 1.0 Version
**************************************************
     The number of configurations
--------------------------------------------------
        724
**************************************************
     The maximum number of atom type
--------------------------------------------------
       3
**************************************************
     The atom types in the data file
--------------------------------------------------
     C  H  Cl
**************************************************
     The maximum number of atoms per system
--------------------------------------------------
              6
**************************************************
     The maximum number of atoms per atom type
--------------------------------------------------
              3
**************************************************
     Reference atomic energy (eV)
--------------------------------------------------
  -1.28036530000000       -1.10383820000000      -0.277999430000000     
**************************************************
     Atomic mass
--------------------------------------------------
   12.0110000000000        3.00000000000000        35.4530000000000     
**************************************************
     The numbers of basis sets per atom type
--------------------------------------------------
       518   688   241
**************************************************
     Basis set for C 
--------------------------------------------------
        401      1
        528      1
        381      1
        645      1
        426      1
         16      1
         17      1
         18      1
        700      1
         20      1
        633      1
        406      1
         23      1
        483      1
         25      1
         26      1
         27      1
         28      1
         29      1
         30      1
         31      1
        723      1
         33      1
        670      1
         35      1
         36      1
        654      1
         38      1
         39      1
         40      1
        316      1
        450      1
        463      1
        695      1
        638      1
        548      1
         47      1
         48      1
         49      1
         50      1
         51      1
         52      1
         53      1
         54      1
         55      1
        653      1
        454      1
         58      1
        376      1
         60      1
        518      1
        722      1
        721      1
         64      1
         65      1
         66      1
         67      1
         68      1
        679      1
        435      1
         71      1
         72      1
        623      1
         74      1
        498      1
         76      1
         77      1
        690      1
         79      1
         81      1
         82      1
         84      1
        593      1
         87      1
         88      1
         89      1
         90      1
         91      1
         92      1
        720      1
         95      1
         97      1
         98      1
         99      1
        100      1
        101      1
        102      1
        104      1
        105      1
        396      1
        108      1
        109      1
        110      1
        111      1
        112      1
        113      1
        523      1
        115      1
        116      1
        117      1
        118      1
        120      1
        121      1
        122      1
        123      1
        124      1
        127      1
        128      1
        129      1
        130      1
        131      1
        132      1
        133      1
        134      1
        135      1
        136      1
        137      1
        138      1
        139      1
        140      1
        141      1
        142      1
        143      1
        371      1
        145      1
        331      1
        147      1
        148      1
        150      1
        151      1
        152      1
        153      1
        715      1
        155      1
        156      1
        157      1
        158      1
        159      1
        160      1
        161      1
        162      1
        164      1
        166      1
        167      1
        168      1
        170      1
        710      1
        172      1
        174      1
        175      1
        351      1
        177      1
        178      1
        179      1
        180      1
        181      1
        719      1
        183      1
        184      1
        185      1
        186      1
        188      1
        191      1
        192      1
        193      1
        194      1
        195      1
        196      1
        197      1
        423      1
        683      1
        637      1
        201      1
        568      1
        673      1
        204      1
        205      1
        206      1
        207      1
        208      1
        209      1
        210      1
        211      1
        212      1
        213      1
        214      1
        215      1
        216      1
        217      1
        219      1
        220      1
        222      1
        223      1
        224      1
        225      1
        227      1
        228      1
        230      1
        233      1
        235      1
        240      1
        244      1
        245      1
        247      1
        249      1
        250      1
        251      1
        252      1
        255      1
        256      1
        366      1
        258      1
        643      1
        260      1
        261      1
        266      1
        267      1
        268      1
        269      1
        270      1
        271      1
        272      1
        273      1
        274      1
        275      1
        276      1
        277      1
        281      1
        284      1
        287      1
        289      1
        295      1
        296      1
        297      1
        298      1
        300      1
        301      1
        302      1
        303      1
        304      1
        305      1
        558      1
        308      1
        309      1
        310      1
        312      1
        714      1
        660      1
        315      1
        318      1
        319      1
        320      1
        321      1
        322      1
        323      1
        324      1
        325      1
        326      1
        328      1
        329      1
        330      1
        332      1
        333      1
        334      1
        335      1
        336      1
        337      1
        338      1
        339      1
        340      1
        341      1
        342      1
        343      1
        344      1
        345      1
        346      1
        709      1
        348      1
        349      1
        350      1
        352      1
        353      1
        354      1
        356      1
        358      1
        359      1
        360      1
        361      1
        362      1
        363      1
        364      1
        365      1
        650      1
        368      1
        369      1
        370      1
        372      1
        373      1
        374      1
        375      1
        377      1
        378      1
        677      1
        380      1
        382      1
        538      1
        384      1
        445      1
        430      1
        642      1
        606      1
        669      1
        475      1
        391      1
        392      1
        497      1
        394      1
        395      1
        473      1
        398      1
        449      1
        665      1
        402      1
        403      1
        553      1
        632      1
        407      1
        408      1
        513      1
        410      1
        460      1
        412      1
        413      1
        618      1
        493      1
        416      1
        417      1
        418      1
        419      1
        628      1
        503      1
        422      1
        424      1
        425      1
        427      1
        428      1
        429      1
        431      1
        432      1
        433      1
        434      1
        436      1
        438      1
        439      1
        440      1
        441      1
        442      1
        443      1
        444      1
        446      1
        447      1
        448      1
        451      1
        452      1
        453      1
        455      1
        456      1
        457      1
        458      1
        459      1
        461      1
        462      1
        464      1
        583      1
        466      1
        468      1
        469      1
        470      1
        471      1
        472      1
        476      1
        477      1
        478      1
        479      1
        480      1
        481      1
        482      1
        484      1
        485      1
        486      1
        490      1
        491      1
        492      1
        494      1
        495      1
        496      1
        499      1
        500      1
        501      1
        502      1
        504      1
        505      1
        506      1
        507      1
        508      1
        509      1
        510      1
        511      1
        512      1
        514      1
        515      1
        516      1
        613      1
        520      1
        521      1
        522      1
        524      1
        525      1
        526      1
        527      1
        530      1
        532      1
        533      1
        534      1
        535      1
        536      1
        537      1
        539      1
        541      1
        542      1
        543      1
        544      1
        547      1
        549      1
        550      1
        551      1
        552      1
        554      1
        555      1
        556      1
        557      1
        559      1
        560      1
        561      1
        562      1
        563      1
        564      1
        565      1
        566      1
        567      1
        569      1
        570      1
        571      1
        572      1
        573      1
        574      1
        575      1
        577      1
        578      1
        579      1
        581      1
        582      1
        584      1
        586      1
        589      1
        598      1
        600      1
        601      1
        604      1
        605      1
        609      1
        610      1
        612      1
        614      1
        615      1
        616      1
        617      1
        619      1
        620      1
        621      1
        622      1
        624      1
        627      1
        629      1
        630      1
        631      1
        634      1
        635      1
        636      1
        639      1
        640      1
        644      1
        646      1
        647      1
        651      1
        652      1
        657      1
        658      1
        659      1
        662      1
        664      1
        666      1
        667      1
        668      1
        671      1
        672      1
        676      1
        682      1
        686      1
        687      1
        693      1
        706      1
        711      1
        712      1
        713      1
        716      1
        717      1
        718      1
**************************************************
     Basis set for H 
--------------------------------------------------
          1      2
          1      3
          1      4
        602      4
        483      4
          4      3
          5      2
          6      4
          9      2
         10      3
        346      3
         11      4
         13      2
         13      3
         13      4
         16      2
         16      3
         16      4
         17      2
         17      4
         18      2
         18      3
         18      4
         19      2
         19      3
         19      4
         20      2
         20      3
         20      4
         22      2
         22      3
         22      4
         23      2
         23      3
         23      4
         24      2
         24      3
         24      4
         25      2
         25      3
         25      4
         26      2
         26      3
         26      4
         27      2
         27      3
         27      4
         28      2
         28      3
         28      4
         29      2
         29      3
         29      4
         30      2
         30      3
         30      4
         31      2
         31      4
         32      2
         32      3
         32      4
         33      2
         33      3
         33      4
         34      2
         34      3
         34      4
         35      2
         35      3
         35      4
         36      2
         36      3
         36      4
         37      4
         38      2
         38      4
         39      2
         39      3
         39      4
         40      4
         41      4
         42      2
         42      3
         42      4
         43      3
         43      4
         44      2
         44      3
         44      4
         45      4
         46      2
         46      3
         46      4
         47      2
         47      3
         47      4
         48      4
         49      2
         49      3
         49      4
         50      4
         51      2
         51      3
         51      4
         52      2
         52      3
         52      4
         53      2
         53      3
         53      4
         54      4
         55      4
         56      4
         58      2
         58      3
         58      4
         59      4
         60      3
         60      4
         61      3
         61      4
         62      3
         62      4
         63      3
         63      4
         66      2
         66      3
         66      4
         67      2
         67      3
         67      4
         68      2
         68      3
         68      4
         69      4
         70      2
         70      4
         71      2
         71      3
         71      4
         72      2
         72      4
         73      2
         73      4
         74      2
         74      3
         74      4
         75      2
         75      3
         75      4
         76      2
         76      3
         76      4
         77      2
         77      4
         79      2
         79      4
         81      4
         82      2
         83      2
         84      2
         84      4
         85      2
         86      2
         89      2
         90      2
         90      3
         90      4
         91      2
         91      3
         92      3
         94      2
         96      2
         97      4
         98      2
         98      3
         99      2
        100      2
        101      2
        102      2
        102      3
        102      4
        103      2
        104      2
        105      2
        106      2
        107      2
        107      4
        108      2
        108      3
        108      4
        110      2
        111      2
        114      2
        115      2
        116      2
        117      2
        118      2
        119      2
        120      2
        120      3
        120      4
        121      2
        122      2
        123      2
        123      4
        124      2
        124      4
        125      4
        126      4
        127      4
        128      2
        128      3
        128      4
        129      2
        130      2
        130      3
        130      4
        131      4
        132      4
        133      4
        137      2
        137      4
        138      4
        143      2
        143      4
        144      2
        144      4
        145      2
        145      4
        146      2
        146      4
        147      2
        147      3
        147      4
        148      2
        148      3
        148      4
        149      2
        149      4
        150      2
        150      3
        150      4
        151      4
        153      4
        154      2
        154      4
        155      4
        158      2
        159      2
        160      2
        161      2
        162      2
        163      2
        164      2
        165      2
        168      2
        169      2
        172      2
        172      3
        175      2
        175      4
        176      2
        176      4
        177      4
        178      4
        179      4
        180      2
        180      3
        180      4
        181      4
        182      4
        183      4
        184      4
        185      4
        187      4
        188      2
        188      4
        189      4
        190      4
        191      4
        193      4
        194      4
        195      4
        196      4
        197      4
        200      4
        202      4
        208      2
        208      3
        208      4
        209      3
        210      2
        210      3
        210      4
        211      2
        211      3
        211      4
        212      2
        212      3
        212      4
        213      2
        213      3
        213      4
        215      3
        217      2
        217      3
        217      4
        218      4
        219      4
        221      4
        229      2
        230      2
        231      2
        232      2
        233      2
        234      2
        237      2
        238      2
        239      2
        241      2
        242      4
        243      4
        244      4
        245      4
        246      4
        247      4
        248      4
        249      2
        249      4
        250      4
        251      2
        251      3
        251      4
        252      4
        253      4
        254      4
        255      4
        256      4
        257      4
        258      2
        258      3
        258      4
        259      2
        259      3
        259      4
        260      2
        260      3
        260      4
        266      2
        266      4
        267      2
        267      4
        268      2
        268      4
        269      2
        269      4
        271      2
        271      4
        272      2
        272      4
        274      4
        275      2
        275      4
        276      2
        278      2
        279      2
        280      2
        281      2
        281      3
        281      4
        283      4
        284      4
        290      2
        291      2
        292      2
        293      2
        294      2
        295      2
        295      4
        299      2
        300      2
        301      2
        302      2
        302      4
        303      2
        304      2
        305      2
        306      2
        310      2
        310      3
        315      3
        317      3
        318      3
        321      3
        324      2
        324      3
        324      4
        327      3
        333      2
        333      3
        333      4
        335      3
        335      4
        339      2
        339      3
        341      3
        341      4
        342      4
        343      4
        344      4
        345      3
        349      4
        350      4
        355      3
        357      3
        362      2
        363      2
        363      3
        365      3
        366      3
        373      4
        374      4
        375      4
        377      4
        384      2
        384      3
        384      4
        388      2
        388      4
        390      2
        390      4
        396      2
        396      4
        398      2
        398      4
        399      4
        400      4
        401      2
        401      4
        407      4
        410      2
        410      3
        410      4
        412      2
        412      3
        413      3
        414      3
        415      3
        416      2
        416      3
        416      4
        417      2
        417      3
        417      4
        418      2
        418      3
        418      4
        419      3
        420      3
        421      3
        422      3
        422      4
        423      3
        424      3
        424      4
        426      2
        426      3
        426      4
        429      3
        430      2
        430      3
        430      4
        436      2
        660      4
        436      4
        437      2
        437      3
        437      4
        439      2
        440      2
        440      3
        442      2
        442      3
        453      2
        453      3
        454      2
        454      3
        454      4
        455      2
        455      3
        455      4
        458      2
        458      3
        459      2
        459      3
        460      2
        460      3
        461      3
        462      2
        462      3
        463      2
        463      3
        464      2
        464      3
        465      2
        465      3
        466      3
        467      3
        468      3
        469      3
        470      2
        470      3
        471      3
        471      4
        472      3
        473      3
        474      3
        475      3
        475      4
        476      2
        476      3
        476      4
        477      3
        478      2
        478      3
        478      4
        480      3
        480      4
        483      2
        483      3
        484      3
        492      2
        492      3
        492      4
        494      2
        494      3
        501      3
        504      2
        504      4
        515      3
        520      2
        521      2
        539      2
        539      3
        539      4
        541      4
        551      2
        551      3
        551      4
        554      3
        560      2
        560      3
        561      2
        564      2
        564      3
        566      2
        566      3
        566      4
        568      2
        568      3
        568      4
        569      4
        570      4
        571      4
        572      3
        574      2
        574      3
        575      2
        575      3
        575      4
        576      2
        581      2
        581      3
        584      2
        585      2
        586      2
        589      2
        590      3
        592      4
        593      2
        593      3
        593      4
        595      3
        596      2
        596      3
        597      2
        597      3
        597      4
        599      3
        600      2
        600      4
        605      2
        605      3
        607      2
        607      4
        608      4
        609      4
        611      2
        613      2
        614      3
        615      3
        620      2
        620      3
        620      4
        624      2
        625      2
        626      2
        630      3
        634      3
        634      4
        639      2
        639      3
        641      3
        643      3
        643      4
        644      3
        645      2
        645      3
        645      4
        646      3
        647      3
        648      3
        649      3
        650      3
        651      4
        652      4
        653      4
        654      4
        655      4
        656      4
        658      2
        658      4
        659      2
        659      4
        661      3
        662      3
        663      3
        666      2
        667      2
        667      4
        672      3
        673      2
        673      3
        674      3
        675      2
        676      2
        677      2
        678      2
        679      2
        680      3
        681      3
        682      3
        683      3
        684      3
        685      3
        686      3
        687      3
        688      3
        689      3
        690      3
        691      3
        692      3
        693      3
        694      3
        695      3
        696      3
        697      3
        698      3
        699      3
        700      3
        701      3
        702      3
        703      3
        704      3
        705      3
        706      3
        707      3
        708      3
        709      3
        710      3
        711      3
        713      3
        714      3
        715      3
        716      3
        716      4
        717      3
**************************************************
     Basis set for Cl
--------------------------------------------------
          1      5
          1      6
          2      5
          4      6
          6      5
          7      6
          9      5
         10      6
        423      6
         13      5
         13      6
         16      6
         17      5
         18      6
         19      5
         20      5
         22      5
         22      6
         23      5
         23      6
         24      6
         25      5
         25      6
         26      5
         27      5
         28      5
         29      5
         30      5
         32      5
         32      6
         33      6
         34      6
         35      5
         35      6
         38      5
         39      5
         39      6
         40      6
         41      6
         42      6
         43      6
         44      6
         46      6
         47      6
         48      6
         49      6
         51      5
         52      5
         53      5
         53      6
         54      6
         55      6
         58      6
         61      6
         62      5
         62      6
         63      6
         67      6
         68      6
         69      6
         70      6
         71      6
         72      6
         73      6
         74      6
         75      6
         76      6
         78      6
         79      6
         80      6
         81      6
         90      5
         98      5
        107      6
        108      6
        111      6
        115      6
        116      6
        117      6
        118      6
        120      6
        121      6
        122      6
        124      6
        125      6
        126      6
        127      6
        131      5
        133      5
        143      6
        144      6
        145      6
        146      6
        147      5
        147      6
        148      5
        149      6
        150      5
        150      6
        151      6
        152      6
        154      6
        173      5
        175      6
        176      6
        177      6
        178      6
        179      6
        180      6
        181      6
        182      6
        183      6
        184      6
        185      6
        188      6
        210      5
        217      5
        219      6
        226      5
        227      6
        228      6
        236      5
        256      6
        257      6
        258      6
        259      6
        260      6
        262      6
        263      6
        264      6
        265      6
        266      6
        267      6
        268      6
        269      6
        271      6
        272      6
        281      6
        282      5
        285      6
        286      6
        287      6
        288      6
        289      5
        291      6
        300      6
        301      6
        302      6
        310      6
        333      6
        388      6
        389      6
        390      6
        398      6
        399      6
        400      6
        412      6
        413      6
        416      5
        416      6
        417      6
        418      6
        419      6
        421      6
        422      6
        426      6
        430      5
        430      6
        436      6
        437      6
        438      6
        439      6
        440      6
        442      6
        453      6
        454      6
        455      6
        457      6
        458      6
        459      6
        460      6
        461      6
        462      6
        463      6
        464      6
        465      6
        466      6
        469      6
        470      6
        476      5
        476      6
        478      5
        478      6
        487      6
        488      6
        489      5
        492      5
        492      6
        500      6
        501      6
        509      5
        512      5
        513      5
        517      5
        520      5
        521      5
        522      5
        525      6
        526      6
        527      6
        528      6
        529      6
        530      6
        531      6
        540      6
        541      6
        543      6
        545      6
        546      6
        566      5
        568      5
        574      6
        575      6
        578      6
        580      6
        581      6
        583      6
        586      5
        587      6
        588      6
        589      6
        591      6
        592      5
        592      6
        593      5
        593      6
        594      6
        603      6
        620      5
        645      5
        677      5
**************************************************
     Configuration num.      1
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.18654238283656        6.95694184298821        7.94141070110527     
   6.48599330430906        7.28574786694523        8.75689069875725     
   7.97462078496238        6.38345690169362        8.44717799400752     
   6.68964334675650        6.36419346019184        7.18180085250097     
   7.87422385947011        8.36502821655074        6.91663360701114     
   5.97684868966184        4.78448278724801        9.74599914648570     
==================================================
     Total energy (eV)
--------------------------------------------------
  -28.0237403341041     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.301327797657017       0.296163757493655       0.505331071289117     
  0.450847167487778       6.730626634894321E-002 -0.928774463385801     
  0.163234325618360       0.205197600621013      -0.344788303624282     
 -0.254507572696918      -0.318299911835153       0.147075360841140     
 -4.935864580062143E-002 -0.235206921158353       0.596651391212896     
 -8.779144467852750E-003 -1.594528813981708E-002  2.548748990886314E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.592985711714284      -0.581289873426192       -1.95301325663317     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.108209792462291       0.590849127943019       0.643009747786604     
**************************************************
     Configuration num.      2
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.18917671290382        6.95745098619937        7.94862124227369     
   6.50299281789386        7.30757221639830        8.78169190849205     
   7.97592418626245        6.37952010630557        8.43887626068802     
   6.68073629675054        6.35755178792041        7.18314340062318     
   7.87218429644915        8.36692513738320        6.91105500262418     
   5.97720070767745        4.78146175944322        9.74762514083721     
==================================================
     Total energy (eV)
--------------------------------------------------
  -28.0092120485413     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.717082562992398       0.309389242722241       0.299247398023096     
  0.566883987029118      -0.106948557126289       -1.17531633479019     
  0.308494355695458       0.132042767846374      -0.249334834494393     
 -0.114351586536457      -3.632280431565918E-002  0.486279775670440     
 -4.175130691947332E-002 -0.288397277326481       0.616017441327493     
 -2.431738652826193E-003 -1.104317669967660E-002  2.269102420863631E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.618564802652585      -0.829821999420080       -2.37719509506403     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -1.216552572501013E-003  0.290028519575243       0.709160889168574     
**************************************************
     Configuration num.      3
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.19123502997743        6.95820879856513        7.95607221485011     
   6.52181555575801        7.32905273470930        8.80271313655132     
   7.97821978506791        6.37600811816380        8.42977266604157     
   6.67146149688120        6.35079342942448        7.18604995416475     
   7.87013339588603        8.36874370526326        6.90564409094774     
   5.97755208896795        4.77843786058003        9.74925735416716     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.9901558742540     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.02429942289828       0.308465375612944       6.836488799786108E-002
  0.613997258465117      -0.249388978428056       -1.33685528783699     
  0.432809337302794       6.700590425972007E-002 -0.161019083924986     
  1.096225822824650E-002  0.216022159648873       0.776925148134046     
 -3.809131835404314E-002 -0.338037773081352       0.631544002896777     
  3.798694945328358E-003 -5.865551502319657E-003  1.904446513364115E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.611062304300503       -1.06108406028988       -2.70970886925704     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.118309984104046       3.053540461675121E-002  0.721698714591939     
**************************************************
     Configuration num.      4
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.19247060567435        6.95921459242137        7.96357831498535     
   6.54261310385690        7.34973136276542        8.81943501096737     
   7.98190746169417        6.37271182169295        8.42015141503671     
   6.66222203998451        6.34473002524382        7.19145544595852     
   7.86807221518452        8.37047046501996        6.90040526342224     
   5.97790459048347        4.77541255423429        9.75089495995291     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.9734664781386     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.18433413336586       0.288675389170228      -0.154507821039555     
  0.595877747469602      -0.352615371755702       -1.40727459711864     
  0.513452529976893       2.633658784627107E-002 -9.316298704734753E-002
  0.104189259973469       0.420543680521802       0.995406420033047     
 -3.947329363267543E-002 -0.384107774639825       0.642902879437587     
  9.723237851532594E-003 -3.321815147060191E-004  1.449918419097840E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.580986408531384       -1.26777395642550       -2.92600555757345     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.225630398456638      -0.158120524450830       0.684836593151029     
**************************************************
     Configuration num.      5
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.19275485571324        6.96045243890994        7.97096052208476     
   6.56532715949806        7.36927607481450        8.83163106558797     
   7.98724655177888        6.36950038576907        8.41023075969394     
   6.65331773345471        6.34001932137138        7.20006256523955     
   7.86600035110114        8.37209284730015        6.89534162617138     
   5.97825979744883        4.77238731490583        9.75253673600309     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.9649717445498     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.17571806583938       0.241389424482975      -0.350369121007806     
  0.515759981103467      -0.412831852606552       -1.38490034335691     
  0.534244546503413       2.214038906416382E-002 -5.315537099873680E-002
  0.154782009039954       0.567313924810288        1.12975327159764     
 -4.566046753945949E-002 -0.421851875564354       0.645660293039950     
  1.538986357911262E-002  4.685434559468737E-003  9.728775352543455E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.542026942038891       -1.44631724020062       -3.01329497115290     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.307814910809345      -0.257745418738944       0.604649701092378     
**************************************************
     Configuration num.      6
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.19209476836540        6.96188410667647        7.97806161947568     
   6.58970011668523        7.38749295783256        8.83937338022303     
   7.99430399304261        6.36636006850759        8.40013949183635     
   6.64491135944115        6.33713311071556        7.21230351550479     
   7.86391618671351        8.37360033388326        6.89045404987596     
   5.97861931895216        4.76936326197160        9.75418150430228     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.9671738316026     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.991041617765059       0.162052535328749      -0.516808357628496     
  0.380499468662590      -0.425987743445258       -1.27030653466805     
  0.487834118275262       5.951743183982473E-002 -4.263773182935534E-002
  0.158351373028632       0.651871020030342        1.17740687567760     
 -5.674677976220696E-002 -0.460941109056950       0.647576446006516     
  2.043920531023203E-002  1.255212097278159E-002  2.561838360627443E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.500293543601303       -1.58883682075185       -2.96136849572331     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.358777864422860      -0.259609606937555       0.489870218839846     
**************************************************
     Configuration num.      7
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.19063863921142        6.96344605074503        7.98474779236343     
   6.61529689721387        7.40433988711833        8.84303039599153     
   8.00293046487280        6.36341126806307        8.38991132520645     
   6.63701434118650        6.33634353082766        7.22833144633076     
   7.86181664841925        8.37498247360933        6.88574294317075     
   5.97898447270789        4.76634272332111        9.75582720152314     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.9781832722713     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.645806324083660       5.590650897620993E-002 -0.654680407775407     
  0.197697823571820      -0.389570917894461       -1.06505456092676     
  0.381436836805746       0.133299058200941      -5.472011765140288E-002
  0.111866415490352       0.671773846248815        1.13810407994624     
 -7.238657470616656E-002 -0.490998622963673       0.638365673208965     
  2.511506405082596E-002  1.989531251695782E-002 -4.512850583726528E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.462973440335275       -1.69012593716373       -2.77513600535627     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.372688725444166      -0.162535290652034       0.355858276247008     
**************************************************
     Configuration num.      8
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.18866394675253        6.96505287291692        7.99090831756200     
   6.64152972692132        7.41993385536599        8.84326227007524     
   8.01278392305924        6.36089114894043        8.37950743123041     
   6.62947732311522        6.33771446245800        7.24801998348896     
   7.85969762812254        8.37623095606820        6.88120582986162     
   5.97935667952355        4.76332756714287        9.75747193280655     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.9928087325920     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.170759134774571      -6.154653206809590E-002 -0.771812372110850     
 -1.729087023322768E-002 -0.303535249390283      -0.778602826333505     
  0.232347154259048       0.230117699905453      -7.980431329792387E-002
  1.519981041810476E-002  0.626023229726773        1.01569631934322     
 -9.112210047359069E-002 -0.519581220566182       0.625328560374109     
  2.925446385832294E-002  2.728325677806273E-002 -1.201949820543690E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.426540006328733       -1.74007357608045       -2.45845405946988     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.358563513650353       2.472560594899320E-002  0.222113671036776     
**************************************************
     Configuration num.      9
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.18655233098692        6.96661038431377        7.99644896725551     
   6.66770719498069        7.43455173058246        8.84099014715040     
   8.02338489965543        6.35911125909635        8.36884699990949     
   6.62198943917375        6.34109892560252        7.27097530717528     
   7.85755405780426        8.37733816458227        6.87683902711231     
   5.97973709678900        4.76031996613908        9.75911352043189     
==================================================
     Total energy (eV)
--------------------------------------------------
  -28.0045857333209     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.388324905640565      -0.164403288161531      -0.863752654643638     
 -0.245439233298816      -0.175943682041379      -0.432274604270308     
  6.451955925158412E-002  0.332774354539579      -0.106559885257738     
 -0.130427993659467       0.515390537655926       0.816662059185852     
 -0.111966583622868      -0.544441803806384       0.604821483887016     
  3.301733894548283E-002  3.491991904790210E-002 -1.959511826143525E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.388576391701114       -1.73295960049795       -2.04131862604481     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.315603267479831       0.284386490736169       0.110154295533905     
**************************************************
     Configuration num.     10
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.18475286667559        6.96803600812049        8.00129583098878     
   6.69309549403926        7.44860391865096        8.83732782595594     
   8.03419358957192        6.35840180932276        8.35784392648742     
   6.61408228272830        6.34614115477463        7.29655723388912     
   7.85538022279175        8.37829738217250        6.87263689982106     
   5.98012670672196        4.75732204745321        9.76074984859211     
==================================================
     Total energy (eV)
--------------------------------------------------
  -28.0086979225255     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.972952225567169      -0.221774758301138      -0.918967958420826     
 -0.460986280654188      -2.426708095614969E-002 -6.179938031712918E-002
 -9.711394385425863E-002  0.423114065072625      -0.125584531663175     
 -0.318938070303459       0.346527843808216       0.553850252589692     
 -0.134393157064234      -0.567554720832901       0.577501961658676     
  3.638451890095502E-002  4.207018993389786E-002 -2.672653605063267E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.342968070900867       -1.66984787682180       -1.56349172024664     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.251651020681670       0.587072371026485       4.112277423782901E-002
**************************************************
     Configuration num.     11
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.18373520242528        6.96928367633057        8.00540466172762     
   6.71700139953361        7.46257825730524        8.83346692821802     
   8.04469016374310        6.35905336706042        8.34643713218899     
   6.60514958489721        6.35229807661920        7.32392062221228     
   7.85317003257492        8.37910233760752        6.86859212083618     
   5.98052643858004        4.75433577597778        9.76237908432636     
==================================================
     Total energy (eV)
--------------------------------------------------
  -28.0043011182906     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.51640701311619      -0.204896335575752      -0.919317028597847     
 -0.634688918476487       0.123495261412216       0.283668742635663     
 -0.230287790824603       0.485800755765089      -0.130972547725973     
 -0.536348469931045       0.135126729040442       0.251864484633364     
 -0.155126978767899      -0.590350464569953       0.547646973803763     
  3.896520210697147E-002  5.014835933923507E-002 -3.408024625366983E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.286832731670035       -1.56419716663108       -1.08357879985536     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.172982886959225       0.892012917047274       2.972728154252218E-002
**************************************************
     Configuration num.     12
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.18393579322373        6.97036682062951        8.00877512273736     
   6.73886614652560        7.47694984949921        8.83051848422352     
   8.05444620499338        6.36126741691413        8.33460923187733     
   6.59449200884669        6.35888966086144        7.35209417615767     
   7.85091773792614        8.37974670014338        6.86469650880150     
   5.98093688817606        4.75136322330161        9.76399916999922     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.9952827786321     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.94723306141738      -9.745363712199395E-002 -0.853107052423545     
 -0.739175744234180       0.232156375299107       0.549816920539146     
 -0.317802187745299       0.509933164066485      -0.120049808635733     
 -0.756904054453156      -8.970122651390325E-002 -4.932813221905323E-002
 -0.175800861804858      -0.611924731549986       0.511183341899714     
  4.125929911396106E-002  5.632364448214409E-002 -3.988081443660312E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.220917950806905       -1.44184899931208      -0.668108759031704     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -9.047865796283999E-002   1.14920796348497       7.837097298682122E-002
**************************************************
     Configuration num.     13
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.18570073662984        6.97137174960806        8.01146041947964     
   6.75835369849956        7.49206816762724        8.82933849207169     
   8.06318026314134        6.36512157200453        8.32239537348077     
   6.58140022039561        6.36519282004066        7.38010922544303     
   7.84861772405387        8.38022459737077        6.86094015860955     
   5.98135869145224        4.74840606905354        9.76560854545328     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.9886006769607     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.19753914958166       9.580127020066379E-002 -0.728863089542779     
 -0.758981220252771       0.270560097938748       0.693696442331027     
 -0.348178719745801       0.489471163492982      -9.212581673704605E-002
 -0.939719643534585      -0.284763777595286      -0.302221857568618     
 -0.192275089862718      -0.632508664437482       0.474957641201445     
  4.311178894149836E-002  6.105542126020305E-002 -4.416773116934283E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.150812575153233       -1.33625467103176      -0.375364779922747     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -2.147058947271448E-002   1.30976435030419       0.172915505967735     
**************************************************
     Configuration num.     14
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.18923082346552        6.97245367686071        8.01356008086767     
   6.77540007551167        7.50805669526311        8.83038941652281     
   8.07079435985668        6.37054999332382        8.30988508825823     
   6.56528597023346        6.37058016888473        7.40715214186059     
   7.84626522546985        8.38053039778079        6.85731293419916     
   5.98179207053497        4.74546557139281        9.76720576676463     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.9905327697827     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.21163990394089       0.343963200096946      -0.580913540199390     
 -0.695669904033030       0.224783958462787       0.702467757661456     
 -0.313784917513819       0.421352706625632      -4.873532004864342E-002
  -1.03690135496161      -0.404176305866829      -0.459262157951963     
 -0.207310817896663      -0.651045493550708       0.433397575238287     
  4.375995601323742E-002  6.506007763090300E-002 -4.791260710816979E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -9.921476019394949E-002  -1.28419157400714      -0.240707927962876     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  7.084091127722169E-003   1.33726882199350       0.284730398154966     
**************************************************
     Configuration num.     15
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.25192726992017        7.01175251012844        8.00837355114985     
   6.89745072312011        7.59678127702057        8.89525225593802     
   7.99619621032011        6.30136228253108        8.39951478567246     
   6.46576426227095        6.41986112997506        7.43936372495709     
   7.82000994470416        8.39756461979905        6.83571088936512     
   5.99121268600591        4.70929413157791        9.77476620859365     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.9081521068654     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.14696940834667       0.266130805513861       4.168280046227767E-002
 -0.236850910056345      -0.654745278897926      -0.793188655385381     
  0.428211233083173       0.328226181886216      -0.580107722986700     
  0.721472674558178       0.882053309409224       0.899293988464332     
  0.178260725896992      -0.873373597298953       0.468330074945417     
  5.727199413135405E-002  5.277109906080076E-002 -3.547475664268762E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.637275804198373       -2.67684932359135       -2.34394595262231     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.728035602827449       0.185561968067009      -0.491917815856313     
**************************************************
     Configuration num.     16
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.26792381643265        7.07479510403982        7.99406674135389     
   6.93538390935543        7.51143321178578        8.93807013999545     
   7.97527349553040        6.32795320105085        8.29745989342625     
   6.46796819447155        6.58054736939293        7.52510091772438     
   7.82249149861540        8.39009385403891        6.84533119787761     
   5.98168581206250        4.68678176830587        9.76775043393510     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.9848662754134     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.606647900769986E-002  0.962814298577224       0.744028701588955     
 -0.209729532266433       0.363487408919779      -0.108908572290166     
   1.09957869144576      -0.340021333827842      -0.339352446201576     
  -1.24340167219673      -0.648729757810461      -0.643351746880943     
  0.223729473365388      -0.394907784113256       0.373811658380440     
  4.463789571875205E-002  5.665619994171125E-002 -2.767551125914236E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.22079335687539      -0.350593508392675      -0.828088557713750     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.130556103091955        1.03531610169295       0.513979349752230     
**************************************************
     Configuration num.     17
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.34575865741788        7.15707127960270        8.01687865343316     
   7.04877970948641        7.54033465049824        8.99678708492334     
   8.01927757764381        6.26835447906421        8.31420762337501     
   6.42162171629743        6.66594724982717        7.57495503681184     
   7.81977009327415        8.35726511184667        6.82013630884119     
   5.94864058306295        4.68710756473425        9.77461259350218     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8304186903472     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.37200630310886       -2.78367421156861       0.509322500657289     
 -4.266108512795301E-002  0.650267964209794      -0.112237234643980     
 -0.265335973298110        1.34597690525580       -1.01636770338335     
  0.907586375407845       0.355174714793712       0.683196564940368     
  0.721502978161404       0.381403624560803      -5.143878575573645E-002
  4.965543304726464E-002  4.959310493085326E-002 -1.220413354668599E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.17804237017294       -1.12317834631895       -1.07621413048381     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.453533846029762       0.484538436850685       -1.17970180478394     
**************************************************
     Configuration num.     18
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.37509775114871        7.16516783779593        8.05950279968195     
   7.16127895673448        7.63496803867086        9.01314660939994     
   8.04060739938638        6.26794192560710        8.30801096105922     
   6.42134722281459        6.63519818216087        7.47908955599454     
   7.82026949408411        8.33813900662796        6.79904184325411     
   5.92690022714837        4.69811974273647        9.78851864725882     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5581781664587     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.32392528785542       -3.24718118003216       -1.51281499087061     
 -0.506913546879594       0.323457583915037       2.367666060673856E-002
 -0.178506318456937        1.25976202055896      -0.774839205596067     
   2.01734132706688        1.19087805459229        2.33150272683836     
  0.931632118316705       0.438698664377946      -6.025995262741623E-002
  6.114030807072419E-002  3.391715686039310E-002 -7.332487840423898E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.97952331908074       -1.48320352152597       -1.79509995985542     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.208971340963984      -0.502881139887275       -2.53555480080574     
**************************************************
     Configuration num.     19
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.36485444387213        7.13147280503128        8.07170154332563     
   7.24588921155171        7.61646815498952        9.06489734916930     
   7.96281515540667        6.27289191970800        8.32435241837074     
   6.51526303194988        6.66506513206686        7.50381090924366     
   7.82717001458492        8.33400283293087        6.78124668845809     
   5.91494599902847        4.71229060623581        9.79432723502541     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6819437773188     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.55705511680927      -0.281821257913805      -0.474500882018380     
 -0.770329292993623       0.100393886310139      -0.812727563357012     
   1.36372415786698      -0.371561108961510      -0.566285604106371     
 -7.307386623478078E-004  0.474306505405000        1.57512001396074     
  0.879570908922583       2.266710120850331E-002  0.304468130568317     
  8.529485577657504E-002  5.786993881290637E-002 -2.657261360507874E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.579770083180232      -0.383733716930099       -2.56886949628094     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.653696686567796      -0.152413248304803       -1.28091712498317     
**************************************************
     Configuration num.     20
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.35940251745598        7.11620925131195        8.05297021281424     
   7.28354108739237        7.60777359332534        9.07873309880226     
   7.94169333645664        6.21573882240064        8.37403680131626     
   6.57905641900908        6.69534184071391        7.54507478075941     
   7.83282487249178        8.33126657783982        6.77155033204315     
   5.90434128515272        4.72320792906998        9.80150278920893     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4911868604006     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.96945193912426       0.584749043702716        2.51925697856911     
 -0.862362506082477      -0.133259800738598       -1.49748812148790     
  0.832364840928333       0.539446242412651       -1.03874942704170     
  -2.93044960634577      -0.926335715228515      -0.256548356712578     
  0.889509785891735      -0.136024380531599       0.315276926220794     
  0.101747453830719       7.245644842398057E-002 -4.072364407086887E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.33822763786882      -0.877349932761746       -2.50758107808829     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.801692743180894       0.766565116744865      -7.083663235324392E-002
**************************************************
     Configuration num.     21
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.35117610828415        7.05171759103991        8.08548215436383     
   7.19890051480814        7.62654500978562        8.97523141545222     
   7.96389563043145        6.18984602930616        8.33286275575474     
   6.37519888501169        6.66820671570061        7.59113081887883     
   7.83105955345837        8.32555065310822        6.77798798487020     
   5.93142730591472        4.75367151511289        9.79239563429247     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8064119922874     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.42815707285825      -0.244382042179660       -1.83672068132813     
 -0.429277209776488       0.385009957689919       0.572178463229861     
  0.777441468477614      -4.867928033333802E-002 -0.580849539776474     
   1.42628119581559       0.466950887329523        1.36931219657202     
  0.583691113248682      -0.606090608154170       0.490308467773308     
  7.193780638203631E-002  4.893192931590015E-002 -1.400545901739600E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.13194528034749       -1.15695793961066       -1.36105819723890     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.839048477571718       0.932141325625780       -1.38924868028763     
**************************************************
     Configuration num.     22
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.29434388349140        6.98324543638939        8.09236620677437     
   7.48227125655078        7.52664221365277        9.05752160385019     
   8.11396426853437        6.16596769624770        8.06548162438143     
   6.24432783247545        6.72500399523914        7.95348731203746     
   7.81721545433148        8.33299713317842        6.76580788737048     
   5.93892234769971        4.77509059221601        9.78724346078403     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8550130133688     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.29472643800398       0.466365933934000       0.662591628473948     
 -0.494002850575057      -0.359103775622166      -0.730063340918381     
  -1.70124845338723       0.988199871093498      -0.416381833986790     
  0.218717876172188      -0.275388723306828      -0.184325074763856     
 -0.353621239090618      -0.882015967610739       0.676656006189175     
  3.516333786555823E-002  6.113065969139449E-002 -8.749474748097931E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.31681400708567       -2.47728124822662       -1.89296108740210     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.431601105936235       0.907615663354409       8.947146632700340E-002
**************************************************
     Configuration num.     23
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.30056194862982        6.97771284634622        8.10200933634389     
   7.47771580733492        7.54485467443866        9.06464737348026     
   8.10392469231558        6.18015617519346        8.03206189666973     
   6.21771879866496        6.72199211812701        7.99211012317938     
   7.81536221105340        8.33035371742929        6.75937361307910     
   5.94215564336708        4.77712149988824        9.78936751623806     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8680694949749     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.00180532575712       0.880396485686105       0.616423738458501     
 -0.345958155216800      -0.577631457890793      -0.891066904478704     
  -1.34143722073781       0.622469752896413      -0.222957928786541     
   1.03843873962761      -0.116837169653374      -0.187891598477383     
 -0.386056184437218      -0.871003160692123       0.691722709703128     
  3.227106181485174E-002  6.151937527151496E-002 -7.170239875514797E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.82643682630892       -2.33771043832243       -2.05657674320973     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -2.373188903403649E-002  0.676517179443288       0.229657331309320     
**************************************************
     Configuration num.     24
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.27188471592147        6.97509656788697        8.09050984032354     
   7.46549958942885        7.58382131910329        9.07118448848861     
   8.05776211906097        6.23078320758946        7.93577607709709     
   6.16879830202460        6.71075595719913        8.10898693031107     
   7.81676136707645        8.31978772533517        6.74784441751084     
   5.95955151471727        4.78194331157945        9.80249703163816     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7513110019611     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.116514130070096        2.19793221016740        1.57295043283140     
 -0.211169752063428       -1.20815975597489       -1.58253808154998     
 -0.617334037501154      -0.284396970249215       7.620552087324942E-002
   1.32872116946374      -2.857559321509841E-002 -0.644371559846029     
 -0.626571224465133      -0.740779280449070       0.583924186499354     
  1.093366170023889E-002  6.304105649333254E-002 -5.610133508260905E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.67792479130306       -1.91774692970173       -2.60703871669467     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.853439178784904       9.487629328788940E-003  0.741471756341590     
**************************************************
     Configuration num.     25
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.25009382030630        7.00233973728531        8.08177512727675     
   7.44990429534245        7.58932163474410        8.99632299639047     
   7.98080693510449        6.28434060744382        7.79354775551590     
   6.16842767198761        6.70002981036455        8.21510481838079     
   7.80100465458549        8.29505957229121        6.76002311306925     
   5.99055358786807        4.79335207236817        9.80266788097675     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7400522322250     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.662415692851024        1.76625434385003       0.572372580790883     
  0.430909588495251      -0.587311289084231      -0.131552044157500     
  0.143272603689818       -1.11681606318115       0.452066403949085     
  0.900787365567199       5.136222568488317E-002  -1.06204198614932     
 -0.790316984305933      -0.151783714440466       0.141871132910849     
 -2.026398668094431E-002  3.873956670135791E-002  2.655933895867496E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.62884653483678      -0.264906366433624      -0.930437299244997     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.04482628478690       9.090581827730755E-002   1.39067488166598     
**************************************************
     Configuration num.     26
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.25364096153233        7.06381975942770        8.10074360162331     
   7.44821376008727        7.57118221434299        8.93267752992034     
   7.92064458046886        6.28584533812173        7.69764540006729     
   6.19661921716529        6.68971768342936        8.25529434428821     
   7.78315176849547        8.27183276517181        6.76663756025166     
   6.01005314196569        4.79803048877376        9.79972715795471     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4992868585409     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.993211666462957       -2.30382003141686       -3.90443683792862     
   1.62342073722181        1.69200750630021        3.73617807263543     
 -0.361071873816842      -0.259253579850125        1.34253300320543     
  0.584409695454196       0.385517274810780       -1.06812522825803     
 -0.813740482012642       0.467858606674715      -0.152685008830168     
 -3.908470649261669E-002  1.853129193836860E-002  4.562849767472106E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.38239566821724       0.910658600968597        2.01675014057800     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -3.714893502653722E-002  0.926397856480662        2.41396347357622     
**************************************************
     Configuration num.     27
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.24866963500600        7.12841318023626        8.07762331143683     
   7.54012741348472        7.61738855261902        9.02817339813533     
   7.80162616603350        6.27362394825146        7.62444748796285     
   6.26777424824475        6.69274011220340        8.25681550046891     
   7.74833366332992        8.24367913675390        6.77817256368594     
   6.04282797273367        4.80116920424012        9.79400944695142     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5811278055994     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.25283623477756       -1.08385225743978       6.133633472991843E-002
  0.446958748822505      -0.763501971506901      -0.348054002981674     
  9.986657942451498E-002 -4.274596617794402E-003   1.72621838228212     
  -1.03956865073175       0.542008367249699      -0.633043104108246     
 -0.696785859401317        1.33409714014854      -0.849419566070339     
 -6.197360138193608E-002 -2.413589772990982E-002  4.229003142539487E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.334087064063752       0.462122964041585      -0.484801314338831     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -6.273929226341531E-002  -2.19153969629863       0.927963725211213     
**************************************************
     Configuration num.     28
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.25448080106695        7.14084136394238        8.05118686509024     
   7.62450135594534        7.62687095855001        9.10972925896566     
   7.73201563072341        6.25645394470469        7.64167574946288     
   6.28151711536321        6.70317100783050        8.22975362688862     
   7.72337239153179        8.24903717943929        6.78682579006898     
   6.06340832505066        4.79136852458387        9.78824346313795     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4107164804825     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.62334081539431       5.362279875737855E-002   2.74379990607437     
 -0.568961110247619       -1.68430962633464       -2.48389566746594     
  0.858114199997180      -0.550273857669735        1.12367495232499     
  -1.33611926853339       0.750998788816746      -0.292056343106025     
 -0.509194087028497        1.47222891092740       -1.11918733788473     
 -6.737287882444673E-002 -4.403741804907865E-002  2.649468069086027E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.711888254021898       0.593790541689596       -1.98338325853728     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.805490575614389       -3.08234130652379      -0.594472715818487     
**************************************************
     Configuration num.     29
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.30706093947422        7.16166786458920        8.08039296474459     
   7.75195621366853        7.44370796865928        8.99254271685427     
   7.67495230717014        6.23385764627211        7.74928220601294     
   6.21025102151311        6.85968894872948        8.12648223737853     
   7.65177379485457        8.27637213234769        6.79934578792963     
   6.11726748181111        4.76114459029177        9.77537821839455     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8252611509231     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.48445131820416       -1.27963326771968      -0.578036492881674     
  0.293515103576461       0.470979131352162        1.27935130355621     
   1.07009188538407       -1.45806038656237      -0.155684724721496     
  0.934163284835016       0.988066165605333       0.443818280804414     
  0.223971925916783        1.34336571441987       -1.03596600529580     
 -3.819138416152224E-002 -6.656904021328883E-002  4.550727984606501E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.885137041242555        2.21514013201477        1.98282052181566     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.793175139615743      -0.801504573013305      -0.351962369836528     
**************************************************
     Configuration num.     30
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.30813164785998        7.08871243544600        8.10348973033280     
   7.99631308500537        7.25366954952202        9.09719752930122     
   7.86819825146928        6.19135719082124        7.64084456396871     
   6.25017521650962        7.20792810698958        8.13271127082016     
   7.60128346290465        8.30839861011697        6.80673022496626     
   6.12698717910899        4.74404398081073        9.75996191203761     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4040129162481     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   4.00565637376571      -0.985366893344638       0.839633315985071     
  -2.13104865709384       0.190044194002747       -2.08209712138320     
  -1.88154220687342       0.694232597098387       0.841389314771298     
 -0.711874579851667       -1.10321186797066       0.917646138968905     
  0.710386690558372        1.22888900079300      -0.571447964950154     
  8.649114292692314E-003 -2.318158630501096E-002  5.467939131192527E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.97786028278067       0.395319465645727       -1.89920408854423     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.90702595454482       -1.63494443914725       -1.99108108922988     
**************************************************
     Configuration num.     31
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.42549513581180        6.98352676524791        8.11755707666659     
   7.87942206908261        7.20584331204054        8.97701833687828     
   7.73979006684794        6.11094636481676        7.64509768035412     
   6.36122005753383        7.03711256782781        8.19379663107085     
   7.59098148406582        8.36639356186139        6.82469032877697     
   6.10888846477010        4.74699007475194        9.74187655085926     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7317895320880     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.63520198522917        1.12428186308971       -3.47907744602047     
   2.07700076771517        1.13126307794885        3.34345211084506     
  0.598427194876919       -1.56818026670242      -0.736406447018566     
 -0.665828397579818      -0.535087795680992       0.479906793005569     
  0.582146877857178      -0.142298814135572       0.354309564736942     
  4.519604483262828E-002 -1.258293409137762E-002  3.984451167708158E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.16332356933435       0.904705207161779        2.15819105206588     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.535299049399114        1.71450702348247       0.722568682190470     
**************************************************
     Configuration num.     32
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.47921940874919        6.95691147158119        8.02717332486856     
   7.90898587746852        7.26863096144235        8.97231360785079     
   7.64706813573769        5.93510021770806        7.59845799624258     
   6.41914806079439        6.72908885249347        8.37595866439851     
   7.58136772012026        8.39377905262162        6.85178287414312     
   6.10074373482630        4.76425307442565        9.73433514029920     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7520229945746     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.35840214123575      -0.606144109191308       0.111374691159038     
  0.943626236007173      -0.252813960009907      -5.395695747809293E-002
  0.975563002615458        1.00422158843230       9.252034948534858E-002
  0.470661310598056       0.801756422898071      -0.613862407161919     
  5.355121709692390E-003 -0.846893601036301       0.387680107147589     
 -3.794587815314767E-002 -0.102058386653731       7.909821234177200E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.412992238073003       -2.49372710129983       -1.03098669086907     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.681924499037062       0.430201632141369       0.535974121781969     
**************************************************
     Configuration num.     33
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.48041292585366        6.95089217328680        7.98024335234612     
   8.00414847274502        7.27806649378880        8.95183692155700     
   7.63984232865705        6.00407513280106        7.53513160912791     
   6.43011758195221        6.63998217047934        8.43079875527576     
   7.56842460352626        8.38542200323445        6.86676110511786     
   6.10491314363809        4.77555448664638        9.73770697413028     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6276427384321     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.11396534551076        1.21636949241728        3.16919602914097     
 -9.303000424090926E-002 -0.965641132517312       -1.60255463368565     
   1.39295739969841      -0.860834163621501      -0.775884010159763     
   1.06063224326022        1.20319089528195      -0.878784869072987     
 -0.175529415009140      -0.477398754963733       7.902923085451041E-005
 -7.254060895164262E-002 -0.116920117262677       8.720415939875514E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.30708217551252      -0.670075277131122       -1.78488190608186     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.64644252087572       0.313752606729380      -0.134795287600856     
**************************************************
     Configuration num.     34
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.43584087466112        6.96319079265884        7.97362150644243     
   8.13345454271306        7.20886797979687        8.78640663705534     
   7.74584734214912        6.05837542048333        7.38295247702851     
   6.51529774935007        6.62099591235779        8.43463682951714     
   7.55730477047761        8.36497915909503        6.89049737862358     
   6.10401371609665        4.79469799747172        9.74276513320370     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.9125032828965     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.42665746499293       -1.23540662202190      -0.146367029775582     
  3.555553141265096E-002 -0.462529009851487      -7.392233695517504E-002
  0.177290143386822       0.708482204255953       0.532036428295930     
  -1.03059127100528       0.581221953192624       1.509428242821398E-002
 -0.519567835999184       0.571748631341004      -0.465401325034427     
 -9.030081154133515E-002 -0.165265897915341       0.138430997040411     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.463277333857498      -0.186729874574409      -0.101900042154447     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.326877422222282       -1.30537735228706      -0.120543547326846     
**************************************************
     Configuration num.     35
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.41165787461146        6.93090868088455        7.97673835975388     
   8.26095539214916        7.07847988578341        8.61213720918516     
   7.86297435487340        6.15866624539748        7.27788705415488     
   6.48461872272251        6.66428579177209        8.43815725533973     
   7.56019107189330        8.35965138125059        6.90739545864801     
   6.09121613797654        4.80984617453699        9.74815026615531     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7484957592224     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.69543827389743       -1.01224051534931       -2.15776374083112     
  0.101719654638114       8.565495490857086E-002   1.35669207295683     
  -1.21048200198355       6.501641047062877E-002  0.804851151795902     
 -0.865411522556856      -2.850722079265159E-002  0.275774512213162     
 -0.608560862724965        1.07073751502965      -0.448186455616852     
 -0.111595610205047      -0.180721659807203       0.167290215365640     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.181408467717153        1.36828578407527       0.651823616710875     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.475348132107667       -1.33888539583782       0.898564251027298     
**************************************************
     Configuration num.     36
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.42169397784298        6.89063960096696        7.95927343083604     
   8.33108194164244        7.00432890175616        8.58322522012424     
   7.87326387770447        6.21193521645103        7.26506355096451     
   6.41379657878165        6.68038460134471        8.45438453166692     
   7.56778397826719        8.37449004111373        6.91081636345359     
   6.07941130536045        4.80905488807226        9.75280472617090     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6608708920505     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.04091581308909       0.605516772321866       0.307783349946611     
 -0.952248138018292       0.141528372660625       0.894048150697017     
 -0.843654484416575       -1.47752628931512      -0.551240755599554     
   1.35000379232978       7.817193982641811E-002 -0.606173228731895     
 -0.471598097752408       0.811119305366862      -0.196157952224526     
 -0.124564950284096      -0.159464680702002       0.152245961859627     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.84811513151155        1.97458289581349       0.578631569157622     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.265945509058551       2.865424527717046E-002  0.870799142184738     
**************************************************
     Configuration num.     37
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.49147584371405        6.80583444575811        7.93626774905630     
   8.33156246710693        6.79550068023178        8.61583296360484     
   7.75113946858533        6.06762134730877        7.08062443818963     
   6.52279578012548        6.73347132943852        8.35551457964107     
   7.58614557535628        8.43312065884124        6.92267968856092     
   6.03847853110596        4.80454552403081        9.76994953035634     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8694860479548     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.77013337353068      -0.252673003517169       -3.24469423433706     
  6.062197178298014E-002  0.263730512485846       0.526780943656583     
 -0.854702241406713       0.761203314437703        1.53758566452077     
 -0.981097790225450      -0.259351791056887       0.509803101631692     
  2.718374377429163E-002 -0.416467242106720       0.597098721307328     
 -2.429603741590543E-002 -9.484681049376757E-002  7.329694341430806E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.202161893973144       -1.32512011265363       -1.58032030795685     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.701063452333682      -0.269969454832189       0.279553266176554     
**************************************************
     Configuration num.     38
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.63448092526180        6.77905717339484        7.78068724113900     
   8.29105538256392        6.70902253129688        8.72194015249405     
   7.52661216920119        5.97029132976982        7.04970076452682     
   6.59402910103764        6.79007958506922        8.30245457317367     
   7.59161102998156        8.40064545560663        6.93561438838939     
   6.00096414281005        4.85685604588117        9.80785134519004     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6890909343160     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.69740230725411       0.604418382194350        2.33104674113263     
 -0.193169528578765       3.720998049548591E-002  -1.86017329165979     
  0.799425989508400       1.306180606294932E-002  0.138949620476812     
   1.43930019598896      -0.367231997696013      -0.673054260797442     
  0.676756056848317      -0.232783334290608       5.741540546175046E-003
 -2.375643163376969E-002 -5.557963533105605E-002  5.805416618175505E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.08297375995091      -0.654256883922600       -2.37842331661240     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.465753276019427      -5.005189642777998E-002 -0.571058791658290     
**************************************************
     Configuration num.     39
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.65734489785001        6.77919002305535        7.70943989890786     
   8.31445128145838        6.64180860098545        8.53127272404944     
   7.47910336875234        5.91427847769355        7.08339817356540     
   6.72713159862998        6.78680152952506        8.22320777288538     
   7.60211440412526        8.37278111247100        6.95025510848977     
   5.97349216338976        4.89538010347040        9.83733671559317     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6856204054309     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.76778740639430      -5.681989067957599E-002  0.142155661719000     
   1.45977154648681       5.269135189555867E-002  0.361753282588525     
  0.760293885417452      -0.123396092391213      -0.799480673405350     
  -1.19222524371810      -0.219700690745634       0.896182545302015     
  0.744008327402292       0.386770018711296      -0.622312498210990     
 -5.159728971675664E-003 -4.175207337286518E-002  2.166377958681855E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.19636424644916       0.316664633148078        1.15450419264040     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.288329219911697      -0.330857927963049      -0.408457172035985     
**************************************************
     Configuration num.     40
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.60453595875733        6.75175741993920        7.63115993390745     
   8.40034111445220        6.65358194074629        8.44971143099500     
   7.60078335724672        5.86883623681685        6.97454651065109     
   6.65511428533940        6.70992244205717        8.29953409910545     
   7.64030205720540        8.34133519147568        6.94947494679165     
   5.94172514164828        4.94547429010697        9.87429098241260     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8202858062900     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.953063424325937       -1.07067043612011        3.59969810587085     
 -0.581558641799240       4.644727935931082E-002  -1.26474580303630     
  0.121478063063656       0.503561735215727      -0.307273607338420     
   1.12419293601439      -0.397661645527125       -1.05973474413475     
  0.333256316809252       0.949108148913201       -1.01927949716358     
 -4.342248920009524E-002 -3.032668353891559E-002  5.260718451139743E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.84337132077143       0.649736587117264       -1.11656870372117     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.453149925424622       -1.15685471655830      -0.105952947597704     
**************************************************
     Configuration num.     41
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.59585173418983        6.74113862911244        7.62780901393664     
   8.41242459996934        6.65896051862723        8.43925174572182     
   7.62071119183523        5.88458516276406        6.96451185271884     
   6.63834675207778        6.69665579879064        8.30947162483756     
   7.64505069202919        8.33949164392684        6.94780141319224     
   5.93862869029975        4.95025016256303        9.87799307078000     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8132845035768     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.823672334438538      -0.449030956722767        4.06898962309130     
 -0.811350857041367      -1.819446313994710E-002  -1.32618906953382     
  3.960910853113433E-002  5.446839222313366E-002 -0.577740048540340     
   1.37885661149464      -0.415298430606517       -1.25806762050313     
  0.270535911161505       0.856197825282609      -0.966234540190689     
 -5.214011714294959E-002 -2.401174464391139E-002  5.765459295689630E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.24687427876810       0.890590734993031       -1.15418494532858     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.429923664211702      -0.886254830927732      -2.262236836742470E-002
**************************************************
     Configuration num.     42
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.56533800915593        6.72529075610603        7.67294941197039     
   8.44258434577459        6.70335722351526        8.24656562037491     
   7.75287567175010        5.96839835989284        6.88634204850206     
   6.70478266793579        6.50980392964485        8.21934085039660     
   7.66728832227009        8.33904970117725        6.94337035992222     
   5.90737122892038        4.96102338063676        9.89767752407909     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.9020975736205     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.55702688695562      -0.398890080841445       -2.22812446144645     
   1.13137251655378      -0.282387587623701        1.48785884078236     
 -0.441769401492814       0.234991265273081       4.983759960709193E-003
  -1.80006538591893      -0.189382131746583        1.14840678283665     
 -0.400454317093957       0.689273959579683      -0.450192573880227     
 -4.731331350026508E-002 -5.465804156076766E-002  3.772593968564535E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.74095260984827       0.583741715813521        1.25967543620633     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  9.829910216819747E-002 -0.967024071937710       0.197151078785244     
**************************************************
     Configuration num.     43
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.56863571158309        6.69535080423941        7.67171864616260     
   8.53165688512504        6.69463876596784        8.24875654402976     
   7.74080881802269        5.94280858762533        6.92425855625550     
   6.65308530991591        6.36374827595062        8.21067589046555     
   7.64501083523947        8.33549745878804        6.93312346260755     
   5.92638993145710        4.98998110105032        9.90568075551740     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.9017341745257     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.45587087855078      -0.133392517040262       0.567151184499970     
  -1.11125419175327      -0.256230201160681       0.292011454735740     
  1.406942983795796E-002 -0.329331251447429       -1.04155424188223     
  0.245653163374371       0.721113621001652       0.389048462080191     
 -0.515425253232436       9.389942261099743E-002 -0.240492608168908     
 -8.845939853060143E-002 -9.572150986719495E-002  3.436770952452435E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.61979492675463      -0.107857214110327       0.835623727014397     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.744326253623134       0.209914162497018      -0.294743319337828     
**************************************************
     Configuration num.     44
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.58855119079495        6.69459472896858        7.66111264505469     
   8.54271450846834        6.67704690335842        8.27241885903585     
   7.72959694664251        5.92169872708917        6.91183845610573     
   6.60306469403998        6.30713606349756        8.24097148237461     
   7.63257895139447        8.33196918565382        6.92811233192415     
   5.93632046903873        5.00183089921413        9.91077016614921     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7978247309063     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.150067892330980       -1.05249435686016        1.50373938748853     
  -1.26694725349195      -0.168768943395917      -5.982131491353846E-002
  0.115974051414831      -8.039075524302790E-003 -0.782093016913411     
   1.82153338264098        1.27631208891351      -0.457634823033506     
 -0.412728562085524       3.629804851637329E-002 -0.210115087030876     
 -0.107349673870313      -8.274650769477485E-002  6.461464065533447E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.11806070701976      -0.662344425511409      -2.904460271967983E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.18751370318530       0.419524445147754       0.251016018676964     
**************************************************
     Configuration num.     45
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.60886838033414        6.64529532993697        7.66179629920734     
   8.43266261082913        6.59828589383957        8.36414746402634     
   7.71796942759920        5.92649471261469        6.81958132443829     
   6.69026463980464        6.29306822325554        8.22123312292683     
   7.59139149885520        8.31898104544943        6.91084479071265     
   5.97354235164593        5.03897027272669        9.92952105963970     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.9998457407871     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.717857097282534      -0.677775435425392      -0.625126485935164     
  0.392505693535505       3.922550001942295E-002  6.977917508450181E-002
  0.309020480971851       0.369745158787232       0.311595209060536     
  0.286395390534894       0.864663339392641      -0.181212766699506     
 -0.178780890919957      -0.467204092268949       0.338828971957455     
 -9.231705235298052E-002 -0.125638988386430       8.669457445916570E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.302902673183426       -1.47817307543978      -0.797227646966878     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.472545468328005       0.276632507308999       0.106397562749415     
**************************************************
     Configuration num.     46
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.63748185096864        6.57668930120243        7.63103921368796     
   8.38989284896091        6.54194061041269        8.42489428140213     
   7.78734052431576        5.97328344070540        6.73397280668939     
   6.65433945554872        6.44140076718522        8.24139993818460     
   7.55073464760775        8.30108426354121        6.89998663397051     
   6.00529431903113        5.06836675974731        9.95119658048414     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8963929547460     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.84446642375414        1.16930101825327       0.784408757095489     
  0.456265198727362       3.479648461346373E-002 -0.430903627070133     
  1.020034821014775E-002 -0.426591993663031       0.379909138693939     
   1.19066045372462      -0.290509736676485       -1.19555281012042     
  0.273561403914250      -0.416231099420577       0.346129213907431     
 -8.468565303754994E-002 -7.165797443927975E-002  0.114838926798899     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.18390978652113      -0.702753004980824       -1.73466005980464     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.364611589788246       0.378058029291691       0.638925262574779     
**************************************************
     Configuration num.     47
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.65618352174347        6.59833554455165        7.62488297961066     
   8.40399815482740        6.54837477603218        8.40942784821313     
   7.82263169281474        5.96334351597033        6.69826181536537     
   6.60281788342525        6.48570950805235        8.24577132898587     
   7.55093903675070        8.28987670115377        6.89334548896680     
   5.99893387893615        5.06878815526250        9.96388405805880     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7277169063111     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.88694824240534       0.251953781456022      -5.555517274495381E-003
  0.565893705651520       6.428582085982681E-002 -0.132127691602380     
 -0.263070917072364       0.241050078001132        1.41871863195416     
   2.29102660298661      -0.484805564756390       -1.57065596107665     
  0.382734346712738      -4.451923198287946E-002  0.202845704959838     
 -9.007513887250192E-002 -2.796197016777857E-002  8.608254822826518E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.29715782274660      -0.524007095355851       -2.58924306224794     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.593720417340372      -0.430180666340067        1.50175197587025     
**************************************************
     Configuration num.     48
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.66699876913137        6.66409922044736        7.63805828847565     
   8.48785947726826        6.59700033710346        8.30463754589585     
   7.86088199840028        5.97107930258727        6.83978644817341     
   6.75240565547727        6.51386820860513        8.04511229704882     
   7.55145014883093        8.25842795843211        6.86443067189050     
   5.97176775496380        5.07080504014685        10.0022064138360     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8425831483280     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.79320181106074       0.473592603324554       -2.08734261276932     
  0.712616073080929       0.273812047231706        1.07497721440742     
 -3.691190298149949E-002 -0.626941298766580      -0.567055991211462     
  -2.73975482929968      -0.903944883883888        1.83122992222651     
  0.310117944576026       0.841154470341858      -0.287558056052041     
 -3.927010643219512E-002 -5.803404457711798E-002  3.575397556502308E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.29257403758289        1.40320588411846        1.56671398612451     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.850577395274009      -0.411280839459329      -0.851811159922894     
**************************************************
     Configuration num.     49
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.78616118113314        6.70372399978683        7.70818196664396     
   8.73617681172360        6.71080040473145        8.45005874920939     
   7.87669988417111        5.88101288572781        6.97722182510453     
   6.66508452388698        6.44309667019673        8.15394672492309     
   7.52351166649205        8.28521941650850        6.84190522997274     
   5.94437376906414        5.03456954174307        9.96783036581391     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5087237386874     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.53281979835363      -0.838122279540374        1.52546645470015     
  -2.41827334581145       0.205436570887920       -1.46369959789995     
  0.494107053754204       0.396674495746628      -0.168726920078153     
   2.99449179752435       0.521690016795714       8.995886825717174E-002
  0.545880443955197      -0.247910540900668       4.776138231924491E-002
 -8.274952705772752E-002 -3.682003619573978E-002 -2.906062823740564E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.68150776081590       -1.12588607814659       -1.37336604362479     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.203241735470943       0.241932547694091       -1.34291172336534     
**************************************************
     Configuration num.     50
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.78916762512673        6.72176717742571        7.82730810798527     
   8.57248509485516        6.77488243573756        8.51455077773965     
   8.03307464586570        5.89005381420634        7.12632444782464     
   6.90879652491524        6.48041114554842        8.29192873151831     
   7.52032720397455        8.31711334405638        6.81306551747067     
   5.92653615908086        4.98721771469079        9.92656165146389     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8007320641070     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.801777228272081       0.177237157218681       -3.44381578198706     
   1.47326746405147       0.844511393965874        1.20118837860352     
 -0.154322260027823       0.641075868003280      -2.931377247750828E-002
  -2.60964143299953      -0.400958615565346        1.39994718415206     
  0.488018113315436       -1.20779547978569       0.848526899083563     
  2.036967216628846E-003 -5.175609180559487E-002  2.521238612030552E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.44349828954905       -2.49423037699945       0.161830091896869     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.46138412815618        1.02169752484623      -0.522327578285144     
**************************************************
     Configuration num.     51
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.79686207257378        6.72326213283550        7.81415466412112     
   8.57390440824866        6.72627031405496        8.73876316254159     
   8.16133565462802        5.96100091254147        7.14363211050947     
   6.85271559222824        6.40198015980077        8.50308372905525     
   7.52536011405806        8.31107293028202        6.80684463879172     
   5.91266856147604        4.99749844995721        9.89893379743139     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5075870221131     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.435562962755281       0.130234688805627        3.46720584722715     
  -1.02859445935939       0.965084688670961       -2.17732581052133     
 -0.185257359968784      -0.294919322982740      -0.570875247348591     
   1.14596937140602       0.424222239364027       -1.83202970311791     
  0.506103774981059       -1.23541578143254        1.07218783087036     
  6.004087006668060E-004  1.095745972418881E-002  4.114663189933321E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.43412870540451       -2.15565160534880       -4.00736178750149     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.508514671262895        2.48246117080650      -0.489816385881755     
**************************************************
     Configuration num.     52
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.77767424970493        6.73146110277487        7.92271135278417     
   8.52614436247923        6.64289275509862        8.61611847812364     
   8.04150750632590        6.15462549807912        6.94368113216626     
   6.94983754480956        6.32957046123594        8.37537797892585     
   7.54930252200652        8.28840410019524        6.87389810105918     
   5.90118951812150        5.01418781957546        9.83320687596836     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3335849311839     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.794703259055258      -0.125783883484061       -6.24235467276668     
   2.56878516404094       0.885245403419242        1.63438411435487     
 -0.264653213123240      -2.119060410760070E-002   2.13592299653585     
  -3.09460740775411      -0.537789407978016       0.955834422304739     
  8.214678462689064E-002 -3.260692961142926E-002   1.36033863242712     
 -8.730674839441956E-002 -0.168879430466538       0.156298645261054     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.63771802253793      -5.642833537905049E-002  -2.00064497475357     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.30531673839347       0.132516618419553       0.365937744415729     
**************************************************
     Configuration num.     53
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.75035349462065        6.71538463569252        7.89755920658840     
   8.71850457590606        6.74427334139710        8.60383018095703     
   7.94827962992038        6.19293108446568        6.99855268289684     
   6.75713008924108        6.27888360158731        8.28361255855629     
   7.57187171104103        8.27374384580100        6.93552626071372     
   5.89579447358700        5.02676352561038        9.78426167483284     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5167538190285     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.780723684956603       0.272128982975531       0.634809917670869     
  -2.35080721179100       6.396356034069499E-002  -1.30403140791661     
  0.799884170306591       -1.69512014787887      -0.564693958978133     
   1.13791170420810       0.886544375378554       0.463276844054964     
 -0.141701094423542       0.709370584143842       0.622042753492353     
 -0.226600954988324      -0.235959988678649       0.149392103421532     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.10283106921295        1.46680374670469      -0.964701659219919     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.775185755127638       0.741727957490270       -2.03728905980581     
**************************************************
     Configuration num.     54
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.71553929519806        6.68365592835547        7.87484248024554     
   8.56356991320365        6.88457384845757        8.40815812418034     
   7.96532005294563        5.94570039003977        7.03586898929368     
   6.71642081016702        6.38220345391510        8.25633115767220     
   7.60577359168465        8.26989246641026        7.03041735895397     
   5.88880044010776        5.04166966789672        9.71277514190147     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6739997515090     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.74920682567950       -1.10695853698806       -3.81419620253938     
   1.86235685769765      -0.289042638215093        2.42733878481482     
 -0.140925368041488       0.635318567780285       0.992666110778299     
  0.693343799037059       0.202324195696651       0.758805700066755     
 -0.359626037714751       0.866997830808953      -0.632482962784281     
 -0.305048181674491      -0.307751440517232       0.268826505439870     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.787481308729431       0.804902891667702        1.17825394224409     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.157514831529351       -1.74132762820296        1.04036592838285     
**************************************************
     Configuration num.     55
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.67730668518160        6.61647144782696        7.81874126587787     
   8.52582334411999        6.80870729117330        8.50654660064351     
   7.94814308862282        5.89307340191427        7.04935091752709     
   6.68028277757115        6.47198729195203        8.29032886139949     
   7.62840941404984        8.27433024030774        7.05085175704524     
   5.88682285757881        5.06326867276963        9.69900385724202     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8924546826518     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.440347457691442        1.28337999738785       0.196118074562823     
 -0.604278431566822      -0.802467726541642       0.141740684931701     
 -0.122327236207212      -0.155051960408947      -8.222066853410584E-002
  0.692882723815496      -0.366847781996627       3.422979021455301E-002
 -8.457863300567611E-002  0.371697015049265      -0.638574263392975     
 -0.323575294910084      -0.330866841571766       0.349234872598987     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.13173027564804       0.653139644938920       0.761539477926640     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.193644714624694       -1.37240507744719      -0.481401204765396     
**************************************************
     Configuration num.     56
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.68592583535512        6.60105065710648        7.82790761914789     
   8.40985429590204        6.53472762624417        8.59283482636074     
   7.89892340141825        5.80388945452970        7.07314037624309     
   6.71427203663961        6.45607161032084        8.18124624692963     
   7.65373268227679        8.30121292827101        7.04202926306202     
   5.86968151517839        5.07368767998528        9.70463671201229     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8564296570735     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.560325468957308       0.201725838096135       -2.51830747722764     
  0.908456787977580       0.373594225455033        1.06199144287589     
 -3.182865377441373E-002  0.746938186672751       7.026615810478172E-002
  -1.62403146874660      -0.245330415736374       0.893176618684503     
  0.425695996476641      -0.757204265975105       0.197120966910683     
 -0.241565617030630      -0.321065984958851       0.299035750017146     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.88754743823492       -1.69717689801826       0.887230897423943     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.16846365413542      -0.312963219204915      -0.578380893019237     
**************************************************
     Configuration num.     57
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.75343597712180        6.60882267549543        7.55921628726399     
   8.47648534864905        6.32410076149941        8.23152570484224     
   7.82517106262763        6.06990466470195        6.62389950922477     
   6.83370830037374        6.41278236010119        8.11136599799111     
   7.77574718114139        8.38590346195695        7.19865446537564     
   5.71529149813956        4.98534027668342        9.71354171305758     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.9461610223993     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.00701649093785        1.00269723396693       -1.06833794084443     
   2.35014685276206      -0.316999264786222        1.49380987307677     
 -4.807219608228810E-002 -0.183430565458365      -0.347621730013348     
 -0.591391024114929      -0.263587366659608      -0.137315300271709     
  0.311212173962824      -0.218382652756722       4.118149818805457E-002
 -1.627569565585179E-002 -2.265712514610147E-002  1.752151767203073E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.55509941465783      -0.523052803715682       0.659773601414021     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  2.896648985178127E-002 -0.123126872949903        1.06239147788711     
**************************************************
     Configuration num.     58
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.71746000170166        6.58833378720941        7.50643026927515     
   8.66945942943457        6.34394396660669        8.10891921227083     
   7.76994297358809        6.16642256004567        6.43784501127028     
   6.77506577531779        6.38801654733038        8.08535035888325     
   7.80751554529553        8.35866821065911        7.21178140517010     
   5.68901764899687        5.01176617966554        9.74661799304608     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.9369754533147     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.02684570369249      -0.336378016737604      -0.482690568354776     
  -1.45836095125622       1.469475381783374E-002 -0.813378732328386     
 -0.198574142026653       5.449288318481925E-002   1.62397901877941     
  0.644049342106726      -0.361121572053176      -0.301289475272568     
  2.068807520543230E-002  0.611278322357198      -9.970445073844522E-003
 -3.197489275208207E-002  1.564572082574833E-002 -1.684275147105135E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.29429108774018       0.633476362912492       -2.72623088449639     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.339551224175454      -0.354329819499296      -0.330936127610461     
**************************************************
     Configuration num.     59
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.67800911368072        6.57690553027007        7.39964222101276     
   8.57635679214857        6.25950843837711        7.95101756154758     
   7.69576642387795        6.15272943798694        6.41876153219596     
   6.81824550380054        6.27116403511816        8.00288930674064     
   7.84465213656464        8.34609277699246        7.23026924708942     
   5.67574766962406        5.04640485992909        9.78626260235798     
==================================================
     Total energy (eV)
--------------------------------------------------
  -28.0543625045993     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.873465140967156       4.612331299061537E-002  0.908589238925103     
 -9.376568848036453E-002 -0.101985340748047      -9.776930802622744E-002
 -0.140356094901319      -0.387342411966927      -0.854126351182074     
 -0.448653776659190       0.110304468157111       0.142870067293546     
 -0.194412219395671       0.334548315737392      -5.548410828679912E-002
  2.393637200338384E-003 -1.265432762924137E-003 -4.552372400232919E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.286595106773355       0.284235365923915       0.194972796832042     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.137928097046372       0.320266338107026      -0.122447606501310     
**************************************************
     Configuration num.     60
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.63627831832081        6.56715267961929        7.32334338569526     
   8.51737363165277        6.18005094584658        7.83556159887766     
   7.59096796602049        6.04288858516398        6.25324089324275     
   6.77549797979034        6.18261337180489        7.95247299250833     
   7.88257412546667        8.33855159015991        7.24748105620153     
   5.66943981803505        5.08076150709411        9.82294197476971     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8703851451978     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.224391837272431       -1.90035196008864       -1.26508609864457     
  0.290295261401867      -0.115168341756566      -2.286765984752458E-002
  7.191734415700579E-002   1.38429497256211        1.85156897312135     
  0.202076709852822       0.822529973715640      -0.306186717858819     
 -0.366106848809555      -0.193109896927759      -0.168843509217812     
  2.547717404665000E-002  1.363983605250593E-003 -8.860292353678649E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.562163491583951       -1.65361492224878       -2.69131021878468     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.865684847804681      -0.904485304436788       0.280305377133477     
**************************************************
     Configuration num.     61
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.61167539689214        6.54918266336156        7.30471693638101     
   8.55267139189530        6.19779943416903        7.82976637671076     
   7.65445103719250        6.14147613388460        6.32713706984890     
   6.76864263090980        6.33297886353292        7.99001105497122     
   7.89897841216942        8.30686261529839        7.23661174434048     
   5.65359202138047        5.09597044582210        9.83118260166776     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.9499635254128     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.78606855226764       3.893733208003125E-002   2.28483944186860     
 -0.947275837788795      -5.739963274358765E-002 -0.354501482823234     
 -0.542006156183074      -0.416210931227138       -1.16835533691000     
 -0.132186545629516      -0.225956089800938      -0.398010389149252     
 -0.179452539791822       0.626961557833114      -0.298628399032785     
  1.573537494002373E-002  3.258653444478483E-002 -6.422652628479233E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.32812239465456       0.775130617409186      -1.800195518974054E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.199385323624565       0.256187045589338       3.594844824860531E-003
**************************************************
     Configuration num.     62
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.68607917784030        6.58969029213969        7.39004107141546     
   8.47120011708393        6.18329690142390        7.99549150208013     
   7.62377013496672        6.20670830433574        6.31403025272700     
   6.73598742810502        6.49601432736318        7.95034827674726     
   7.91128832423230        8.29252745235742        7.21926456305879     
   5.62832857439973        5.07849356369317        9.81006492028708     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8994070833271     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.47366157586993      -0.721976871914039       -1.28413032798660     
  0.649204267242054      -0.519277447230322       0.165978226784658     
  0.116213108618119      -0.114638131221960        1.50361084113112     
  0.139829740021967      -0.672107143130163      -0.187953305778821     
  0.565251161181062        1.99731464323092      -0.160369067278947     
  3.534867898776741E-003  2.954276803258793E-002 -3.652674141576975E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -6.598993524432875E-002   2.98721797127881       -2.05561500633937     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.568817268467010      -0.753487322704357       0.243883072893935     
**************************************************
     Configuration num.     63
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.68230785023379        6.60119013166974        7.39990287110562     
   8.57379309815813        6.25830178167398        8.00326790498420     
   7.52721467627736        6.11470552121131        6.53369565663649     
   6.72411536274838        6.48039006642133        7.93697072306220     
   7.94129065135245        8.32366719676126        7.21598560754420     
   5.60009763601388        5.04621828545167        9.79188891189271     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7747180512536     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.495528259919645       0.905448208050247        4.17209349264263     
  -1.11673388294280      -0.200019570136087      -0.594442019438628     
  9.301681418928719E-002  -1.59334136161518       -3.56145296720741     
  0.404842220116157      -0.217542211146040       0.609974962111814     
  0.136522540939672        1.09351113824473      -0.572278995083509     
 -1.425844675924474E-002  1.310030410887460E-002 -5.560450977918429E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.74841200830204        2.10381291887574        2.25746324512080     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.480049947202840       0.902051630706981      -0.534212474730777     
**************************************************
     Configuration num.     64
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.69052249314331        6.58620693970066        7.40723006554700     
   8.52805765461288        6.23858015724947        7.91535839592234     
   7.56996773746714        5.89599977715466        6.38653670809046     
   6.84594516005571        6.38464481359310        8.08741632290677     
   7.95908458153824        8.31997810890830        7.20251116554124     
   5.56946393709648        5.08326085489064        9.81004170666848     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7062777371023     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.64576532267497       -1.69392046033200       -2.36967948405113     
   1.83035515431929      -0.848481072478290       0.876855717505621     
  0.228923076901942        2.11937566772371        2.19104089148256     
 -0.328002164489884       8.116524359766696E-002 -0.156328517258321     
 -0.128968735364568       0.309697982637478      -0.481075960966550     
  4.051517596417992E-002  3.173376159013326E-002 -5.987381730252651E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.01319848150770       -1.06498887335158       -2.28243518862100     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.951834842681555       -2.30642029176998       0.563561066749114     
**************************************************
     Configuration num.     65
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.65265074379258        6.54185573041197        7.39010100548192     
   8.56013931835578        6.04167726579819        7.93699255932333     
   7.66754260321608        6.07522609843137        6.51367783981237     
   6.84432454174089        6.30842705861354        8.09339502792363     
   7.97367869422248        8.31541233382847        7.17460243034670     
   5.55686598405798        5.11079747447528        9.83065839718479     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6967791874324     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.43681844611268       0.831217692591222        4.96213994715635     
  -1.05923025584023        1.17571343162758      -0.650834781155225     
 -0.603631076400128       -1.69438341062741       -4.13767907142713     
 -0.659154536213388       0.252436179677333      -0.152843110818958     
 -0.161249414404126      -0.584457929393054       4.713208466263803E-002
  4.612268902179036E-002  1.995539894193028E-002 -6.949067978051204E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.04878038168157       -1.29428320108186        2.22856399176500     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.538364264103184        2.30045539096654      -0.323151023916176     
**************************************************
     Configuration num.     66
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.71615432109364        6.48305628298610        7.43714739874047     
   8.59892649238413        6.03786326949115        8.03904447777183     
   7.62820716847205        6.12252344460809        6.27313334932805     
   6.72378018944155        6.30793598709169        7.96642099970763     
   7.97856785761034        8.31318837626886        7.15116580676448     
   5.54070940668773        5.12930392795874        9.86061987258003     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7020723848329     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.150322669243551      -0.479090683308416       -1.97748925240401     
  -1.28049628377966       0.745486349370600       -1.09492178570175     
  0.441934510446482       0.318416408982483        2.89004821453516     
  0.967962876755278       0.187513286803663      -0.177646190305755     
 -1.187503234599352E-002 -0.802080885960761       0.466629733840833     
  3.195624391884430E-002  3.035653784726345E-002 -0.105475321798498     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.51431355705348       -2.25278472145359       -4.62505120374425     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.134900355432963       0.465327300376733      -0.622911864792362     
**************************************************
     Configuration num.     67
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.68582048841302        6.44098586703951        7.35852535257043     
   8.41549480588945        6.04483940737943        8.00748314380831     
   7.80258419921190        6.14481020665523        6.41317625271266     
   6.72305334611756        6.32936436478841        7.83861572304547     
   8.01552105983479        8.32566524095894        7.12830137114027     
   5.51486060075028        5.12679050594032        9.91175555515856     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7107281345777     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.594271369069439        3.15469974354388        2.55899537802315     
   1.19686214020327      -0.273715982160905       0.897228170863781     
  0.123219801487514       -1.58582151467555       -3.78821216444783     
 -0.636192182154842      -4.845272805325983E-002  6.137250960926374E-002
 -0.150687151324608       -1.27083451736050       0.389601651493597     
  6.064944946214536E-002  2.625529380216467E-002 -0.119418252121978     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.677886549574519       -2.16308746877426        2.95832378276815     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.767463211911397        1.55030564093349       0.509351556684434     
**************************************************
     Configuration num.     68
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.65375599107281        6.51174756842920        7.33881487266574     
   8.43261870876484        6.05895656392073        8.06082729105119     
   7.82466572045035        6.07571086249005        6.19760365842720     
   6.63013207141380        6.22261883597465        7.88169129686294     
   8.04379553388768        8.32022881954417        7.10964520337586     
   5.50199453301909        5.12193906325110        9.94717197434910     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5363459243063     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.342864564440517       -1.59179935827297      -0.862541431105922     
 -0.777748493837690       0.790542977398869       -1.16966574994765     
 -0.662761974882647       0.777875866608646        2.94588598891238     
   1.46491280821701       0.946828051992911       -1.13253477621250     
 -0.456477631356307      -0.984451703280324       0.410667388109865     
  8.871846618581022E-002  6.223034317360398E-002 -0.191174977308464     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.85677701951047       -3.03722010061448       -5.45536967007573     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.703445689526843       0.562180585445093        1.23519245312981     
**************************************************
     Configuration num.     69
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.62613342888537        6.51066262590128        7.28661470642523     
   8.36223172754002        6.17858921330195        7.95004714392781     
   7.76923551960426        6.11254856455999        6.32843070370905     
   6.64844976630230        6.30641201256188        7.67159242228725     
   8.03210405946041        8.30135392623928        7.11873902569774     
   5.53214066730535        5.12085064345379        9.97184488900199     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8919681318805     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.155978265045952E-002   1.75066788444861      -3.852570073675799E-002
   1.09761567179124      -0.833872376009175        1.19935531852370     
  0.198467062373363      -0.732332566927179       -1.61467037080086     
 -0.906601505983516       0.227781646603757       0.546724778679548     
 -0.461680592798017      -0.430824097382319       2.940256294398757E-002
  4.477557357448761E-002  1.908198538049042E-002 -0.122707496209377     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.793318118664764      -0.708603012287157        1.50351000210373     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.08219487985679       0.351869436318780       0.362315199982662     
**************************************************
     Configuration num.     70
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.61193904099961        6.53411866608847        7.27501532642024     
   8.39346317892795        6.18466250454268        7.96087170992808     
   7.76996726576525        6.11756728015614        6.32234662500147     
   6.53886839388568        6.37127499292638        7.62197592809935     
   8.02741256400092        8.28816805655021        7.12031757192939     
   5.54820900865937        5.11966268130091        9.97799342295890     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.9088917055642     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.639846616327350       0.658160665707023        1.43328167094025     
 -0.570343828371366      -0.381328697012927       0.198602166506375     
  0.168397362203569      -0.689164169935843       -1.50266010948238     
   1.31067571487795       0.221629156038198       9.983943608607437E-002
 -0.285790964813527       0.167102904680747      -0.113705727500289     
  1.930872594982150E-002  2.312764863606524E-002 -0.115736082577374     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.33721527671087       0.162737019231550       0.681882949354386     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.588866622266950       0.484523836566960       8.192783966265750E-003
**************************************************
     Configuration num.     71
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.57531565235630        6.58212003942310        7.27408988087795     
   8.32984456698911        6.15625909538288        7.98607634727836     
   7.74410527988547        6.04192844942229        6.24182249753386     
   6.51845634198837        6.52564300956305        7.53800593914471     
   8.01592108062931        8.26835048711286        7.12157202641913     
   5.58140701813999        5.11895950988837        9.98883904360031     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8311133315785     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.13021248994856       -1.71304871981752       -1.59008139925018     
  -1.15779667952015      -7.576075243099444E-003 -0.207439034669570     
 -0.311584052678280       0.960773745481022        1.61172697455759     
  9.842849558058019E-002 -0.375594208483129       0.579317306933094     
  0.224814771859409        1.11336854882192      -0.309967947942505     
  1.409589143910951E-002  2.092717047536413E-002 -8.427760256476381E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.38958239509429       0.836903164076666       -2.18817342481401     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.913101325506515       -1.09763543846762      -0.422139328176525     
**************************************************
     Configuration num.     72
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.59582084275832        6.58059275151076        7.24305939680495     
   8.08871388504141        6.09850483683687        8.04962804163525     
   7.73738127584849        6.00674759034049        6.28134291869573     
   6.54138918779422        6.66901646507138        7.55515835643737     
   8.01428119742953        8.25999316574194        7.11733181339738     
   5.59513269601490        5.12356621047892        9.99341867911851     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8501001466520     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.67849887945864      -0.633331820480353      -0.941393172147894     
  0.774680819330247      -0.434781663348937       0.890716261718598     
 -0.159429152609170       0.670402366175863       0.722722803903572     
  5.631396052837800E-002 -0.874063127988791      -0.234283361675492     
  0.961210884469585        1.24153258476027      -0.357021336575529     
  4.532043925824414E-002  2.976843049947940E-002 -7.979981991634925E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  5.395114289116237E-002   1.22634013287260      -0.715531524208638     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.16051599310465       -1.21954235438462       0.739357301376654     
**************************************************
     Configuration num.     73
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.56076383336577        6.52182264580171        7.28965160259249     
   8.00055708672256        6.02881657112643        8.20421290244844     
   7.79492441362886        6.09275976127385        6.34709240778820     
   6.52763353208098        6.55809835094506        7.51227624510005     
   8.01037543496572        8.27356755741808        7.10717269371466     
   5.61466979259908        5.13790681517492        9.97277714160948     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.9040192562318     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.748812597275576       0.615804607373786        1.52863483325204     
  6.715375219445364E-002  0.567138556641340      -0.908690510022591     
  0.246571088386360      -0.798297112107646      -0.797004939757688     
  -1.42726494679581      -0.266503446645679       5.326645999207504E-002
  0.305347531551139      -0.132061483236523       0.205497293215100     
  5.878616310511860E-002  1.249211165453921E-002 -8.264790015017121E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.942774037581059      -0.617509459126719      -0.818453596919509     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.222729404693846        1.18742088384545      -0.345043379850126     
**************************************************
     Configuration num.     74
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.52227997287563        6.48670893226492        7.39398710339523     
   8.04701339393476        5.97965152170837        8.28745875435106     
   7.88032874888058        6.05514019043793        6.39722734901374     
   6.39627801980445        6.34839099874941        7.44345326878325     
   8.00771147936879        8.28129708342855        7.09768842111537     
   5.63032881935458        5.16716221937175        9.94145112592355     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7622753073026     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.328812309526041      -0.728461366604886       -1.13039750286856     
 -0.818937079603116        1.15899800155856       -1.11305552527433     
 -0.336149628216613       9.959767707505798E-002   1.27003888731773     
   1.19407048548442       0.498041070325947       0.406782569709414     
 -0.382597097137726      -0.988810743923791       0.621312047955313     
  1.552468614015587E-002 -4.056283872467602E-002 -5.436180864752814E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.43368560633590       -2.66010771047249       -2.83905009631824     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.317527219421600        1.08771896982818      -0.155546744646690     
**************************************************
     Configuration num.     75
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.52746523267748        6.50437752093704        7.41165978468873     
   7.94640416244486        6.24126341709121        8.33043568367703     
   7.97104773988176        5.98217174711679        6.60910324597817     
   6.45160106604273        6.30257424139024        7.46617493749201     
   8.00655981668281        8.23983789802657        7.09717696255896     
   5.62587930378402        5.19054966182818        9.91248722104066     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.9212875798833     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.744740751957902        1.11760566506419      -0.720159492450582     
  0.686115787408183      -0.484845786466004        1.67498617687295     
  0.580051609717983      -0.904852531908508       -1.04556406210539     
 -9.434397487737108E-002  0.530097294786742       5.096229560363150E-002
 -0.424973319933710      -0.218503574056890       7.875970611151567E-002
  1.248303725011755E-003 -3.803580149718765E-002 -3.898142487322884E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.117202833003130      -0.300795829473421        1.55993015300205     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.12844647352080       0.285964472548997       0.281310818041282     
**************************************************
     Configuration num.     76
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.51288275309164        6.46700747354921        7.36131171319918     
   7.86947298528910        6.48681569485381        8.48711180597400     
   8.11621243237386        5.80487614002657        6.73686174943262     
   6.37760191788841        6.40066149378100        7.50931556689915     
   8.04487756016362        8.22076408641386        7.09001640673250     
   5.59298979093982        5.20820807474363        9.90898591246030     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6042748836612     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.589306891496254E-002   1.46612987977791        3.81443941593204     
 -0.666679205631287       -1.10137638276846       -2.02744776278639     
 -0.417943382235336      -5.807773094846192E-002 -0.160729199779322     
   1.40322396294547      -0.171020903357055      -0.789019716686393     
 -0.289306774938684      -0.147829025746234      -0.772750530835405     
 -3.678472888325300E-003  1.436630522147701E-002 -6.554289105869029E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.54069244235830      -0.660955090189753       -2.54758586790361     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.333088367316568       -1.03983835365011      -0.184329498453354     
**************************************************
     Configuration num.     77
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.56104965443195        6.47875228026803        7.43663335169131     
   7.71674037762898        6.41984001547737        8.44623700138006     
   8.09512225135292        5.68315652733024        6.87134277514524     
   6.48081658805318        6.47788025731609        7.45788395028706     
   8.06631292936431        8.20286437668697        7.06701723025228     
   5.56121091635314        5.23156184229675        9.90289835401121     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7822904166314     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.161619329893475       0.697276485913737       -1.55120010490817     
  0.973211874510789      -0.575476884721856        2.83721745314722     
 -0.377977902479394       0.720813521718832      -7.977794520208095E-003
 -0.579858740829107      -0.343683161402118      -0.812889698646203     
  0.117033573214599      -0.499274743075230      -0.411520840257184     
  2.840675782734938E-002  2.878129873540789E-003 -5.371886241770014E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  2.553975834814783E-002  -1.75235236384822        2.14208561544195     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.355261922946824      -0.714257065359517        1.12214705200806     
**************************************************
     Configuration num.     78
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.55902371706202        6.57614053175337        7.53959471749788     
   7.71229698903461        6.35519489893454        8.61961320279994     
   8.24388352088910        5.84151599580479        7.05260567447647     
   6.48916470658654        6.26942606677061        7.35742354463438     
   8.03206050629324        8.19243865814110        7.02755190888337     
   5.58323124440614        5.21870290869050        9.88597338259819     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.9266601782228     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.899427055289916E-002  -2.17062175327896       0.461327529955890     
 -0.231619559633643       0.744756944048521      -0.215628748118931     
 -0.405110404831909       0.393472264086325      -0.187742128608655     
  0.803825563114042       0.714649534427666      -4.647502023907439E-002
 -0.113255742477280       0.378736308139204      -2.293797533269417E-002
 -5.227818311114286E-003 -6.013921184022010E-002  1.034369976650581E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.61499190431611      -0.411749426153230      -0.560758374905863     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -8.945506335278720E-002  0.153093915614535      -0.123719962269400     
**************************************************
     Configuration num.     79
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.53510441518582        6.54327752850344        7.50879300801095     
   7.60991004165473        6.60662558914724        8.58483861318616     
   8.29578589186561        5.90180830733093        7.10709181302424     
   6.54810407674308        6.15381563009889        7.38659133549650     
   8.00630167229351        8.17620996085197        7.04234213085645     
   5.61637817965473        5.22947028639690        9.87748224147184     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8187633862078     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.997158766184031       7.928527306906639E-002   1.28500057721881     
  0.141450293072798      -0.532634026454304       0.599794203423815     
  0.376228778093243      -0.675398602383803      -0.249892175248261     
  -1.13627604115982       0.287984225649480      -0.805222358985374     
 -0.346472899711299       0.890377427427958      -0.837921893924272     
 -3.156162539286346E-002 -5.052766603278536E-002  9.840445906646253E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.692364656035423        1.22551459478975       0.668904869965447     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.309084822616011      -0.790386076828554       0.220456112531417     
**************************************************
     Configuration num.     80
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.56286834100510        6.49802208878404        7.55176416822458     
   7.51977345340090        6.69909333893353        8.64745074863707     
   8.36501274875428        5.83696345131439        7.13099341031200     
   6.50346738458549        6.19035709810227        7.25070387731649     
   7.97112325635068        8.17926698468117        7.03894736308030     
   5.64769702821406        5.23631566860246        9.87049691647722     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8402055131842     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.798124139928050       0.124706810222740       0.418813598282196     
  0.179332713641362       -1.27434701202328      -0.502743673720792     
 -0.666522460661910       0.301914495203618       0.665681266505569     
   1.35117820595873       0.444675500840479       0.164182029560294     
 -8.770415451588607E-003  0.456411450172377      -0.802639522328368     
 -5.844452746422442E-002 -5.313084035174747E-002  5.550995827864944E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.20361089302594      -0.202738050700277      -0.775593223820869     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  9.019743969162559E-002  -1.83377156374221      -4.315015883086577E-002
**************************************************
     Configuration num.     81
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.54161217436795        6.51260940806333        7.58571824653309     
   7.47411081624739        6.46226330816231        8.66465907449373     
   8.30565362433302        5.81392417793783        7.29164030973003     
   6.59579632242971        6.18590046960904        7.28612793252387     
   7.94099462540741        8.19141350766255        7.01628585946509     
   5.68610101776367        5.24159417329320        9.86360773958557     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.9461866241468     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.26602905034638       0.617497490094993       0.764153758697175     
  2.585226624384489E-002  0.410631162971496       0.631236923406180     
  0.599714332680174      -0.226534647403130      -0.549647523161211     
  -1.70621289554211      -0.214047394703261      -0.979284357335466     
 -0.112109229824664      -0.469744684315769       2.510833478653615E-002
 -7.261370514293790E-002 -0.117727372633927       0.109185104161847     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.46844821356652      -0.854669932980697       0.775080863794549     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  1.404714784686776E-002  0.548815876712395       0.254934142851190     
**************************************************
     Configuration num.     82
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.44336807369527        6.57228207321658        7.54533281024039     
   7.15857538313652        6.54030590872952        8.73360605750762     
   8.30509502011256        5.88194266392180        7.46030511687197     
   6.51588737503043        6.24444753821386        7.11928607690327     
   7.88863131830944        8.13085391084710        6.92330428484554     
   5.80525751154179        5.26462372056070        9.96428287107495     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7937130000544     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.106797982362387      -0.966582240457560        3.53162444631209     
  0.540802915605203       0.345707869612996       -2.26081644876046     
 -0.467622851717954       5.461517958099529E-002 -0.371874417032771     
 -0.398036175820366      -0.446583605642086      -0.688750898216933     
  0.303503468675563        1.11067363766230      -0.401415145504842     
 -8.583268495007693E-002 -9.749073570681652E-002  0.190674194117151     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.416166506286347        1.37983784144297       -1.95874114875257     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.925607745156521      -0.285883240834601       0.435907997189705     
**************************************************
     Configuration num.     83
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.38513134156828        6.37489947781923        7.36609630781144     
   6.88844502090041        6.36339266457034        8.38550098314070     
   8.27079869195815        5.76727440221618        7.21211120264491     
   6.48300799736855        6.20679415429966        6.75424252598231     
   7.96521478044434        8.03182589663240        6.95340232403752     
   5.77694639853769        5.45838185698380        10.0762556650767     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.9355288765307     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.27916820518495       0.852304652722623       0.562042405703920     
   1.01737068446064      -0.143790175944441      -0.147711499622554     
 -0.267442269556950      -0.646068733403939       4.051004005575377E-002
  0.625410468463448      -0.410198727789789      -0.544653946921948     
  1.396616448925377E-002  0.393078756974529      -2.080387931994164E-002
 -0.109569911749868      -4.515988199934091E-002  0.109919798133008     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.52669589951817       0.608885072500412      -4.911414934620311E-003
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.141443361672066      -4.509297850512225E-002  0.386225075208426     
**************************************************
     Configuration num.     84
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.37738572861102        6.39880922754869        7.34703900518113     
   6.93789647089507        6.13972570687284        8.34014988486915     
   8.29819703775765        5.79022908533858        7.17617648145942     
   6.43629612563901        6.16977452109353        6.74363335151021     
   7.97703421325238        8.03977474120724        6.94137406395169     
   5.76520083211715        5.46244936418013        10.1025163524235     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8028249189183     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.611953551002026       -1.12220965130394      -0.654156859544056     
  0.568270761700994       0.985473011017813       0.639516409751960     
  -1.00795123711967      -0.180188497972302      -0.223805853399196     
   1.47594790162935       0.125903780119994      -0.193243018163423     
 -0.362658671307524       0.279354024080025       0.381024873912037     
 -6.327953137214692E-002 -8.819024487754296E-002  5.127759072789860E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.95800250261292      -0.115719573839737       0.270317924925268     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.392420392142915       0.562726843008196      -0.137261801149129     
**************************************************
     Configuration num.     85
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.33792572501715        6.36529161752048        7.33828390040904     
   7.10000403947082        6.18182849224004        8.42570364046932     
   8.11290716406740        5.70610832681725        7.08043102471871     
   6.54519070111080        6.14257854835821        6.60458844109529     
   7.94742051181991        8.05838669755305        6.94882949135476     
   5.80093015964879        5.46104954366816        10.1106553006186     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.9407771521990     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.653041752217714       0.712082435066360       5.782741542954206E-002
 -0.474076720700385       0.573450256637574      -0.587141478083382     
   1.63044216780448      -0.948042788628213      -0.437751248001670     
 -0.270629842118799       0.292046457319743       0.560945786537901     
 -0.221393221519215      -0.539993374385202       0.277712870576811     
 -1.246674282273989E-002 -9.152733943711067E-002  0.127875963839104     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.852715928352167      -0.821591038599312       -1.10089063339873     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.20324690066400       0.596596959770967      -0.606120682935191     
**************************************************
     Configuration num.     86
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.36763364199145        6.36509177869208        7.33716235077383     
   7.10727757611817        6.37722440918281        8.41481209908437     
   8.33720678769181        5.78178750423025        7.00502754374364     
   6.58478160613374        6.17325933570282        6.60231173232422     
   7.87312231837808        8.07462991850142        6.94152965143522     
   5.84221805814626        5.41933972240576        10.1258299642784     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8752699926722     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.40735748393600       2.344046311478339E-002  -1.10979682629486     
 -0.207866815229074      -0.669503835298366      -0.304897975053730     
  -1.86719785253099       0.581489175823993        1.01825370356559     
 -0.349461863766807      -0.326669821074319       0.372941415617268     
  3.278555476834378E-002  0.406676972300654      -6.541128772264018E-002
 -1.640244316232851E-002 -1.471800620736718E-002  8.769671674233506E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.81474200015217      -4.959052108531661E-002  -1.07770661977032     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.10946400293820      -0.774300216695827       0.565489755862436     
**************************************************
     Configuration num.     87
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.51372572543701        6.45107215754042        7.26748924106130     
   7.14379522884056        6.33230219378141        8.35820781027134     
   8.48061040879304        5.75793908951462        7.20891209236044     
   6.61614036281975        6.15442504240872        6.64086064913670     
   7.79315726131036        8.10675471144388        6.89946168994023     
   5.85481076010176        5.36549897989305        10.1757775464235     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7709386017345     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.377532793504907       -2.73243946542644        1.48910374844297     
  0.333346092448538       0.169409928849590       -1.10045182718340     
  -1.88949097551502        1.39935922528199      -0.428221533889459     
   1.23500129278645      -0.299905372458888       0.395797776479941     
  0.654238946573453        1.44862731495072      -0.320044303907467     
  4.404908733968642E-002  1.592827405716251E-002 -3.601879426737376E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.20709713545393       0.940762940390603       -1.73761848331012     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.77657869633944      -0.153496702251418      -0.354090478956689     
**************************************************
     Configuration num.     88
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.55622748340912        6.45987537836309        7.39343032070919     
   7.35939517440330        6.61718537426228        8.52654667811429     
   8.41458445996533        5.69921569883440        7.23799057422480     
   6.66655409367336        6.05832882351218        7.10947078209905     
   7.82490151848778        8.18512986901256        6.73791656478225     
   5.79174470229339        5.27313555058394        10.2382968978625     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6714552078242     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.06044191797796        1.04567352329315        3.14431561245574     
  0.601133493808008      -0.383439136987623       -1.39311493414526     
 -0.959689724877223        1.55831650995998      -4.123273865809701E-002
  -2.75981699612603      -0.927548253063066       -1.62180575478545     
 -1.277159575242376E-002  -1.32741761299781       3.642696623578648E-003
  7.080302457634535E-002  3.392264939742529E-002 -9.205389882569237E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.760794502581610       -3.42407961275379       -1.70397814464253     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.65420664216647       0.554374136741484        1.69949364276931     
**************************************************
     Configuration num.     89
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.63559890257868        6.52865894753598        7.57108410857016     
   7.56722023013691        6.80601136111088        8.74113057118908     
   8.46009223796963        5.82736321807545        7.22524716429101     
   6.62334486157605        6.04446314726257        7.19926998470277     
   7.78276364918287        8.05298633127536        6.70631037026184     
   5.78921213692233        5.35632743574293        10.1850380963816     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6809039875206     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.59717887812911       -1.25527070767733        1.17277131702579     
  0.115085145624270       -1.26497092908601       -2.48015959599417     
 -0.602940582389251       0.793775992552374       0.776241562995721     
   1.77447518291810       0.840993111310417        1.13726910015962     
  0.288859268065224       0.876981681123256      -0.636498745791200     
  2.212711331974525E-002  6.519753118208362E-003  2.905321125496278E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.60676392070772      -0.413502071665153       -3.14336768491045     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -4.675909022608704E-003  -2.55265906767710      -0.446600018789392     
**************************************************
     Configuration num.     90
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.60930110481180        6.53724973252883        7.55577258237882     
   7.60466762685442        6.82683461637105        8.76123786556938     
   8.47963979385349        5.78936801323901        7.18210059030870     
   6.60592824829042        6.03320609290927        7.15913844912251     
   7.77914703137439        8.04645237554096        6.71028494227892     
   5.79838901284806        5.36235658492328        10.1915963195196     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3683014545263     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.286668476972586       -2.33591524232758        1.22552978027291     
 -0.233407846693167       -1.52129520347829       -3.00124249228404     
  -1.60658362178045        1.61924829476163        1.20032589965839     
   1.82928220225408       0.999622423547544        1.40309731143952     
  0.279367735398904        1.23058238225928      -0.869922712708000     
  1.840573488435785E-002  5.782825130279230E-003  4.272115162137604E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.44281521403889      -0.697570905782958       -3.88715569510523     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.551893612426932       -3.52541660718115      -0.525234655012060     
**************************************************
     Configuration num.     91
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.49449797474851        6.48309654061717        7.61719524572264     
   7.64841617431660        6.76763467316383        8.63081198246504     
   8.29021085330838        5.90695554324220        7.28428621626830     
   6.65916121295291        6.07691877609253        7.18805340237391     
   7.79894683166821        8.04414480524625        6.65765205091185     
   5.82530578605864        5.37437089874078        10.2233629457541     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6654847354200     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.83919010670751        2.44384544054527      -0.469901865022583     
 -0.879180628827488      -0.165445253532293       0.998613464543357     
   1.88861395253656       -1.45654323987241      -0.424589104962673     
  -2.77337274016066      -0.812351364427387      -9.189052829552743E-002
 -0.101768761107643       4.299459087747284E-002 -2.424973251005862E-002
  2.760537918500691E-002 -5.267620433255746E-002  1.390743197789399E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.76716585989938       0.668206591266706       0.699275518261447     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.384057404898055       0.489941112821208      -0.119995992108240     
**************************************************
     Configuration num.     92
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.45756251178833        6.52093167310780        7.66978378059878     
   7.37480007468114        6.72341468844786        8.74232506415757     
   8.41973490644523        5.76311284752171        7.36647566205184     
   6.51757129473558        6.10211953225279        7.17289453137222     
   7.80082523482741        8.03165309961954        6.63179786944397     
   5.86011476449655        5.38782579497148        10.2162926395391     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6308417660555     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.64472320676649       -2.06699348492968       -2.72824539947032     
 -0.162430461636690       2.531713319996477E-002 -5.375806171592817E-002
  -2.58231461258403        1.87864527442205        1.10354510089280     
   1.10803431327414       0.387262216295754        1.09815833148933     
 -1.520216921944459E-002 -0.193156096608690       0.521514639468806     
  6.007338908279397E-003 -3.109655155278134E-002  6.137516227855939E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.74559446144904       -2.14382258036203       -1.62176964540002     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.30227859845224      -0.516603095848090       0.117032975714373     
**************************************************
     Configuration num.     93
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.44203012203695        6.45948673394683        7.59924860783402     
   7.45514482678442        6.69125025591286        8.64407112657865     
   8.29420161464406        5.87213611373381        7.32106228683351     
   6.47757231487585        5.79899194015060        7.36933295200293     
   7.76424746801682        8.06255124856678        6.72247224885271     
   5.90916318518627        5.39689101836333        10.1450491866127     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7473337350782     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.34740495289572      -0.778120496817932      -0.980682069326693     
 -0.246141554796145       6.352905737483636E-002  0.774050431915554     
  0.709250133005466      -0.550459135856977      -9.322365197427065E-002
   1.54889642048904        1.99287978319812       0.164644279168422     
 -0.592422606454227      -0.591113125306568      -9.591055332446016E-003
 -7.120169016558658E-002 -0.135868008203524       0.144633718137418     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.41226093392440       -2.10781823599764       0.659128982587768     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.19640571623159      -1.900470803766447E-002 -0.406950938699983     
**************************************************
     Configuration num.     94
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.52024305565715        6.44303870868241        7.50896954803394     
   7.53454304267648        6.54720643891432        8.55507904933692     
   8.30591571786136        5.72841562596508        7.39731664415031     
   6.40829401088662        6.22185003046372        7.31639562421426     
   7.82187972605669        8.10811162602107        6.71479439501885     
   5.82318586210049        5.34547149992840        10.1888697344471     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6931777645755     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.32724972333677        1.20206426392158      -0.589019830812276     
 -0.222443810599254       0.882160953087546        1.84338884359576     
  0.481104693274175      -0.709591571414822       -1.37891355983064     
   1.83309892219918      -0.299844713763664      -0.191681297916672     
  0.206083712229666       -1.04158147100255       0.343666902282849     
  3.005932031704666E-002 -3.277131512491988E-002 -2.636244451748083E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.04632019975120       -1.43150035863553        1.19461736482509     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.443640975123809        1.69569456846417      -0.634858231553145     
**************************************************
     Configuration num.     95
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.52853662501560        6.49872129489822        7.50594340490445     
   7.40793676097528        6.70910396662165        8.65289746230723     
   8.33757200960078        5.71075025660823        7.38214019606268     
   6.57544136641622        6.40222803319700        7.11196197994504     
   7.83737338084473        8.07702987342738        6.69376402605904     
   5.79877318330128        5.33022052958498        10.2212312190611     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6675760220419     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.77693375725288       0.771503108144605        3.01117514893393     
  0.107192711170102      -0.519559930776018       -1.79708142371026     
  -1.03533596462659       0.893657285744459      -0.405254105979325     
  -1.87239017605426       -1.66817803409805      -0.536683765326341     
  0.977450500014906       0.503054876053276      -0.255292946586728     
  4.793485468360444E-002  1.933309931712477E-002 -1.666492897367447E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.547046033791168      -0.337525945053066       -1.93555821030943     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.28950172555131      -0.341059301165984       0.320933645154488     
**************************************************
     Configuration num.     96
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.53101747098912        6.59839571196120        7.58487594305940     
   7.15263454215061        6.70272837993371        8.58018117215484     
   8.46250148176187        6.00714263447198        7.58186295509401     
   6.65606235102122        6.07763182815162        7.23101222183258     
   7.99565708705110        8.03872867279985        6.66851372009115     
   5.64385894780791        5.33767945503877        10.1989191509540     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8479504392528     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.869524844223458      -0.906420193288262      -6.441413333280438E-002
  0.240947488163985        1.01260498857521        1.41660748799565     
 -0.577368475918564      -0.311867123927089       0.112293270115187     
 -0.206927738945746      -0.387782409501541       -1.29428547820693     
 -0.374216038777325       0.563277382393025      -8.997587314821327E-002
  5.002173180183479E-002  3.099636395255097E-002 -8.019249114903425E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.17477794285656       0.697599974595525        1.15568869831417     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.135214145463499       0.678978515270959       0.754391971863279     
**************************************************
     Configuration num.     97
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.59285224376374        6.41989499045158        7.50424628640893     
   7.50666814380785        6.42302727847451        8.60446368801620     
   8.34964918783415        5.70267113029328        7.22805267459128     
   6.76006338567686        6.12166046941620        7.11271708391234     
   7.98916219434884        7.98831492242134        6.83406395276672     
   5.60019604052282        5.49427333288666        10.0985795214351     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6788151107235     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   4.48037575084844       0.918247521719191        2.82115255678863     
 -0.195863653482473       0.239257156448931      -0.157466605099602     
  0.710780692595582      -0.291915345863948      -0.207531496934889     
  -5.32778245227348       -1.66391811250916       -2.21523006210249     
  0.308305929507564       0.831954775730977      -0.266115224263329     
  2.398992494515526E-002 -3.517183741529635E-002  2.605123951134057E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.14067171863617        1.40604145272263       0.442294414430316     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.40678343023938       0.343824074592935        1.42506089744744     
**************************************************
     Configuration num.     98
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.70909824601004        6.41498398518751        7.55479688839381     
   7.55775221234195        6.60966476775721        8.60957539822963     
   8.47392497411212        5.75258211150618        7.00318233595232     
   6.66425800241301        6.05505375357479        7.03628365919712     
   7.97444988979567        7.96139748747614        6.85479714333583     
   5.56879393592514        5.50847423665718        10.0857839631956     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4304507867016     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.23967410935156       -2.25874716798381       -3.17726472114020     
  0.231389340661204       -1.11614639451725       0.555053971976875     
 -0.665392998214515       0.436887707779945        1.86204803845186     
   2.12825652784260       0.566072177575883        1.72531583278668     
  0.517367276594337        2.35253710492243      -0.988298929104079     
  2.771305719073193E-002  1.919610361356778E-002  2.160132343872641E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.95959459142736        2.25751324122637      -0.989035260587603     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.444499739225915       -3.02796958517602      -0.706064839270889     
**************************************************
     Configuration num.     99
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.79618184426310        6.34185509195386        7.54373910431243     
   7.70906991334819        6.32421836355520        8.60853894558737     
   8.76357350970805        5.78288433694942        7.40688674246605     
   6.83160847672292        5.70601479921390        7.15614113967022     
   7.91047761363991        8.00477334790046        6.83266318823260     
   5.55178826292699        5.54099887932113        10.0674485290107     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6824671321535     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.904219826710717       -2.09729603974403       -1.32293925875193     
 -0.686417759229451       0.742748005124012        1.09172897588075     
 -0.662350362575856       0.439511380441300      -0.704519254953024     
   2.29203259303669        1.69104445229403       0.631154363465003     
 -8.032903931025144E-002 -0.725927267203562       0.306379087717238     
  4.194344970808497E-002 -5.061357600812177E-002 -1.826796919725026E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.16840602061087       -2.78062431865380       0.287494218075589     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.15967956600237       0.459951886459411       -1.22953807811227     
**************************************************
     Configuration num.    100
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.85101340108983        6.25356029810593        7.55259909169272     
   7.61494793731515        6.26239249845205        8.65774102033640     
   8.85172409702561        5.87034753758657        7.52963860293137     
   7.12364023742998        5.63898113945070        7.22029568196279     
   7.87357665633885        8.01376353690756        6.86895110762552     
   5.54590686203493        5.56542469859528        10.0081796844226     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6357036103745     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.03171071970436        2.99210964263066        3.04949602149997     
 -0.155360236726865       0.686304223140697      -0.657309639920905     
  0.779724201588013      -0.250494248065399      -0.745785204328372     
  -2.54400470201624       -1.71934358482940       -2.09850871556176     
 -0.166513716592128       -1.64756050759660       0.438017931597471     
  5.309693897046749E-002 -6.002534064816704E-002  1.233636731275589E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.80723205393122       -2.08427287122024      -0.716905385038341     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.840592441892498        2.16629298004982       0.850031223604491     
**************************************************
     Configuration num.    101
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.90256362072443        6.28046678592273        7.62224838951820     
   7.45367325631937        6.37429871561573        8.62956794848712     
   9.02367246237875        5.93190373792597        7.47776797321383     
   7.24511736829506        5.50292857490144        6.99204516732034     
   7.85642909078826        7.99727373722605        6.91260427155079     
   5.53440742638116        5.56963335467740        9.96701784513687     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7179247724403     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.650545748390940       -1.34634980802703       -1.90964161983477     
  0.294020714679231      -0.375416646651769      -3.266111911498514E-002
  -2.02168866060967       0.675004108972927       0.755972742557448     
   1.10495128500455        1.93112217818731        1.11622978492082     
 -7.737504586825708E-002 -0.879291101710425       4.981717815300207E-002
  4.916050040766785E-002 -5.087744928749671E-003  2.069873376034208E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.46709151776730       -3.49122409346873       -1.19914368766797     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.285967931685183      -0.955906910656032       7.785074033597349E-002
**************************************************
     Configuration num.    102
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.94522988230936        6.28068638342776        7.61985055831896     
   7.41274551776119        6.34560695576019        8.60665545481196     
   8.89627549179207        5.93761797719169        7.41626394791195     
   7.45772630972140        5.68226178882580        6.91474959962565     
   7.85162082967146        8.01486866559973        6.92284758134224     
   5.52101364071091        5.53873335576987        9.97127081522440     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6511965928989     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.84169857450108        2.44394259316986       0.447291729763489     
  0.620683018244842      -0.605098428930276      -0.417275499837396     
   2.90752038553176      -0.288556552934474       0.804622333211190     
  -1.96022904348401      -0.853532808756998       -1.01098809097936     
  0.194404374886247      -0.710650640659934       0.176886466548091     
  7.993056657508631E-002  1.477299417222639E-002 -1.848096105499822E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.39240434627635       -1.11521618574678      -0.463108003150745     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.436480099687916       0.580813270696678        1.35174654575519     
**************************************************
     Configuration num.    103
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.94162355254478        6.37447056607765        7.53472174291307     
   7.48179819838211        6.15145985748928        8.57773081592894     
   9.09153820383465        6.01915270726436        7.66346720786761     
   7.33674658279000        5.81851428918518        6.79711974225389     
   7.85487553490703        8.01166764603233        6.93584840265502     
   5.50685178035747        5.50816114840892        9.97859368755496     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7120257994995     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.50783793316606       -2.10514007886988        1.63765441029561     
  4.943820438617225E-002  0.878344548292376       -1.25708990790031     
  -2.37982925979068       0.691301003952734      -0.814444528810934     
  0.597047320272381      -0.421666633178030       0.288829717215142     
  0.122322187312480       0.977771026405269       0.162595634771971     
  0.102769170045976      -2.120555720757479E-002 -1.744854214779129E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.60749884355486       0.856716491427944       -2.07501704019425     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.550527515194370       0.645892454551386      -0.457172198067748     
**************************************************
     Configuration num.    104
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.97707334609336        6.35296642857373        7.52195488340542     
   7.49327205297312        6.13015636634746        8.49313920038455     
   8.94951255975065        6.19287901542574        7.72640916680398     
   7.35173468380245        5.80043141689008        6.78098865855298     
   7.87350633547165        8.01119564306963        6.94450381712884     
   5.48598995830326        5.50455074258776        9.97746048475500     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6394609666081     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -4.13985178004373      -0.135623864402270      -0.184784986123566     
 -0.680528445615051       0.754719124865504       3.165216949568662E-002
   3.68930239259055       -1.26035057272462      -0.294071884945818     
   1.18498424280974      -0.338109580861739       0.345458634767363     
 -0.142290422702011        1.01012589458124       0.126168563844481     
  8.792597609833355E-002 -3.152470073683301E-002 -2.400129447701309E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.19133255879420        1.30935144865934      -0.855986460617526     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.30707221256508       8.425234117346925E-002 -0.421191768365817     
**************************************************
     Configuration num.    105
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.98323963012637        6.31693112900592        7.56025440900303     
   7.31158879620502        6.24767247795214        8.52390019049564     
   9.12791726321455        6.11799377753069        7.62723487966931     
   7.60786469905087        5.62188982941717        6.79892096186142     
   7.88448978326856        8.01848529224887        6.95970741730761     
   5.45152139998388        5.52097000730576        9.95355317485329     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8877078842622     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.852842581788340      -0.149325966306664        1.06023785715696     
   1.18262487216749      -0.167433713896832       -1.22855857776455     
  -1.79618741592055       0.169166908598881       0.480218971666731     
 -0.252296925269019       0.214324824956361      -8.786488140650218E-002
 -0.112488348802542      -9.658973758760085E-002 -0.161592713609852     
  0.123774599182412       2.919068844119442E-002 -6.466487482279504E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.31145536772448      -0.792949480725718       -1.49774327288536     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.129601764197814      -0.141627290110859        1.47015666891977     
**************************************************
     Configuration num.    106
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.01644500945541        6.28012077782049        7.68478202069123     
   7.14890487537414        6.09501890804404        8.37939010207707     
   8.92309404238787        6.22424560543710        8.24449947648161     
   7.88565911576932        5.56942833365546        6.82776023737307     
   7.88857220255399        8.06425821970600        6.97109913232184     
   5.44378085201248        5.49603364773790        9.85752877725358     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.9132056158248     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.94833369829675       0.548798713622601      -0.903069905852616     
  0.162217401939702       0.466098507653115      -0.221824935881834     
   1.00962421113684      -3.569583718941924E-002  8.691343934010842E-002
  0.555332869575850       0.642592891339802       0.457346789598345     
  0.177660956209292       -1.57546304995406       0.594953244002960     
  4.365685492101763E-002 -4.720983717903063E-002 -1.582552356531281E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  2.866773091575770E-003  -3.54023479664089       -1.34224951790407     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.196495408302088       0.754012663200196       0.176988466771497     
**************************************************
     Configuration num.    107
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.98098989368379        6.28945026123289        7.73727824906048     
   7.06042699691693        5.98892607140301        8.32684650591503     
   9.03677727042171        6.27428373287637        8.14197216764193     
   8.08234721361057        5.69124295085000        6.84845129485091     
   7.91045115373352        8.08004285912612        6.96702701115854     
   5.41513719977181        5.47152376223862        9.85518697980995     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7612854410961     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.11788521592565        1.14415591690411      -0.611825504137082     
  0.617325783177959       0.688340511200212       0.216462388274637     
  -1.29979457196153       8.518079504368259E-002  0.465430171681394     
 -0.306524433302968      -0.449303287784655      -0.757369104222279     
 -0.175283229639482       -1.40816175953468       0.760544240240317     
  4.659133092617639E-002 -6.047646167324692E-002 -7.519923693700285E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.42633492549212       -2.70180764277376      -0.237032177435839     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.328775493207804        1.69174942313250       0.336371329676643     
**************************************************
     Configuration num.    108
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.98722906958569        6.29177998940624        7.73508740912413     
   7.04560800781944        5.98321379747462        8.33173905055711     
   9.02105054036877        6.28070572945125        8.14682231950600     
   8.10528312272800        5.70821798872540        6.84829754659843     
   7.91236612418615        8.07883519224961        6.96541083983833     
   5.41175241543435        5.47044568047169        9.85673397034756     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7564611903915     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.235089538478389        1.18160548179053      -0.253528689448970     
   1.02980060086052       0.778988601986543      -9.076944622637911E-002
 -0.835009002256085       9.942097808730202E-002  0.657288300172134     
 -0.323518522474535      -0.656793901346290      -0.981861831742798     
 -0.166026566018853       -1.34884784133429       0.755836975437016     
  5.919403268013973E-002 -5.494178412247657E-002 -8.885483600742861E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.36476957144474       -2.52833891532352      -0.170103241497241     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.449490416995065        1.88688199749330       0.764673705112939     
**************************************************
     Configuration num.    109
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.00239586856263        6.39263600803507        7.70841127632472     
   7.15455057896330        6.10600370631321        8.26392781323304     
   8.89355154471089        6.40089531445845        8.44517882132498     
   8.29008377570302        5.72851045391292        6.79025753914034     
   7.93198314860717        8.03818449889747        6.95209566522976     
   5.37292965079685        5.45464988080912        9.86448942532572     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8488061783685     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.83499408638202      -0.339580744917092       -1.56859625697435     
  -1.88320130423398      -0.280273442425112       0.591726210454595     
  -1.09236865484473       2.101858866552263E-002  -1.08972980412863     
 -0.681799736301664       0.689863169741329        1.76648918493225     
 -0.248792201101708      -7.470044352912360E-002  0.343428357301487     
  7.230739683143086E-002 -1.725368411307476E-002 -4.278979383548803E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.281396112024792      -0.905722405715561       -2.70887618447077     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.443123920781178      -0.661708075410119      -0.787906831010288     
**************************************************
     Configuration num.    110
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.11350360501723        6.47476890205067        7.66626165399131     
   7.06558656620016        6.22807361023038        8.18187986206732     
   8.83573178679416        6.23850059911719        8.42085038730541     
   8.12810704816040        5.86980789844014        6.77194560340260     
   7.90968141872293        8.04283124521629        6.98156182256412     
   5.38371659976301        5.41363340303371        9.85985400379978     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6705167858465     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.89179951987174       -1.65619170090993       0.529086965212386     
   1.71234860257604       0.194720573606038      -0.569912499261521     
   1.07014010639802       0.494109498628621       0.252289473943385     
  0.530954692614723      -0.920356220943937      -3.652772734968687E-002
  0.498420583175838        1.86661502057986      -8.266771637023640E-002
  7.886912576661739E-002  2.199853163402531E-002 -9.282847599801765E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.74430753725023        2.59829390393011      -0.672204395872554     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.291791019019960       7.619176903054084E-002  0.978547357856981     
**************************************************
     Configuration num.    111
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.03982950885836        6.45455680949558        7.65210435904531     
   7.13443530787211        6.30263670463170        8.09523530643459     
   8.97704707996357        6.16663208940881        8.29305836569873     
   8.10720699983309        5.79266844100335        6.79097403550172     
   7.89273604620794        8.09486638418120        7.00685140257985     
   5.40960642294288        5.37474530555783        9.85589598119858     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7097996349489     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.44897708374723      -0.730616083320303      -0.840722537943010     
  -2.49390637789815      -0.882174194956564        2.05739593620038     
  -1.58570278647993        1.19228340993021      -0.731969603424108     
 -2.079288070826039E-002 -0.196590218647336      -0.381718867624174     
  0.613106523592660       0.619915836279056      -4.237055490742662E-002
  3.627066861945522E-002 -2.293930759228265E-003 -5.925596359210962E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -4.146159990963866E-003  0.410277834161353       0.130522249450114     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.65455705357923       0.147221092172048       -2.20477814921366     
**************************************************
     Configuration num.    112
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.04835616337629        6.38758657494771        7.58160088003129     
   7.02163223381173        6.10199474106252        8.10230855638776     
   8.91568838067366        6.30069138991567        8.14099731356701     
   8.11680383488174        5.69742259239071        6.70603657097218     
   7.88447289431499        8.16663338042803        7.04325430800790     
   5.42890619141242        5.33936070352811        9.86283477002945     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8206396158807     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.93153132145512      -0.181234739732744       -1.36842440766490     
   1.88387808582478       0.549693106078459      -0.195626986779885     
   1.62065951787272      -1.462842423610947E-002   1.52607394045165     
  8.366986710354822E-002  0.748868984949313       5.216137114263700E-002
  0.264297741534458       -1.10647580010850       0.116186459114830     
  7.726989908963086E-002  3.027645859563946E-003 -0.132127361027938     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.23480044126354       -2.90029287664409      -0.156052536397235     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.337124268901618       0.238540178543105        1.71243967210700     
**************************************************
     Configuration num.    113
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.96828444355464        6.33992678570230        7.45811752153195     
   7.09040220128318        5.97472522586883        8.05472525968398     
   8.89626893695172        6.26775014649667        8.12507268258951     
   8.12012788950848        5.89191810024063        6.50335102615463     
   7.88439902253496        8.21330743677629        7.09313985501045     
   5.45165001190340        5.30593199964409        9.87730877049629     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8942315265142     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.964580573550706        1.47412034113275        1.96430676801426     
  7.187925043433306E-002  0.474273486827340      -0.356603864355968     
  -1.05267118685916      -5.678208660621097E-002 -0.932730672514267     
  6.253876214522061E-002 -0.497587327326452      -0.821515972308454     
 -0.159467600517649       -1.37892421375151       0.267743628682333     
  0.111526350085251      -1.333602445918662E-002 -0.122945034518338     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.71312484985751       -2.78682061431009      -0.897470554782809     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.380942607130672        1.12576521123650      -0.346762644255042     
**************************************************
     Configuration num.    114
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.95656613715671        6.35315544755210        7.33699906015147     
   7.10138052377220        5.87197305446791        7.92189958336870     
   8.78105094619578        6.21291175012921        8.01998135179147     
   8.10538086431197        6.03268790408543        6.24339574535776     
   7.87467872088072        8.21456029892691        7.15157900388043     
   5.47540886201717        5.30162080207173        9.90203242035622     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7895431513566     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.659191019879522       0.292958570226848      -0.827640543308560     
  4.404823719030704E-002  0.904971256838046      -0.846418593171353     
  0.884031538515614      -0.195874584076050      -0.210258067576590     
 -0.103574484684885      -2.866655184379852E-002   1.74086145060890     
 -0.297392887217211      -0.953329422411950       0.282105979993787     
  0.130762557878799      -2.114982596125310E-002 -0.139879373014094     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.176577141694666       -2.43706325352494       -3.20557464122581     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.761241864980568       0.532084626672486        1.05055748273757     
**************************************************
     Configuration num.    115
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.89843739385843        6.39614895700015        7.25350518254496     
   7.03137611691617        5.87081800498814        7.70184030879211     
   8.79318017952051        6.09263570497407        7.89558653849014     
   8.04305574664971        6.06540469362019        6.27241689003193     
   7.86683553393281        8.16627081469574        7.16118247596048     
   5.51311652332088        5.34285158529932        9.94740719535097     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8607744691312     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.06664306322265      -0.672405348508868        2.22258684089454     
 -0.248420726855435       0.818623304798526       0.198521190102964     
 -0.900838778362274       0.407249902218946      -0.745292169563743     
  0.346061728787556      -0.687949149079851       -1.76619971651301     
 -0.329869722754042       0.170361058851911       0.206890798828050     
  6.537907762597601E-002 -3.561069137384632E-002 -0.116689491767134     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.15347376859276      -0.438176279144795       0.419293023761221     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.354561399564508        1.11765276781683      -0.747488036202365     
**************************************************
     Configuration num.    116
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.99765387366883        6.41252242492298        7.23126487679914     
   6.98744194101217        6.05241290502567        7.67430843099462     
   8.71673914651722        6.02391877307846        7.88495257006547     
   8.00799062614950        6.01635991944871        6.25304042405244     
   7.81458393205947        8.14956448683948        7.15856708680394     
   5.54490813165968        5.34860929653265        9.96242647836467     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7536583754320     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.96050035435780      -0.466298835763694       0.816657943993160     
   1.27041817110804       0.277414409580403      -0.258627700410325     
   1.60642512026788      -0.141869977136641       0.953138687644569     
  0.531286748019783      -0.461713823409435       -1.39019014270132     
  0.487501244993183       0.797123179759706       3.802375955600909E-003
  6.510450970993539E-002 -6.460494759453570E-003 -0.123193917346931     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.869750685973036       0.962908556456376       0.895473538664445     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.486839918863558       0.396032877751850        1.13963041721452     
**************************************************
     Configuration num.    117
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.00677210164632        6.41491919947377        7.23435360672908     
   7.10063295881717        6.16667131141080        7.73424996087994     
   8.83018558188376        6.02562962360638        7.86568627681619     
   8.02521484260998        6.00751999272600        6.18380495648062     
   7.74793907959435        8.14171022817197        7.13412333859724     
   5.58782850255389        5.34658637556231        9.98824054664637     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7709889295556     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.831434756671471E-002 -0.928796544514793      -0.919142990931214     
 -0.980826849833381       -1.21135423357238       0.555018242230507     
  5.878679672691671E-002  0.704515691092050      -0.340024238990971     
  0.140201120102755       0.188975686702886       0.922516681745850     
  0.729389844608009        1.23921527882168      -0.109822842075653     
  7.009452830279812E-002  8.218499251638903E-003 -0.107329810435588     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -3.408870925856540E-003   1.47786436463786       -1.59453555025711     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.22147766737129      -0.401232335097671      -0.430531558902828     
**************************************************
     Configuration num.    118
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.02338387230113        6.42935537356036        7.22528081976885     
   7.20410705340772        5.97057787640026        7.93408707089494     
   8.95726103720348        6.21598778585646        7.70409900013973     
   7.90143253720888        5.79896195559984        6.30918018993231     
   7.68450379623971        8.15228606305273        7.08437369710943     
   5.63660139595951        5.34925306014974        10.0272181249465     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8187094954301     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.60781714891377       -2.11757121417061       0.979308933459430     
   1.10561900844146       0.857545288122426      -0.696017989721027     
  0.916668083367266       0.219237254939726       0.207299219165263     
  0.276309569281345       0.981135632739382       1.199651578841630E-002
  0.214473540517559       7.021576303498181E-002 -0.366123291280210     
  9.558688981064734E-002 -1.082501467598041E-002 -0.137481529199065     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.882697627498918       -1.30266224203723       -1.15822135854736     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.575922847643417      -0.181929459822045        1.12300518796386     
**************************************************
     Configuration num.    119
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.03048976744570        6.38329380915861        7.29402710848313     
   7.49635642106509        5.89153592356938        8.07911653947367     
   9.17401651070642        6.47718515023905        7.51543737600994     
   7.82411849439229        5.79858637007840        6.41803112994928     
   7.61897308701584        8.16083889133362        7.02656575966944     
   5.66319544815541        5.34092323054143        10.0562169904562     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7791214738468     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.71379599554771        1.41100332599544       7.115783689839944E-002
 -0.774343450880753       0.264743138849673        1.33573875638724     
  -1.87530298651370      -0.659894504257108      -0.370878479363594     
  7.765356165428473E-002  9.833069561161048E-003  -1.04365989426764     
 -0.248475020547803      -0.989619138652811       0.112913654106493     
  0.107302147166501      -3.639878615441812E-002 -0.105955464496871     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.28655013405852       -2.23753967901211       0.941235387399756     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.381089123825658       0.232501916825648      -0.654773557898858     
**************************************************
     Configuration num.    120
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.11628501929727        6.36970492103915        7.38099598236542     
   7.66822771420146        5.97172153760492        8.38046619383362     
   9.13744272185131        6.56208645012328        7.29296581772464     
   7.86687334102896        5.74929339675512        6.43848308522287     
   7.58028852176157        8.18826913647033        6.96067796588486     
   5.65774711005190        5.30829834217039        10.0842356815346     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5610535889366     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.42660949761765      -6.360123908495663E-003 -0.994427824917819     
  0.361381294920011       0.817721655903074       -1.42510832034004     
   2.06309492364068      -9.033773919535645E-002  0.588852553988835     
 -0.197444498149999       0.817636538965171        1.48794756796811     
  6.053971491987095E-003  -1.53501454129831       0.452822418039510     
  0.192980150849281      -3.881276366709510E-003 -0.111321897942639     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.838279414480884       -3.81260617932495       -3.56146525419691     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.152292574824641       0.675044769041450       0.823563505854791     
**************************************************
     Configuration num.    121
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.13395934152164        6.41135625425257        7.40562547953826     
   7.86664374098311        6.23925720201801        8.45708771745727     
   9.19833661330018        6.48840525584723        7.35986179518949     
   7.83234698134180        5.75855862924861        6.66725142385908     
   7.54679928301050        8.16757327994888        6.89776437204899     
   5.66622754955137        5.29769548571641        10.1073026499870     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7077863833958     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.462565748891716        3.02086648228617        1.45593810384291     
 -0.803198569533644      -0.171579659706933      -0.275827081556975     
   1.09365626286476       0.218613102191751      -0.134836400398286     
  -1.30097518456995       -1.54294210737933       -1.40933004912909     
  0.414310224197228       -1.52622431244988       0.414850195173384     
  0.133592989413739       1.436885544735447E-003 -5.001218550197685E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.519498090572024       -1.98354645265908      -0.108192894565312     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.50203119377011        1.62874258071805       0.209717001147014     
**************************************************
     Configuration num.    122
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.13077821374159        6.57904902357106        7.43226992242804     
   7.85747558335112        6.43535965851826        8.49767455178187     
   9.25941695092865        6.39817964186623        7.34542036429430     
   7.59329260991003        5.65627079048751        6.87606905367694     
   7.53580466975869        8.11296128163474        6.84658505360847     
   5.69413568493310        5.29519172898700        10.1295728351161     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7294549850712     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.110943150950950       -3.33586584092166      -0.183095546635837     
 -0.168152286581639       0.200337769998821      -0.244305264849043     
  -1.23062136309444       0.702345191077348      -0.220687390677928     
   1.02543808185604        2.07240612665558       0.964010809457040     
  0.149278993656798       0.340941674558820      -0.255334704928105     
  0.113861945468824       1.980259774056776E-002 -5.823467059802949E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.60912142048430       -1.88680731080485       -1.16620377222685     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.584911219298499       -1.02610671572466      -0.370944840537000     
**************************************************
     Configuration num.    123
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.12339598966683        6.57933571652057        7.48825626494598     
   7.81934908901376        6.59532367082686        8.52423067312326     
   9.12135010032756        6.33571788544139        7.25299599438713     
   7.46976619694446        5.85493658845285        7.17785553073341     
   7.52476302560763        8.05776456931845        6.78640644916042     
   5.73304033551729        5.32522984737432        10.1508208372045     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6978377654893     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.705493306190561       0.995209759808097        1.27049294322162     
  0.591321273754314       0.165736656457160        1.00383762547240     
   1.44135024200832       2.335612006196114E-002 -0.178703638585003     
  -1.52822980274585       -2.30088047217947       -1.37344234677377     
  9.238114258257342E-002   1.08345497871724      -0.638324872900019     
  0.109593541929884       3.089083490782872E-002 -8.444197323168252E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.21273431021589        2.51164772480608        1.12959394557870     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.677102516431279       0.203115353163067       0.913214091668751     
**************************************************
     Configuration num.    124
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.06451130020359        6.56583985132386        7.57749370037127     
   7.99530202980508        6.82366915349847        8.69576660977682     
   9.13721371615596        6.33608679489964        7.14629195348684     
   7.25467511737371        5.78868410428043        7.27947313094315     
   7.50760155968502        8.03149857012805        6.71770141564300     
   5.77212061152640        5.34232068827079        10.1752086246558     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7139355157858     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.324639987321779E-003 -0.796942110064758      -0.134004556216959     
  0.234879205907575      -0.815691459675770       -1.44212188107682     
  -1.92175142547882       0.166696325616227        1.06617143822396     
   1.58596506935220       0.826592473927944       0.865546461601437     
  1.370185417759464E-002  0.597976791517244      -0.301627644694950     
  7.798178484899032E-002  2.208510882125007E-002 -5.341268452725623E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.79144139520462      -0.470928462516252       -2.44385413747066     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.757776477057797       -1.51626138972229       0.764764358241383     
**************************************************
     Configuration num.    125
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.04235673491075        6.58885863101655        7.57740257102390     
   8.23997735156456        6.86562357765002        8.56001383604084     
   8.95463442903757        6.31648182665664        7.19964565725975     
   7.33282073781513        5.80186399482188        7.54537521271274     
   7.46847040065761        8.00022531965212        6.67393478522252     
   5.80689032070428        5.36278902513605        10.2034782736974     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7734503693925     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.21445351684016       0.787076735277893      -0.389895451944410     
 -0.186854041195196       0.627878531167310        2.12454542672313     
   2.42557955334901      -0.913206803397926       -1.50682624549780     
 -0.931615231404885      -0.774180246365376       5.748464322346151E-002
 -0.155057465660028       0.292402825838550      -0.232756910314309     
  6.194559552243710E-002 -2.114248766613164E-002 -5.365956860148526E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.97844777873496       0.869023143156272        2.05737049858307     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.270962951734946       0.644357610307313      -0.682321254098027     
**************************************************
     Configuration num.    126
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.04507254865613        6.63893146152940        7.59052400523620     
   8.20680413256428        6.97759231136850        8.69913250765646     
   8.99395989477850        6.19399975320165        7.07431099174076     
   7.30473657513074        5.83414573750220        7.53681632377259     
   7.46717714435810        7.97595541801360        6.65045770954123     
   5.80911935419995        5.36825290257010        10.2220678392161     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7675637139023     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.81160503364457       -1.20551342444380        1.10123621320458     
 -0.221913932778690      -0.824247327809202       -1.90855027086850     
  -1.14226261544375       0.944702859746067        1.04230486092729     
 -0.213156012720134       0.102918366114315       0.477728010690415     
 -0.297398970918592       0.985334650346596      -0.662504025609184     
  6.319876213359620E-002 -2.598940755526636E-003 -4.948529487820272E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.38472094068914       4.789958649253307E-002  -2.41913061927338     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  9.484947499990509E-002  -2.12216508810472       0.756897752814995     
**************************************************
     Configuration num.    127
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.12940006386517        6.60667358569497        7.63952403466946     
   8.12102482501908        6.99037655568848        8.64672406510092     
   8.91315525934806        6.24032580636969        7.10551907223137     
   7.27643615437965        5.93503526602043        7.56942071683665     
   7.47425444513728        7.99384140373474        6.62613815749521     
   5.78996395864753        5.34775641473711        10.2288218411952     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6911087654103     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -4.02739091329096        1.44082623699018       0.168079487222675     
  0.784276687424826      -0.140028036091952       0.502302388159443     
   2.85787047710446      -0.944729649335901      -0.897105640349634     
 -1.107061194189563E-002 -0.552898491071312       0.361209548704472     
  0.308725571364783       0.178548158358163      -5.856110613055171E-002
  8.582573444472169E-002  1.777100185136478E-002 -7.429574928045876E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.11361741266980       0.342077480138085       0.330349571560067     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.399443797651500       0.284181718438949      -0.740412037523079     
**************************************************
     Configuration num.    128
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.12740667883536        6.60272214053996        7.68105966913302     
   8.11919459887767        6.95784950524150        8.66373255266933     
   9.06819811940513        6.27685870648304        7.05079317915768     
   7.27554578100122        5.90820634507908        7.73264693923160     
   7.43257732504968        8.04605618159684        6.62726747600564     
   5.81942704229199        5.29881160053342        10.2030003681080     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6028135951942     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.287022021860059      -0.134239719651689       -3.59718785726520     
   1.04375150866924       0.844326682197696        1.70278075593840     
  -1.66382964375096       0.471136549902631        1.80675570348365     
  0.288587207112499      -0.411334180283954      -0.465008232608555     
  0.503695386063382      -0.797130878527595       0.664235032974377     
  0.117884801923522       2.731276692042553E-002 -0.111444353406705     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.80350090943100       -1.16181179325725      -0.853795884505796     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.16962383542053        1.35525288549139        1.71640769542297     
**************************************************
     Configuration num.    129
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.00674437477594        6.69084755227341        7.68797827831858     
   7.90610072543469        7.06555952612065        8.60156181669357     
   9.09109827291137        6.50197342572171        7.48404598682145     
   7.48231359859691        5.72237246314808        7.82866559754428     
   7.37728858571277        8.06816763574627        6.61347011057253     
   5.91419206406144        5.23440621089500        10.1749281708827     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5389106955427     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.17834403322461       -1.33529375803530       -3.04463374278460     
 -0.244970070439922        1.93571297695410        4.14320036904277     
 -0.683320891619712       0.309004967188631      -0.239786868923904     
 -0.588179187078130       0.407004586034584       -1.07608369554247     
  0.235378962061174       -1.30504507568070       0.292965963520669     
  0.103355468122089      -1.169181198363635E-002 -7.658429090374205E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.27452109655659       -1.87558047132292        2.49820378655172     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.711695309140023        2.92093923122918      -0.132324556239333     
**************************************************
     Configuration num.    130
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.96136446765506        6.76941727303508        7.65401865250566     
   7.76426797015296        7.27030857214482        8.81186377674622     
   9.01905044137088        6.66057640562470        7.66664589230709     
   7.61274275331359        5.71775517860482        7.78514513261779     
   7.35082565655918        8.02546997318517        6.60003948590882     
   5.96309067879158        5.22012970652467        10.1702995301472     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.2247597329304     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.554396305404811       0.962384660518222        5.22780827841957     
  0.320308907521051       -1.70298560164937       -2.90128273260563     
   1.41460534147003       0.422467374658528      -0.722257380831046     
  -1.07918086268991       0.776543653196918      -0.813699096340511     
 -0.162660094813890      -0.427315322725670      -0.775702701877944     
  5.982807105934831E-002 -3.080802057869410E-002 -1.430235240197774E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.10893949462090       -2.49362046942802       -2.88122534404380     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.763630384333499       -1.34702117269678       0.550254317748276     
**************************************************
     Configuration num.    131
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.91384334300436        6.82294654861729        7.80671663867449     
   7.66145848538299        7.10946278403032        8.85443079016418     
   8.92514063464298        6.66326996438009        7.52103748470405     
   7.18546892839132        6.08110118576531        7.41677200231810     
   7.31662648447084        7.98133147889649        6.56734096836891     
   6.06619108850269        5.22876989425475        10.1911566819799     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6290424172721     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.37407447348444      -0.274431773791626      -0.544011402655021     
  0.238303450657920      -0.154297738698810      -0.656187964358293     
   1.06043979304406      -0.472380069105378       0.231758214267303     
   1.02792381491225      -0.803202267333191        1.34934468456795     
  1.887737450143036E-002   1.68255005183846      -0.403562372885672     
  2.945639029864077E-002  2.365628284361453E-002  2.087403147621653E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.376491888567308        1.89934435404267       -1.07352382297127     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.834746806493356       -1.57420086463602      -0.354038664539394     
**************************************************
     Configuration num.    132
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.90147976921923        6.74407820103736        7.78905053987662     
   7.75066432775496        7.33555151855945        8.71406607883120     
   8.98881806875048        6.46760167392093        7.52945240696004     
   7.38430016559594        5.83955417678203        8.14723376843230     
   7.30952341366488        7.95052742830144        6.46653552443564     
   6.04772101581392        5.30415881545377        10.2473016340380     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6265592485540     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.46109613794082       0.789829519017619       0.419481649255956     
  0.750942559003684       8.258455237643991E-002 -0.312775127850608     
  -1.37625414041078       0.723927838592726       0.424722814441998     
  -1.02765757947255      -0.206281301008264       -1.13485973555996     
  0.102263038292938       -1.36175492112947       0.646903199656197     
  9.084308451115339E-002 -2.949107767402858E-002 -4.565107199461513E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.74461599560101       -1.92591602758000       -2.00225082454103     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.59755549168210        1.47253979947739       0.725917378197367     
**************************************************
     Configuration num.    133
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.96931760941962        6.63877536880218        7.86054599714742     
   7.85966129976610        7.23935343457348        8.75096440163795     
   8.93595293111774        6.46267551455183        7.52803504589055     
   7.40557303854770        5.69498537920516        8.06748948814172     
   7.31975571169499        7.94900372172253        6.45048357535152     
   6.00795625450461        5.36214802398659        10.2428774039096     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5365937209217     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.30438976167993       0.877999482269827      -0.271735500522549     
  0.170589405022067       0.299551532081361       0.298139877570269     
   2.08024247766042      -0.180570499684927      -0.571613171338357     
 -0.451439712674370       0.719673215890104      -0.726649449957498     
  0.417131120782719       -1.64870691458878        1.28861906171518     
  8.730165199413568E-002 -6.726476458715364E-002 -1.535579249957397E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.08413177479483       -2.83135850984834       -1.79734231930838     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.543881916336420        2.49161300641066      -0.911037133520798     
**************************************************
     Configuration num.    134
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.97903281514795        6.62128560178309        7.86036379646763     
   7.99348897708616        7.20269491701851        8.82119872567231     
   9.05774848269413        6.46633316588656        7.47367605920192     
   7.36871974481186        5.72485372136000        7.79479263052570     
   7.31987450715312        7.89345137426669        6.46554585690105     
   5.98603396874989        5.42389074077261        10.2496088485095     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6648661633744     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.77691145029200        1.76445981678960       -1.40477768342763     
 -0.491259200662595      -0.729116234403002      -0.826832224723428     
  -1.48222869766930       4.148779322697956E-002  0.616459680762363     
 -0.357206962099533       0.133055958255143       0.312441951164229     
  0.497559909608404       -1.15756670184877        1.29935929556523     
  5.734803296341360E-002 -5.232567183250350E-002  1.987472142742240E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.23775798363000       -2.28577280148822       -2.99755453924612     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.754906867476559       0.767269449369208      -0.379281151495617     
**************************************************
     Configuration num.    135
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.00511415295110        6.73725263699291        7.72795475403406     
   7.74438960654947        6.94585928375342        8.82915615899601     
   8.95432799597684        6.37716758608324        7.46160320261465     
   7.36984572897432        5.83529886741253        7.64095544017427     
   7.30391433322616        7.80933347171301        6.49271880644531     
   6.02289275974511        5.48865310616843        10.2806601070581     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6989994253677     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.93717227239008       -1.21875441729426        1.45467921096867     
  0.674945748866968       0.470688369049928       -1.32056763640041     
   1.86685287763128       0.195088475492852      -0.206937696958888     
  3.683432632913698E-002  5.601376254901680E-003 -7.309810367695804E-003
  0.285605229920790       0.524581467483589       8.501657915089313E-002
  7.472947589494215E-002  2.341415617214604E-002 -7.385172669578425E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.574338209096586       3.355766209898835E-002  -1.78180816562884     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.338078408192823      -7.622963712650467E-002  9.143853762231287E-002
**************************************************
     Configuration num.    136
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.84216484978184        6.61608373557938        7.66951705600623     
   7.75197617265784        6.93833783888359        8.73102848048360     
   8.93338354968539        6.46966357733822        7.46572426842078     
   7.21097112828192        5.76221008745592        7.82102518292944     
   7.43050141475006        7.89971687092911        6.53354411868281     
   5.96608486539839        5.43831434000433        10.2523501193592     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7448495279350     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.01196841185880       0.794586691308745        1.58140859407027     
  0.132086732069339       0.666136425894512      -0.370855483543767     
 -0.795371670872409      -0.653897383693376       0.207682238838651     
 -0.699301949067630      -0.930865614961192       -1.11218251355351     
 -0.693026006000442       0.155534384153687      -0.279114670871143     
  4.388449417238166E-002 -3.009396487263511E-002 -2.591802786201864E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.751876113174543       0.754303093993994      -0.704443087120730     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.190412673052660       0.438788068581574        1.03639252128927     
**************************************************
     Configuration num.    137
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.88984391972664        6.48484948908840        7.66003019216991     
   7.92270176910869        7.02389071935917        8.58087556704536     
   8.81852808587334        5.98134739021570        7.41183373895927     
   6.99545876295376        5.94974801309997        7.92232510000746     
   7.38421259887807        7.99837512143878        6.62613511674980     
   6.00972943082503        5.40232866100092        10.1716672052062     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6217613286328     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.824924439999395        2.01384115615163       0.248815029317091     
  0.952865978719150       0.280516410579875        1.09446478624890     
  1.451039743848575E-002  2.212623570153874E-002 -0.570063906721818     
 -0.697094096936881       -1.11345233810941      -0.656489070760373     
  0.543274314761873       -1.16432948733886      -9.735598093146605E-002
  9.471686185009182E-003 -3.852090683259926E-002 -1.927871542994787E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.220587614420385       -1.40501408078290       0.560611557449764     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.54437536506785        1.02913487132196       0.154534640389845     
**************************************************
     Configuration num.    138
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.80238538617993        6.58378152912973        7.69032709858209     
   7.90314173493192        7.18070815684585        8.59598732060822     
   8.84876213925516        6.19635030234895        7.41496973203495     
   7.08282908303226        5.79665949812953        8.05047177721684     
   7.41512555702758        7.95047452771079        6.63770021791470     
   6.00014982749962        5.39820352384901        10.1374501588050     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6500121464085     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.91508594122153      -0.197728680594500        1.29629201981447     
  0.422918079458825      -0.473582589313476       0.663052535439567     
  -1.40999090433890       0.274086769457992       0.174998101622800     
 -0.215296712729204       0.491932431184338      -0.976504431602916     
 -0.676821964327064       1.753146196608792E-002  -1.20129890660595     
 -3.590919391341188E-002 -0.112625144127508       4.419420946514405E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.40040940292702       -1.03930033357693        1.07646293846524     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  6.138532531394655E-002 -0.545478903444660        1.23347129531609     
**************************************************
     Configuration num.    139
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.80968557663414        6.63919288541434        7.75251126247398     
   7.98200568738176        7.18168804122195        8.76723693044337     
   8.87611360699173        6.38302861993730        7.49925426544020     
   7.15435318428865        5.75867212831553        7.91420491950334     
   7.43584323704419        7.94239326250403        6.63973578112098     
   5.96191878748882        5.37484715904461        10.1042551493153     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7143711707699     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.68821424438292       0.727409200744422        2.38964823658248     
 -0.810525002743305       -1.10763565550979       -1.26490707839949     
 -0.796862465842747      -0.443743022637323      -6.968784664544617E-002
 -0.241900558930042       0.654345409697280      -0.321456734289749     
 -0.771392343240829       0.311991601668029      -0.818685268305444     
 -6.618885361533436E-002 -0.140413724248475       8.549371360010703E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.911049963907565      -0.899033027109999      -0.568455516357380     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.885372493286733       -1.42755476850287       6.606890865797384E-002
**************************************************
     Configuration num.    140
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.95700558556045        6.64709321717478        7.83497374907162     
   8.02546688970071        7.13767583587668        8.74396948353886     
   8.93498125536167        6.47177063765893        7.39304281113219     
   7.13565778122852        5.87334036275487        7.70232827958515     
   7.42057623997122        7.93046964983493        6.63919476909026     
   5.92019876032970        5.37060613049232        10.1057441684785     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7328658381855     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.13256795728274      -0.651398657623354       -3.17738674267222     
 -0.207064090632768       0.545673430748835        2.12603156152508     
  0.267737846590010      -0.906957414841650       0.313783204579416     
   1.33278553325185       0.549023305115906       0.865758460719948     
 -0.234950213075252       0.528645844036503      -0.159671301359938     
 -2.708115292254729E-002 -6.398179151103701E-002  3.306231588128065E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.16545762279222       0.236992017129160        1.38015589338103     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.34423983061924       7.924652227855891E-002 -0.221255580678521     
**************************************************
     Configuration num.    141
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.11707865651493        6.73491962026779        7.90877547245860     
   7.61251451559049        6.88317713389017        8.95716179570650     
   9.11825017165694        6.77985320532379        7.65973602657211     
   7.60624127817281        5.93892291065910        7.44660687331920     
   7.54646402821189        8.00696815127869        6.66959078375301     
   5.71969562860266        5.25426947238205        10.0313765614646     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5507900303085     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.34114086807680        1.59956743511604       0.814805072425573     
   1.21108671443169      -8.898102148775733E-002  -1.61605043119065     
   2.46602693123100      -0.296401041111340       0.526062365891512     
 -0.315818100774576       -1.73162808506344      -9.840947859846194E-002
 -0.127457625507744       0.446178249635700       0.393636872431164     
  0.107802503942854       7.203191196838253E-002 -1.914996981079692E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.12206340704935        1.21229238807873       -2.55704648674575     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.179542362866312       0.384514459988713        1.11228370041709     
**************************************************
     Configuration num.    142
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.00982577794401        6.78558351567976        7.87315490528903     
   7.53327805042354        7.21012478663555        8.75802499375112     
   9.14085161404429        6.72817959120581        8.25856539202283     
   7.67080159742980        5.69899721478430        7.56676229082867     
   7.62011069859203        8.02355873392925        6.48461132923262     
   5.68171416102859        5.21752349876173        10.1844347311645     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5204151409794     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.44023833934649       -1.13970275406902       0.113631256405115     
 -0.808804479885289      -0.431533151181189      -0.123448408672612     
  -1.77062384819428       0.365026341623850       -1.60505775949620     
  0.285921354849151        2.29118939446676       0.634891640687470     
  0.752738081429008       -1.11310479527535        1.02456654891694     
  0.100797445604226       2.912916028306288E-002 -4.544965202603516E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.59694173776594       -4.25841751484114       -2.65988306146831     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.196028202790401       0.669691299265924       -2.08429185088516     
**************************************************
     Configuration num.    143
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.03782352299667        6.82200136839377        7.93544003742969     
   7.53856266974102        7.24257338115482        8.77141691876603     
   9.02344561551950        6.87031769257396        8.15184038291368     
   7.68912980483281        5.86828402780756        7.50895349223277     
   7.64165249734579        8.01190443252163        6.44144407361951     
   5.65862379373578        5.18774166343395        10.2192901069911     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6133494864221     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.01174084344591       0.362051134040755       -2.70024374756303     
  -1.30844318575655      -2.088762961033046E-002  0.696472262285663     
   3.64698793380818       7.289300007928681E-002  8.153443337267331E-002
 -3.115937180824867E-002  0.264411762327939       0.761752141778780     
  0.593181842948848      -0.722936621058901        1.21150786308951     
  0.109985841999614       4.567762881819683E-002 -5.079137685235449E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.87609149947545       -1.58588969424513       -1.94468119719151     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.157570336249654        1.03930724627050      -0.822019169862926     
**************************************************
     Configuration num.    144
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.04071358485838        6.83089899246833        7.93645938959973     
   7.53609283835763        7.26001267686825        8.76877887807799     
   9.02345766059240        6.88476194585597        8.12912940286637     
   7.69438678612704        5.86748100891857        7.48920171542775     
   7.64364777874631        8.00919887164651        6.44032576407619     
   5.65541253292669        5.18480282318424        10.2238794614025     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5835149981801     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.54482694721617      -1.806512194183640E-002  -2.94932802958424     
  -1.20075085517366      -0.134543087834166       0.630566535330893     
   3.99219494774201       9.738670070587942E-002  0.190062780236999     
  8.851072485239990E-002  0.634218181055600        1.04565065728618     
  0.556006517053850      -0.625925588293563        1.13166379407866     
  0.106784396619811       4.664682197193124E-002 -4.936762346599993E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.11696428426765       -1.84645374186562       -2.00187380719956     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  7.719767716259085E-002  0.667576024308617      -0.759977160605803     
**************************************************
     Configuration num.    145
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.02276202375084        6.93923130359871        7.85601449509541     
   7.43575035308611        7.34105949805855        8.73835421998109     
   9.22867289548529        7.01985614531645        7.92115091797096     
   7.76129758459881        5.96768666885558        7.49813424528767     
   7.66260513379147        7.97114399374883        6.44126716259659     
   5.62800076094031        5.15938720688537        10.2696093027571     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6849174833319     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.46802811385679        1.43144098365117       0.377498796387867     
  0.750121516217063      -0.861541680169182      -0.753790290330370     
  -2.67269119402218      -0.275533969842733       0.459842527936178     
 -0.380401780655333      -0.960177927615885       0.457019445061156     
 -0.247708303043714       0.595323742759554      -0.475480738352964     
  8.232239337630468E-002  7.002971370354868E-002 -6.496213850067788E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.91307009553485       0.507100887515421      -0.647607459092192     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  3.377060640177552E-002 -0.985981786134930        1.10713228375679     
**************************************************
     Configuration num.    146
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.02852465114612        6.95583049353496        7.84532611558935     
   7.43334602733694        7.33423195766047        8.72351445389297     
   9.21695969180686        7.02929235087055        7.90421310273525     
   7.76556266788856        5.97502198214145        7.51422088223591     
   7.66361309573400        7.96665501768155        6.44163870898948     
   5.62587420313195        5.15741115021494        10.2741865888854     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7401172006919     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.25107980883627        1.00165488759328       0.459357092101446     
  0.732447015056034      -0.671904208163367      -0.572486806100225     
  -2.36823162751160      -0.219164173054697       0.555448365868301     
 -0.350771913492725      -0.960424881850342       0.375853346239698     
 -0.346653521958834       0.777884302229225      -0.750925931201702     
  8.167202904859855E-002  7.028151227555335E-002 -6.696387775391806E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.50375446174581       0.763691854306902      -0.111878766560999     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -6.164931552627665E-002  -1.08076658696614        1.22962654164490     
**************************************************
     Configuration num.    147
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.09004367109223        7.05816304568696        7.78271570106400     
   7.45923090083529        7.26389126398002        8.61701637700185     
   9.09015543579986        7.04317511957802        7.95191734379383     
   7.78154585732645        5.98133169499728        7.65245019192135     
   7.66542452559866        7.93926827196870        6.43685847630250     
   5.61040817790554        5.15437249758219        10.2934566325138     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5625070357182     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.70709132573909       -3.50188658677087       0.835010057261902     
 -0.264545238979245       0.780093102442302        1.13705689789986     
   3.19564881606871       0.365360325761726       0.797845451099544     
  0.327738914865419       0.530644528392134      -0.231231127839707     
 -0.640429181725602        1.76121825625777       -2.45887296301740     
  8.967037215724064E-002  6.565085419895421E-002 -8.032117178468771E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.47664282718246       0.458190154973013        3.49149187510943     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.11221147691503       -1.43012631854407        1.29357996268614     
**************************************************
     Configuration num.    148
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.10291206175596        7.07790144080891        7.75879003899992     
   7.46816952828818        7.25474139753299        8.62394542840754     
   9.17686943637254        7.05906799094864        8.06452444530491     
   7.81293503147004        5.99774104704672        7.73804428088008     
   7.66112441673103        7.92319227757713        6.43614724894832     
   5.59959848938594        5.16180225795327        10.2849156217337     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5071000447974     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.782417221317094       -3.68216425906103        3.75681462049814     
 -4.210253093922298E-002  0.929607623310189       0.551474005377799     
 -0.450820746417338       0.528559054175999      -0.393117383260550     
  0.306644026777661       0.178857830432711      -0.780866851903664     
 -0.694506552914202        1.97881862359171       -3.05139789847775     
  9.928470879020879E-002  6.678831895471697E-002 -8.587499288593614E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.985226835622164       0.921509194396362        3.47958186447655     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.03549135195495       -1.36372140624127       0.948021000523733     
**************************************************
     Configuration num.    149
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.22374617667973        7.02803568710460        7.90168553271027     
   7.52167001102218        7.40442200844789        8.65896932086998     
   9.24985533648803        7.18925538129484        8.17953209167201     
   7.92990577056921        6.00244515673403        7.74197526222048     
   7.63179010584000        7.91063741929693        6.39042089427540     
   5.56739470984188        5.16717073524729        10.2692027375420     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8412194448267     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.08931176472452       0.611040873818689      -0.210968968673517     
  0.310353064015024      -0.104596354802291       0.224137678651226     
  0.655599145084196       0.237356900827703      -0.314241716481032     
  0.247066069353844      -0.605965671182627      -2.583633289631337E-002
  0.776473855887287      -0.197247720196257       0.399265857971647     
  0.100116570798791       6.039459192919946E-002 -7.306574856789486E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.892696660185103      -0.185234478382762       -1.04195333000583     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.421022269177252       0.522379142399677      -0.482639002053158     
**************************************************
     Configuration num.    150
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.26724555148028        6.98646746383004        8.06375652747378     
   7.61446578550164        7.59706725778387        8.71704816459487     
   9.34415917038986        7.35946114260571        8.14730451865460     
   7.98863618824936        5.95250160670827        7.88996766612259     
   7.62210866634125        7.89499763546408        6.34155243815947     
   5.54153723672635        5.17041533525613        10.2484532278460     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4466045519164     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.107568442658786        2.92305803517656       -1.44763009861773     
  0.203643009527522      -0.919466852399442       0.101001409710007     
  -1.21998811278871       -1.01811643772712      -0.232166081905660     
  0.173791897098521      -0.149917770461898       0.307449602208673     
  0.816459137348860      -0.888693491146269        1.34786045115422     
  0.133361032585502       5.284475950862169E-002 -7.516790275577249E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.77011330450034       -2.04282467620779       -2.66688983680129     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -1.425327601087811E-002  0.966121131621024      -0.992645196647888     
**************************************************
     Configuration num.    151
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.28193032965998        7.07504290592922        8.07536016358998     
   7.74043861465616        7.60103289456368        8.84553815174859     
   9.31790421246354        7.31214172522869        8.03593527762611     
   7.99015459625963        5.94941027511917        7.98521365712538     
   7.62582597409581        7.86532929838711        6.37251929165774     
   5.52427840333414        5.17400564512824        10.2040468492080     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6209519789531     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.94281156436568       -1.35225305242045       -2.25898127784016     
 -0.368632015857261       2.407975230795335E-002  0.320351705976095     
   1.04291855346111      -1.664080024284707E-002  3.408021612346150E-002
  0.517406848219699        1.99157601856513       0.363461191517247     
  0.625472693302602      -0.695689133133177        1.60106900368351     
  0.125541926082739       4.697687747075521E-002 -6.010842473501872E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.241730120566166       -3.12977703929247       -2.83554088220693     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.254744893589302        1.08539162578420       -1.04983356565472     
**************************************************
     Configuration num.    152
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.25039605177145        7.13737467507401        8.04478548484664     
   7.81979040626305        7.55755280177041        8.97590564550224     
   9.34196456865879        7.37601990279026        8.01169068870522     
   7.93543141940989        6.14789489601612        7.95176005041701     
   7.66569548277685        7.81491219912437        6.41269256879284     
   5.49097226866550        5.18478392690885        10.1680826537307     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7193973333935     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.915949895424498        2.16822600436419      -0.489465099139229     
 -0.363928576754018       0.259133071481127      -0.737204620218968     
 -0.606484709187668      -0.690440223959303       0.133718071162435     
 -3.982446139798804E-002  -1.98971371334877       0.205755551388085     
 -2.159336184074100E-002  0.199180183401241       0.940257243122895     
  0.113187024399258       5.465273404289038E-002 -5.301301690041622E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.29718489541415        1.28576638107420       -2.58644216386225     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.463979561712372       0.255318190825178      -1.191982158946599E-002
**************************************************
     Configuration num.    153
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.24750090141029        7.14188282941302        7.97807440170442     
   7.83579338998498        7.59802226642421        8.96461849038611     
   9.33388032015871        7.34715674803755        8.12572174201584     
   7.93084380069998        6.01471924752345        7.98739358201801     
   7.70478426134594        7.78862889776691        6.46664443373442     
   5.45258245214341        5.21982701090837        10.1250222374743     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6449438711220     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.498385353929753E-002  -1.56304911940131        2.72839083516080     
 -0.266633541760619      -0.442802291031418       -1.79701661512603     
 -0.282883845793470      -0.606473088510443      -0.567216632550689     
  0.829443491277962        1.84459881945013       0.275733519246414     
 -0.364821846631580       0.734960242906589      -0.594652333602134     
  9.763410049523456E-002  3.240156833332344E-002 -4.640223660838624E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.02837024727076       -2.30779287256923       -1.36765247431362     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.42516167561607       -1.40874673090212       0.458050991706833     
**************************************************
     Configuration num.    154
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.25367898962530        7.03962007683513        8.07215590343302     
   7.80403426820128        7.59425688130877        8.84981380413766     
   9.29131382304912        7.35582023697688        8.22882724142681     
   8.02008580953401        6.04399873755411        7.99756998072414     
   7.72262967181227        7.80966636336980        6.44859270289539     
   5.43138177731659        5.23054271540813        10.1113292766689     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6582043185808     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.18485960299168        3.31438792773878       -1.36733993669142     
  -1.57150788184364       0.235238540759843       0.895282633255497     
  0.439019707694465      -0.737123503028453      -0.575177779518244     
 -0.490734033291657       -2.48730178047267       0.177638085049668     
  0.332231895684630      -0.355802259390303       0.911020521606726     
  0.105822738597728       3.235057596279520E-002 -3.996898984820668E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.156848302978924        1.36215583487539       -1.32008035869491     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.168991939963595       0.858246501399199       -1.29535279676531     
**************************************************
     Configuration num.    155
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.31436707618806        7.05873388468438        8.15586866590471     
   7.48320177909120        7.50862742119058        8.81251394624343     
   9.33458538200712        7.51583881196804        8.31422089652586     
   8.13893091518018        5.86055257733766        8.11657023684683     
   7.74596340295028        7.80229407122143        6.46902370874570     
   5.40091812391000        5.24066781239539        10.0483981678646     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5013549579953     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.94465061747668      -0.450052001057715      -0.498282418927983     
   1.38722645462583      -0.852137181465763      -0.484719963232689     
 -0.907480350800862      -0.869254882655185      -2.161473027171552E-002
  0.717568623353769        2.81902013830758       7.864820774328267E-002
  0.620244312073413      -0.703476926181133       0.977258364165359     
  0.127700114268615       5.623251551832179E-002 -5.381519411848774E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.23854733845277       -4.88081962018022       -2.30386030592943     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.396328098640423       0.489713779362803      -3.547919859008529E-002
**************************************************
     Configuration num.    156
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.24780048323972        7.15709739443884        8.21416520023089     
   7.46642476344390        7.50630342428810        8.74198976358000     
   9.23342865303655        7.54020594934186        8.30616011030580     
   8.47737245046156        6.03291611890154        8.23982079759478     
   7.73764635164919        7.75010560754396        6.48988275797760     
   5.41312787754692        5.24308152748272        10.0040094751784     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4778256665015     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.40219110075698       -2.72982010932959       -3.66692264948354     
  -2.41221831134823       0.856606624719512        2.55857673517996     
  0.788265651619715        1.25128234630728       0.604285292880409     
  -1.30289219173573        1.20661371830818      -0.220689466269566     
  0.434846307571140      -0.647709020730057       0.739222281815688     
  9.023554568444929E-002  6.250754847434678E-002 -1.496233046128730E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.13859971719116       -1.49855707372922      -0.336859776453072     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.919208713921157        1.71337340062836       -1.64814188323158     
**************************************************
     Configuration num.    157
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.24487325375485        7.13225740836931        8.21702569788265     
   7.42591554981938        7.54056247691447        9.01672760258745     
   9.15896619207861        7.80791849535292        8.38869731166461     
   8.41609722666631        6.11434259820758        8.18941098414410     
   7.74872034800471        7.70623633546631        6.50324349553231     
   5.41795943639057        5.26292346305431        9.96371298837702     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5185090505402     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.04787993702340        5.51376937145739        1.04367501623172     
   1.52245421573912       -1.55329072518942       -1.99141400968816     
 -0.820710374188272       -1.33370296091120      -7.510534097830859E-002
  0.183278968271688       -2.20467860020206       0.117677028810341     
  7.076419648039121E-002 -0.485071021022548       0.908504053247115     
  9.232904869927214E-002  6.119817133837652E-002 -2.510325097161258E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.62008179889283      -0.211401341561777       -3.33141044308734     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.235700861060019      -0.397900575432775        1.04938382857411     
**************************************************
     Configuration num.    158
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.21614135103614        7.22713611619660        8.25760237602339     
   7.31545793041996        7.19758176652765        9.03841227573954     
   9.11336004588337        7.95442419271322        8.43441392399324     
   8.45979504340371        6.21054373597447        8.19648133010370     
   7.81938720024028        7.67176169595624        6.51947388204170     
   5.36653486915559        5.27373955367050        9.92743404813538     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5863261729819     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.483384731082961        2.35924788485279       0.816448172285616     
   1.32380822557798       0.668705875714333       -1.67510118716496     
  -1.55197556441663       -1.47481985661393       0.390723104918469     
  0.974622342566494       -1.62146899818162      -4.917293266671617E-002
 -0.417722348836317      -5.750326919605950E-002  0.544261966428706     
  0.155035273020891       0.124409828949271      -2.566330996928014E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.94297614652187      -0.225160965032202       -2.46200071979203     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.44205325932976       0.640004997208741        1.58191484623088     
**************************************************
     Configuration num.    159
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.22639365862757        7.29839487977532        8.28624840549901     
   7.26663522603702        7.11825090061120        8.76401555658743     
   9.04778638748249        8.02078384372045        8.49202739473839     
   8.73966233068828        6.23148742124658        8.23897059827887     
   7.83907822897360        7.64628166693492        6.55099098920146     
   5.32936850011305        5.27440344807887        9.90096064618149     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6731797373000     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.99650125105615       -2.52361514608333       -1.63701285675462     
 -0.126695966744410       0.577536346394052       0.880272285421590     
  -1.02943313235501      -0.139939694446801       0.784810457360301     
 -0.870918636627237        1.85991370556115       0.248840784273420     
 -9.708745413832272E-002  0.107220245294987      -0.223459394596989     
  0.130254218376898       0.116561977786344      -5.348291361080718E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.93074780931092       -2.68475204007262       0.392698030460472     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -9.029339651474874E-002  0.173707524699923       0.166123665965361     
**************************************************
     Configuration num.    160
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.25621555710751        7.25449082954665        8.24286427045678     
   7.14533719537168        7.19317658111400        8.71156407640395     
   8.65203004979607        8.16953283619499        8.81560720329255     
   8.75620400846474        6.25135444775206        8.24665650545447     
   7.84952110507366        7.60926203450840        6.55850543999564     
   5.35117528551084        5.30568890988085        9.88455115517501     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5673839193862     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.02700813993791       0.491573817444181        1.85951271056374     
   2.32118099218553      -0.710651807606351      -0.520813231335679     
  0.366305803041711       -1.38314363584899       -1.07382867212896     
 -0.120099689350068        1.06074882037063       0.520475133149963     
  0.377005601999263       0.437284894227791      -0.752412840762235     
  8.333949823047861E-002  0.105170009685819      -3.334525567434007E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.17136687705820       -2.63730212154609      -6.743504262986388E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.255876009419367       -1.52853937877177       0.762261768869390     
**************************************************
     Configuration num.    161
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.13043833392054        7.24160248386136        8.27993507784447     
   7.19811053621904        7.18400702903804        8.62597125362637     
   8.59174096128240        8.06413094608472        8.94937748451371     
   8.77966831078402        6.26867351058996        8.24529713685155     
   7.86251037966703        7.58997558393154        6.55867191669103     
   5.37944809208802        5.33757116498966        9.86786388370751     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4679738916207     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   4.87890633502572      -0.253339992338669      -0.476319555862809     
  -3.91635367781962       -1.37902817484918        1.81325259716092     
  1.785397535208915E-002 -0.809823083902611       -1.51603450692816     
  -1.37278472825797        1.64672064738063       0.704487485643945     
  0.337966504512956       0.726136205493394      -0.519765774556712     
  5.515508010686947E-002  7.176164630616969E-002 -7.641511566342049E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.77855084219551       -2.40246689868731       1.847961563245205E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.45168863493164       -2.01611442404695       -1.61907349049764     
**************************************************
     Configuration num.    162
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.13819557680432        7.23053310289680        8.30549813148180     
   6.99044691523382        6.90756749834157        8.76740101555938     
   8.68947138454298        7.96666888243402        8.93596975209783     
   8.71102646371992        6.36867030289112        8.31228941210351     
   7.87120417362848        7.60862909763987        6.53372039645469     
   5.38323710325137        5.34584537928469        9.86765305515687     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5427018443086     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.96725424184635       0.528965964408465        1.04881000441528     
   2.86831093858862       0.770716829222462      -0.851298025782354     
 -0.568952526929328       0.286133625275793      -0.800897109452791     
   1.15604062942600       -2.07751456705738      -7.243150679639207E-002
  0.384859508334811       0.339031837959722       0.750628506825436     
  0.125886321801041       0.155178217660484      -7.514197056286538E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.66050511101246       0.973100496189984       -2.58106538023955     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.24873385281051       0.176949877940830       0.479948922910001     
**************************************************
     Configuration num.    163
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.04827315193922        7.21356340193837        8.33233325008634     
   7.22698296941476        6.77862476224143        8.81297433283598     
   8.64288144557738        7.98532776990744        8.80168119710938     
   8.64286352772379        6.29665801206165        8.30253215444296     
   7.92734789439986        7.63120315958741        6.54114773692139     
   5.34725271194144        5.34444615434898        9.85946698839220     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7247421446841     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.40360632979137      -0.703995046951601       -1.79288237420393     
  -2.65895287640973       0.254129233060990       0.704269092987693     
 -0.226706524533864       0.420592080410251       0.338739601785286     
  0.746713227804145      -1.792465697689406E-002 -8.458418817983422E-002
 -0.398567222029603      -6.409844397469052E-003  0.853101920621922     
  0.132875495442217       5.557478997705695E-002 -1.990278920648361E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.46182829198678      -0.390994697204748       -1.41739872600277     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.117295004775970       0.409164313284633      -0.416426584773529     
**************************************************
     Configuration num.    164
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.07300696172151        7.19308633797961        8.23542073805088     
   7.01195801949301        6.83293649621642        8.87769431771873     
   8.53314498118890        8.06200612472745        8.75197540328711     
   8.65830017799076        6.25554978528588        8.25484243421053     
   7.96190200842487        7.63912937780958        6.57697508661698     
   5.33049389035529        5.33585157037923        9.85923726850434     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5644892112666     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.90750158408011       -1.29113778089745        3.05107992045508     
   2.07816825711935       0.943609918279367       -1.95078278831704     
  3.031205819057877E-002 -0.664390538278080       8.159632312604491E-002
  0.226914320725024       0.474127320622117       0.338617316567943     
 -0.589194412437265       0.385333008910603       -1.47122763437164     
  0.160668932455268       0.152501413495814      -4.844106825456772E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.74443551395989       -1.83423662805923       0.675786265418919     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.39093218559910      -8.938452955811922E-002   2.42386686468055     
**************************************************
     Configuration num.    165
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.08816145595240        7.15376168329137        8.29477151666531     
   6.93808912504608        7.09772021299018        8.51447970867214     
   8.46807041901180        8.00142664355547        8.83605859289075     
   8.78621815686984        6.32871157461276        8.40218274031288     
   7.92225637294761        7.63328193312974        6.55719198243843     
   5.36593835253347        5.33155122369231        9.87006516827378     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7105870619175     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.74608001728515       0.803148964163699      -0.410880585189542     
   2.17001252867970       -1.09246188148045       0.569974015211452     
  0.389191237234938       0.699393978444598       0.271596310624223     
 -0.477094185607944      -0.583916026607957      -1.364707802015181E-002
  0.641812618952752       8.719617651248832E-002 -0.392386879554346     
  2.224334009241983E-002  8.557818166475627E-002 -2.668774005393914E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.15904751310815       0.438749364697000       0.430681929409060     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.792085289556411       7.772596352315822E-002 -0.384610156043616     
**************************************************
     Configuration num.    166
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.14774233469621        7.32544460744196        8.30455785532016     
   7.27638778199651        6.87329222511612        8.73145706563800     
   8.46077059060484        8.25491363635451        8.74163375598188     
   8.76791790874564        6.36284841962482        8.37314437312164     
   7.87668089573217        7.62019380464746        6.50858929699865     
   5.36486836460210        5.28112791021526        9.90743929274043     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7587140211301     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.583227375129724       -2.35442977148195       -1.36381848635974     
  -1.62957678158818       0.345285494847307       0.384259894898044     
  0.506423284439252       0.220123144465196       0.388856675846258     
  0.323681581116779        1.74332134240029      -8.425277255748431E-002
  7.197479145972555E-002 -3.432089273891552E-002  0.718461396616886     
  0.143566786859910       8.170721041557297E-002 -4.347551093324846E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.713010694426199       -2.17362989261847       -1.38147149541334     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.565915993763560       0.540447926429822      -0.295790954324014     
**************************************************
     Configuration num.    167
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.15406777496532        7.22244340747471        8.31855873139499     
   7.17917923392557        6.97048785340669        8.69371430311600     
   8.40783294494925        8.21019296615374        8.60019055846089     
   9.05045615177482        6.71729735493710        8.76086953490805     
   7.90805671487097        7.53087026886826        6.48291210494557     
   5.32014667879531        5.37091334576600        9.91072678215156     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5573837666273     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.652296045439885       0.770811140460968      -0.662520496112698     
 -0.544180301451703      -0.816900834646599       0.441850579217342     
 -0.168142179208272        1.60950863629803       0.571507270751827     
 -0.676554510423983      -0.854161514060136       -1.27216289095358     
  0.648924338763721      -0.811596390627315       0.946836417830351     
  8.958216153025102E-002  0.102968854215447      -2.649836758871496E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.04191069267120        1.11308200842698       -2.29445208300676     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.313733705124644        1.34294097414839       -1.44546220490844     
**************************************************
     Configuration num.    168
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.15534859927898        7.25064563317767        8.31102598860884     
   7.10004661843535        6.94454268475551        8.70109524015646     
   8.41973434590921        8.29807052002461        8.45390787626945     
   9.09944044765034        6.73680342890693        8.49878153503909     
   7.94745031774759        7.43966061944853        6.48262424416159     
   5.28186318719653        5.44567721315073        9.94749801553206     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6951459747659     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.30765376846369        1.11062878821993      -0.974504789488774     
   1.88028093960688      -9.490402859611276E-002 -2.391759361880981E-002
 -0.377384327524919       0.305998573430202       0.971826666033825     
 -0.427350770280789      -0.900520570997688       0.116287976119977     
  0.111723679684572      -0.559661568611046      -1.332782125614233E-002
  0.120327146957519       0.137718424282975      -7.737628526385101E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.16590564846756      -9.522575651806979E-002 -0.352858946897579     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.873757768190946        1.02952826694730       0.577525058846185     
**************************************************
     Configuration num.    169
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.13688041352973        7.28119945238851        8.18158752407930     
   7.22661565777655        7.10054908458218        8.67174950282282     
   8.44616660373425        8.25603037470760        8.59948171704316     
   8.79391819291897        6.40579734283450        8.22483870064844     
   7.97038272937076        7.44913726133720        6.46050222158723     
   5.27809373080223        5.44421505726175        10.0268177249119     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7800541446675     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.22861775558852       0.410283761669617       0.102609520780695     
  -1.84605229573100      -0.895941060044717       0.494848478362106     
  0.780839901139942      -0.446033264507153      -8.021075392474780E-002
  0.258901708436203       0.394050822403200       0.983382136246420     
 -0.518858676456356       0.450180815691885       -1.46388518352517     
  9.632256078031148E-002  8.751823648849760E-002 -3.731618733774958E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.20988340144916       -1.17371804609195        2.09360699499579     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.550341975961957       -1.10317293773702       0.500155411393075     
**************************************************
     Configuration num.    170
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.88272140308717        7.09906291247939        8.20944789120579     
   6.85415544946733        7.06999902097223        8.31854152842540     
   8.45806749873119        7.96445418274161        8.47606852921302     
   8.30860483316359        6.16720189349680        8.47095753381864     
   8.09292792997833        7.45190137555837        6.46227805337741     
   5.31323114925732        5.55060410625919        10.0351080685545     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6716834883039     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.45558006102543       0.996262388605615       -1.51314555299278     
  -2.18464873078138       0.194536312237485        1.06529049486775     
 -0.105682117991387       0.323610206211898        1.70335705595809     
  0.659368127647038       -1.07868241990960       0.268287951068934     
  0.126171273027731      -0.471873092601404       -1.48125078918388     
  4.757396549360665E-002  3.683842733679390E-002 -4.160975851008451E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.64264510745416       0.433848059203941        2.51854082724975     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.621907465214342       0.686876198333938      -0.176747558043735     
**************************************************
     Configuration num.    171
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.82557142383822        7.12154892564327        8.18570015230427     
   6.68294889543912        7.29613870603041        8.39114039449091     
   8.52456553019204        8.01654812916184        8.59965295828936     
   8.17273145011985        6.04431021281169        8.34252408986472     
   8.11885958441188        7.41897573268496        6.45627491058447     
   5.32701895770682        5.56276689813293        10.0434236965640     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5766198319739     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.142995542186195        1.44001241681727       0.770387369476466     
   2.07350424327287      -0.644321124260400       6.070074686210246E-002
  -1.61772853088864       -2.39965860700771       4.915010226786829E-002
 -0.547153769810396        1.53984576769605       0.469354353346587     
 -6.463565513128675E-002  1.227550321669820E-002  -1.31597291307289     
  1.458891921171661E-002  5.131161517268906E-002 -3.469582518843432E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.91933404708141       -4.17636256448693        1.78327415318550     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.500522724827762      -0.718684390666336      -0.142128779571818     
**************************************************
     Configuration num.    172
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.81482645123217        7.21624239608025        8.18434072123065     
   6.84519996285438        7.40255078232545        8.53414805708809     
   8.35040346186736        7.76481781764822        8.89027498926492     
   8.07907579086094        6.16671008571227        8.42844284410914     
   8.09858689229211        7.39502213523205        6.40691763622972     
   5.35986485509769        5.55657895082334        10.0492778197939     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6688902936578     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.637730042453532       -2.48931615848669      -0.664591596232907     
  -2.25805312588125      -0.122208739253398      -0.354569721529931     
   2.07306437323933        1.78334884585261       0.458279761106519     
 -0.473398807859718       0.279196156254402      -0.237087551239077     
 -2.549200940235121E-002  0.489496896992253       0.779159313355413     
  4.646080917348345E-002  6.023452193079145E-002  1.851435065616508E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.28618701728846       6.019594689397623E-002  -1.53772664176713     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.03433758291325       0.501385992700979       0.664015526831824     
**************************************************
     Configuration num.    173
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.77693902813425        7.36606564759533        8.12793673801318     
   6.71614065791698        7.50547471216866        8.24998841151863     
   8.42293522128649        8.20553576007719        8.37400198773004     
   7.98173269129090        6.41182854082149        8.64687919593449     
   8.01588047577276        7.29677953442141        6.44650443784492     
   5.46842741282072        5.53731927944004        10.0780479168407     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7748093642283     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.054734588209741E-002 -0.256040321415748        1.24774477508314     
 -0.534198640593280       0.462576365180755       0.675697115226452     
 -0.176654940374474       0.104670076720587        1.10416684343706     
  0.269716953895369       0.301323388054183      -0.139732061762737     
  0.468755235470359      -0.643593172056802       -2.86118445424020     
  4.132139129028225E-002  3.015881831314714E-002 -2.669545418469465E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -3.197529849747800E-002 -0.667401097750169        4.28726832206871     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.541750918442145        1.29858716082617      -0.596844826905187     
**************************************************
     Configuration num.    174
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.62117497383506        7.65379794020374        7.96432464149193     
   6.56318724417602        7.88376563342666        7.89054253062477     
   8.40780460184069        8.31020029472968        8.53204945465509     
   7.58234441898490        6.75026749634392        8.59841054598197     
   8.39809817856121        7.24661535397105        6.41250750187875     
   5.18699945907088        5.42049799178281        10.1886179519263     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7183894072546     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.04409349875420      -0.430648795482253        1.87541651181483     
 -6.409786882137433E-002  0.939937669180142      -0.289551341612135     
  -1.94806242011572      -0.376665016499851       -1.01015970445400     
  8.665315626011282E-002 -0.238313870908847      -0.263300409622552     
 -0.217213669350307       1.263522871099597E-002 -0.235790734399158     
  9.960050933659889E-002  9.516237145393276E-002 -7.825835711672149E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.20593740628865      -0.562030478662422      -0.882966000634930     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.38594648666240      -0.194594719274569      -0.411244066119383     
**************************************************
     Configuration num.    175
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.67491781756003        7.67868468710648        7.92212038294765     
   6.67117300938605        8.05266076561964        7.59970168787651     
   8.36930426227903        8.26274183372816        8.41127991467250     
   7.43373270352227        6.73594270002571        8.42122739242430     
   8.44489082281866        7.23766898251611        6.43168641392902     
   5.12869505483437        5.41194936022902        10.2335604388617     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7138245704061     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.85871687411236       -1.89512059296706       -1.14377337854045     
  0.772598123502697       0.554399301301872       0.777277127472407     
  0.930494917656049        1.72772040815581        1.52938562180644     
  0.105409967524231       1.245763702848318E-002  0.580781598975417     
  0.953176431261399      -0.469445004139749       -1.66000373138000     
  9.843953438758561E-002  7.045172424652274E-002 -8.352437134757272E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.167852314864766       0.592546024110844        2.42527424211050     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  7.567762111591093E-002   1.44302324227428      -0.838880026005899     
**************************************************
     Configuration num.    176
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.66175050430287        7.67029892111465        7.92665627378631     
   6.69365814668553        8.08576007033593        7.57758282835240     
   8.37759740921193        8.26310299579972        8.40149064946232     
   7.42613269168966        6.72793402793444        8.41332765084509     
   8.44966555274467        7.23971673669128        6.42804334069607     
   5.12641990977656        5.41058888361112        10.2390353179807     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7626727395020     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.96941876064313       -1.26410368608514       -1.23180674925003     
  0.482697336215813       0.449342073285694       0.824744012018806     
  0.563644112553773        1.34221839767264        1.34566833176246     
 -4.684379622294685E-002 -0.103107182703959       0.675116200398853     
  0.871654344009508      -0.491397582804828       -1.52982810218998     
  9.934200552465472E-002  6.848005387889912E-002 -8.305144022473041E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.117234008103937       0.484727184607997        2.16155120119977     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -2.571053202832706E-002   1.25048253035731      -0.897421924908400     
**************************************************
     Configuration num.    177
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.55376468409682        7.60387875214941        7.92510739453814     
   6.85181059656341        8.32039677450742        7.56020683102621     
   8.24771611594261        8.21853920771407        8.47719459478752     
   7.28578421775582        6.63202781288692        8.44238028430526     
   8.51246064881634        7.25268105567518        6.37576101185796     
   5.10969283724227        5.41215852638862        10.2844483224816     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7727787156334     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.35294984380112      -0.886844561799977      -0.489323001487895     
  -1.46975521176976      -0.102862477077311       5.116857109876217E-003
  0.495306700865015      -6.896067722762768E-002  0.761065360904498     
 -0.319230185126051        1.16597876522955      -0.560883615550444     
 -0.193808122889372      -0.183462009673468       0.380368236061235     
  0.134829093877858       7.522298995254623E-002 -9.787540764053880E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.404922696887705       -1.80331578120859       -1.04248849930552     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.608348841020104        1.00487242582352        1.20243976262162     
**************************************************
     Configuration num.    178
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.57903008355237        7.49546244686570        7.87682395388595     
   6.82465880027833        8.28282083855200        7.67293878803568     
   8.13687277599360        8.02087647500342        8.73227972179664     
   7.07979334198026        6.67333510841391        8.36854491932532     
   8.53929340904913        7.23715032387575        6.37894065206971     
   5.10340827668704        5.48082953862073        10.2727500025688     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7901489408916     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.100947455286700        2.50111559776263        1.37608827955874     
 -1.377140651007757E-002 -0.508644785273938      -0.399599866593447     
  0.213006940464109      -0.826221970072737       -1.24263046507746     
 -0.190601043276498       -1.09068980084729      -0.356221176285600     
 -0.236292191963212      -0.166144559386280       0.729722858667520     
  0.125834702382757       9.100717922559620E-002 -0.108134427913349     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.744820725334843      -0.622841168379683       -2.72505823236227     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  5.846002942573252E-002 -0.590518907939855       0.726256516222677     
**************************************************
     Configuration num.    179
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.62059880087468        7.52269464028941        7.88093196908495     
   6.89257059689686        8.26562300128406        7.60959031852407     
   8.22653185026888        7.73063634540324        8.73302731315046     
   6.90953556758307        6.68043520368781        8.27346821391982     
   8.54444816434980        7.20728775392545        6.37124001705971     
   5.08524415255303        5.52688051969479        10.2924014282068     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7864591597490     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.18729167049305       -1.96528839153509       8.503281616192168E-002
 -7.352102958701892E-002  0.994957313885761       0.109135826973618     
  0.900948136107550       0.633400927711277       0.417557021399539     
   1.27232488173243       0.486497538131520      -0.968036973977212     
 -3.538484917774141E-002 -0.246612441765861       0.487185559452085     
  0.122603323487119       0.100051280345698      -0.132042872588262     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.05783614536200      -0.232657254082132       -1.43743424778105     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.08385046137524        1.00807539681730        1.54253184781029     
**************************************************
     Configuration num.    180
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.65847460487679        7.55103333255112        7.90193944898549     
   6.86042996717579        8.34870482468501        7.59340540528868     
   8.47127593676460        7.57231005987510        8.70409575775958     
   6.99357010525754        6.79326020414092        8.21070080214497     
   8.53577930718937        7.15803720362726        6.35217955977383     
   5.05597996412587        5.56335027153493        10.3134738675567     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5434537245012     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.293407017971188E-002   1.24520717792915      -0.646136566306781     
   2.04909421396739      -0.374119378054298        1.10909415428951     
  -1.22941241448908        1.05437850222440      -0.876752773921584     
 -0.729870204696567       -1.88581433456143       0.195577971794168     
 -0.277068321832158      -0.127669576911529       0.330376844122341     
  0.105802845551155       8.810925063747947E-002 -0.112703594779831     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.92255036154295       0.405437892374445       -2.03173517009825     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.88331648650400       0.749643435743414       -1.02032774323251     
**************************************************
     Configuration num.    181
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.67793136944362        7.55735319191677        7.88766895282144     
   7.04094403060884        8.46129727417400        7.71635324830752     
   8.47497386982475        7.62429334075822        8.58759073354758     
   7.06615347900156        6.59866295716839        8.13254386172124     
   8.53010552012721        7.13377191595194        6.32195955444925     
   5.03333227458735        5.58801486868929        10.3545969077240     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8371932726695     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.60364759150872       -1.96738866539253       -1.07333069114714     
  0.557728966899745      -0.663322429635385       0.319541287960154     
  0.554545215179966       0.550460312498183       0.910669839897157     
  0.537116377680154        1.73284894189088      -0.115656723793250     
 -0.151924325145901       0.288106114502378       7.071681553948506E-002
  0.108439066376180       5.902971663413076E-002 -0.111841273721686     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.07257236957437       -2.81271454570379      -0.235788767166144     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.110832985807987       0.591536227178484       0.896017234040017     
**************************************************
     Configuration num.    182
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.69354055627166        7.48112380188053        7.82974996653498     
   7.12556847774673        8.38705928416731        7.72455592925125     
   8.40613291612574        7.71787389064793        8.69498433891400     
   7.14797620572727        6.62720129183581        8.07560619571077     
   8.52769348474043        7.12233691790673        6.29751335004612     
   5.02219677934245        5.62122372282775        10.3937016483127     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8386553098117     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.11295673598900        1.35261983513683        1.06223436346584     
 -0.748761285994024       0.327653578262150      -0.331776200535218     
 -0.386096560552681      -0.551484312974023       -1.18392657658942     
  -1.38145352874490       -1.34092644094552       0.622327920633262     
  0.307430120485724       0.156403328833677      -7.395601333317084E-002
  9.721981601677122E-002  5.649012545878512E-002 -9.491005520325484E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.355928136802641       0.491490835062863       -1.29050264753682     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.111418099321202      -0.835844341789141      -0.716254869909145     
**************************************************
     Configuration num.    183
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.72320079085748        7.46913511063822        7.82461865600909     
   7.12128213506254        8.35947936967143        7.71763214471968     
   8.35542110407726        7.72824933933676        8.67076848437703     
   7.15695146256643        6.64570840042323        8.07596089177802     
   8.52613819313838        7.11795004363705        6.29034549282295     
   5.01759799698940        5.62956197616748        10.4052129179334     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8116483451952     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.752552753930716        1.78709974449252      -2.205180844326247E-002
 -0.636569205238369       0.261231798056094      -0.406687924012599     
  0.901195196281054      -0.307510869773457      -5.296980050408240E-002
  -1.59223491112304       -1.89672486106105       0.706428609714508     
  0.480597244107829       9.935403145595470E-002 -0.132513406283413     
  9.573046555547410E-002  5.819627027813176E-002 -9.148665583915035E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.34012410867267       0.875655764036436      -0.279518418712217     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.581077282706999      -0.681281316305128      -2.586472754862045E-002
**************************************************
     Configuration num.    184
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.77991197198858        7.48515799336268        7.79718099316895     
   7.03501115908462        8.27673887171188        7.63087446420507     
   8.45661723901995        7.73927631689323        8.68533574573980     
   7.19106109846014        6.60346810086743        8.02192551342302     
   8.52400982849408        7.09899239979563        6.26792008433615     
   4.99636409663099        5.65273394927506        10.4476149478879     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8092288562480     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.605281734492874       0.299911348946608        1.41322205410530     
  0.283327512662369       0.184917495636493       0.103140103327319     
 -0.476825385462426      -0.328831123036565       -1.39194110440964     
 -0.198550755718646      -0.326171760061771       0.659851460934243     
  0.911910239619565       0.118415350273413      -0.694764949350328     
  8.527674398405868E-002  5.053538665683111E-002 -9.181504328243936E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.442129504650482      -0.357305273768495      -0.653934501370319     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.213503585934139      -0.382923723520095       -1.52007243473781     
**************************************************
     Configuration num.    185
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.82236003990222        7.43182669622503        7.86835882867591     
   7.04462658907016        8.19550968498071        7.61061844897716     
   8.57327605681839        7.71648962075070        8.54283104014602     
   7.24478945646411        6.53883997416246        8.06865309984337     
   8.51171221113241        7.09668563962605        6.24477423128070     
   4.97904922531542        5.68737913605610        10.4564653230128     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7898050280230     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.44413848306700       8.388373181192615E-002  -2.36251475277481     
  0.701697331267574      -8.137261312558575E-002  0.810342743050225     
  0.970159174434182       0.374340080545504        1.09216421908049     
  4.834543734655811E-002 -0.385945719502509       0.903176764021992     
  0.633441097194437      -3.941525713754065E-002 -0.342804892700301     
  9.086220237850109E-002  4.809628088651012E-002 -9.978140787500463E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.176326229317620      -0.263929842547207       0.539098431568094     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.361432776943925       0.377958322339325      -0.250311528593726     
**************************************************
     Configuration num.    186
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.82308878950675        7.31114324602862        7.85217882127808     
   7.12092607902158        8.24008688910329        7.84393086045848     
   8.59469641731928        7.64507576798069        8.53401138065042     
   7.24753708898464        6.49917892405316        8.35968117692596     
   8.51446706029480        7.08358767809351        6.20134248331165     
   4.96754602028981        5.74699000246494        10.4617557453296     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7819849319312     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.63378767183680        1.94815600880733       0.591714041731952     
  0.799208397999143       -1.49009252869049      -0.376297344937663     
  0.753885824677330      -0.183333850664104       0.109527399500296     
  0.299550870153199      -8.382859516645015E-002 -0.867168454186895     
 -0.352266306448994      -0.246692730377502       0.653510585915921     
  0.135255726503881       5.494615746119109E-002 -0.111206792710818     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.19714983572570       -1.83387745977577       -1.98379376660429     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.568190362738129       0.383252463147803        1.51116616698611     
**************************************************
     Configuration num.    187
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.80602623728704        7.32559294063193        7.86984065016574     
   7.04334511805953        8.20480366813011        7.79679257812849     
   8.68303382398905        7.64049290737126        8.46938232311283     
   7.29201224687939        6.39779142235654        8.20213013039082     
   8.51106640683975        7.05498790336705        6.18957931958800     
   4.97205359005387        5.78264716212235        10.4903247909938     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8686096424985     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.729329157637436        1.23105932289517      -0.545581406577828     
   1.19628831711572       -1.49066433433822       0.105885422709733     
 -0.541818934504065      -0.322213104963047       5.348463288952246E-002
  0.308522764537756       0.485422077446095       2.791408600323875E-002
 -0.346127255225519       5.306520914275031E-002  0.470177905315531     
  0.112230430651772       4.263188463915613E-002 -0.111786366281323     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.41430531806954       -2.32537385425426       -1.34018189604669     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.472945881728598       0.114334926981525       0.575270604987867     
**************************************************
     Configuration num.    188
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.79484381354160        7.37190281642817        7.84682071509857     
   7.02864234261820        8.13594751101081        7.67100119982917     
   8.65385648873658        7.61792651375030        8.46710334581113     
   7.38001368954848        6.40118574801918        8.07737144052463     
   8.48642968950279        7.03821590612402        6.19766429440790     
   4.99674525607446        5.79117886255114        10.5114328203342     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8641186595926     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.179526009415335      -0.448518727620186       -1.21687626557692     
  0.168989409730906      -1.225702466361338E-002  0.542833249593944     
 -0.193590780280761       0.324787715364868       0.322786501657769     
 -0.496142514251943      -9.045179235248886E-002  0.755724230677642     
  0.249643239117944       0.186282909115873      -0.307265774803221     
  9.175538497698001E-002  3.962646276338885E-002 -9.419317464047219E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.648835195592719      -0.525478043036173       0.113631488477148     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.308204038852972       9.008315071496823E-003 -0.351779448336384     
**************************************************
     Configuration num.    189
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.51825644188565        7.42040637134601        7.79114240928676     
   6.90279620776396        8.22927304652166        7.50268668855096     
   8.35112641836231        7.73255541506220        8.41299832884667     
   6.98338355366424        6.58853906147459        8.36575351618148     
   8.57615015368014        6.93261737830349        6.26386783388914     
   5.07055707250235        5.84689446229921        10.4585106530602     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7452061053700     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.55930554940415       -1.91954635496009       0.431974408735353     
 -0.823010797243270       0.845147147178095      -0.462744068805080     
 -5.017616521382973E-002  0.428835894601810       0.433180757763869     
  0.331085864577287       0.544404211395536       -1.16102789604998     
  -1.17076283057711       2.427841248959084E-002  0.916101689186189     
  0.153641038774852       7.743051044525932E-002 -0.158558258770728     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.68999548614596      -0.344999113571229       -2.30151723167717     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.572299560768502       0.480175293655757        2.45190159562702     
**************************************************
     Configuration num.    190
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.57803590113007        7.46867553082024        7.71834017771398     
   6.85233109824548        8.15650504869879        7.45054094948728     
   8.19372905222905        7.91168719433757        8.44786061365863     
   7.01744642426334        6.73062508725739        8.27408754089590     
   8.46814210281639        6.86968138421583        6.34001950424772     
   5.17301940735260        5.87245392136442        10.4162426002243     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8251821648514     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.631124305980387E-002  -1.20415247253514       0.698471819202018     
  -1.43594443244296        1.70638030929311       -1.08215078277281     
   1.37873549196468       0.733054950768486       0.804428766057840     
 -0.203650022381339       -1.09182223823109       5.330866777704716E-002
  0.254681350126672      -0.214243794140276      -0.355432604478772     
  9.996241922797701E-002  6.922741214072330E-002 -0.117335720572094     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.35036571449840        1.55952025839554       0.588171329071003     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.500836336574906      -1.782609003710961E-002   1.13420295421196     
**************************************************
     Configuration num.    191
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.58647783251732        7.50994665565031        7.69996166420936     
   6.73069053826488        8.24693441847474        7.23438295169603     
   8.25119856420294        8.05237757985338        8.43698403914285     
   7.18689028858804        6.64421032712120        8.30350769859242     
   8.42776446607779        6.84207199012630        6.34946284477520     
   5.20162894303215        5.87383641037396        10.4297476017140     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6621799125187     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.18078194677939        1.36964388145076        1.10154521810476     
   1.83700123273722       -1.76070007331770        1.53596760376329     
 -0.373797861755345      -0.142746540201968       -1.00459648932191     
 -0.404382965019712       0.867128944212733      -0.493298780010322     
   1.01228796143797      -0.373340254847819       -1.03992706240964     
  0.109296789804680       4.011401143527938E-002 -9.902790344324040E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.42572821803404       -2.31932799252882      -0.934969515078087     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.590432081028956        1.72931939925788       -2.21700159613960     
**************************************************
     Configuration num.    192
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.52395326307802        7.57285566411036        7.74992927971088     
   6.82901795414486        8.10313566603225        7.29453117556737     
   8.27924421678644        8.21383655785573        8.22150316600397     
   7.19545146401290        6.71076826946573        8.27303461498495     
   8.40836697364171        6.80860020694572        6.33590425441122     
   5.23079090876727        5.87886900351909        10.4421005442862     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6551427995366     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   4.29797466377502       -1.98293486997179       0.434128756141721     
  -3.68664829989196        2.54364629313037       -1.75073001670027     
 -0.257755896048913      -0.233234955043106       0.373718261424440     
 -0.662043702564841      -0.448893549675545        1.23551578116858     
  0.214211470660635       6.455206466457469E-002 -0.178732737136768     
  9.448321756310410E-002  5.429785684787243E-002 -0.112157059244680     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.87547864110939       0.741763756835531        1.05668285751833     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.71805838297668       -1.30954369967752        1.11491466286847     
**************************************************
     Configuration num.    193
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.54714557449967        7.55005383273435        7.74533384886253     
   6.59490890115667        8.17722732340806        7.30030939582682     
   8.31978317783286        8.10218472877539        8.30203642824947     
   7.05008430450671        6.77217187211101        8.45488889232302     
   8.40113339098650        6.81748062561688        6.31488485883414     
   5.25884780402955        5.87569592989166        10.4419848720380     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7079476317842     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.73278198370911      -4.465949293517656E-002 -0.165651544405501     
   2.53529373259902       -1.07018341660400        1.15411990334780     
 -0.449072214427581       0.295006773698152      -0.202919559486606     
  0.798036741325541       0.725812190846152       -1.06873526696783     
 -0.281387567112785       1.487091127526447E-002  0.427768513635316     
  0.128706656185704       7.992628231279628E-002 -0.144033525710743     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.85112888010508       -1.65412697286646       -2.55771726328354     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.656268605618199        1.25920446046751      -3.747744459063479E-003
**************************************************
     Configuration num.    194
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.54740751146039        7.52059548769348        7.80891769639544     
   6.72953083899600        8.31865440776055        7.47175372762586     
   8.24880204853569        8.03977242695040        8.48857753425790     
   6.98598636512239        6.90319045377674        8.40575960425577     
   8.38714292498768        6.80839289569616        6.29903061211988     
   5.27278821129402        5.87699092265914        10.4101626444923     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6222139126676     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.141977826116386        3.73516345874897       -2.13467008320475     
   1.80524651485538       -1.36256654046101       0.192315811608670     
  0.278156918623435      -0.168210115989914      -0.635690601371747     
  -1.30962652849561       -2.79560948961120        1.23110255828617     
 -0.736702864838162       0.492688273253650        1.46368299000481     
  0.102154518938917       9.800446411042298E-002 -0.116465758279755     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.75898120287130      -0.529163894071062       -2.49631855797471     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.52674073976592       -1.64960364124558       0.223283617945922     
**************************************************
     Configuration num.    195
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.56606851750498        7.51420809680270        7.77921347265541     
   7.17815044431977        8.45329002253663        7.18911200314281     
   8.38791960646467        7.89039802664897        8.54958805848689     
   6.76738119005530        6.88317080778665        8.21538894111025     
   8.48135962046897        6.80842320615326        6.31734838013739     
   5.14101381101599        5.88206580066382        10.4367714841396     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6312217543580     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.37082738635222        2.79795194915025      -0.828452897587509     
  0.162045634331920       -1.45462474168134        1.67455064202194     
  -1.70258759451149      -0.977122194046810       -1.38738872729751     
  0.344491873108047      -0.110169848656285      -0.127732903397102     
 -0.282387403545134      -0.342177639907388       0.829841369392514     
  0.107139333438836       8.730303175773255E-002 -0.160406412868844     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.51291973552332       -1.97768201919603       -3.82711615811150     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.626256652956428       0.738519130957425      -0.461876333317605     
**************************************************
     Configuration num.    196
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.63441937559111        7.58123919477007        7.71698974140300     
   7.22882178765711        8.35458848487555        7.16758127022326     
   8.30131148216648        7.85055087916539        8.49350252791744     
   6.84653784921791        6.85951847174951        8.19559172150342     
   8.48635212546541        6.81201715093933        6.34718229070282     
   5.10920772773062        5.86948792069199        10.4362611762413     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7126626806182     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.31958785512748       -3.18278572305183       0.666347124526517     
  -1.40166482689844        2.19649496989312      -0.290018037860300     
   1.00012916603914       0.516973312102277       0.708377979828220     
   1.03236922096525        1.09127234703463      -0.870524033108787     
  0.578644336745474      -0.696707243314725      -7.306905880982481E-002
  0.110687630123838       7.379695063517079E-002 -0.139581766727963     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.124989511584529       0.783077039897401      -0.386133133738550     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.01968403950169       0.822946767835316        1.45823921839673     
**************************************************
     Configuration num.    197
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.61915900588816        7.49688586448126        7.74783161885496     
   7.27320034217943        8.42450419023572        7.16738250898013     
   8.40731942688854        7.83475215996118        8.49578488730521     
   6.92551707332892        6.90622029038780        8.25280414022248     
   8.42121338223023        6.82150907040558        6.36806497100306     
   5.16010776423959        5.88004258221229        10.3999121083105     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5990650486763     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.93310695566174        4.01591484451758      -0.584220283931569     
 -0.527451530894395      -0.817920949660481        1.83764411491773     
 -0.756950572877183      -0.337363145019390      -0.706503125595321     
  -1.72139050577655       -1.30582058564875       0.621594165406826     
  0.968850219865194       -1.62445636547753       -1.04871705724431     
  0.104474801550632       6.801640038665616E-002 -0.120803381740777     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.733946523216593       0.274973224027911      -0.523167120584245     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.520412175281328        1.85363514872260       -1.97623077589996     
**************************************************
     Configuration num.    198
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.33188214264975        7.31387222483072        7.75983367494100     
   6.67390731384735        8.22071254008550        7.38810996811555     
   7.90689911287287        7.64122244339648        8.55825705571558     
   6.59234932095522        6.51703426754268        7.86659474574254     
   8.39119594931236        6.91586763870041        6.31458674595053     
   5.40869980829110        5.91424010210528        10.4580407890411     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7813374877874     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.77647797538308        1.46477810176092       -3.53866365233166     
   1.22751948899511       -1.34038846015320       0.691527662909963     
   1.14462772790395       7.092071363037940E-002   1.76113580909606     
  0.440214721488573      -0.316976424882263       0.732568410526283     
 -6.855868675314047E-002  6.830749756248750E-002  0.466826186927539     
  3.271340565430465E-002  5.369568869551870E-002 -0.112396558988451     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.02822572512316       -1.50965620572834      -0.147084168475661     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.02306503294240       0.539393609205650       0.688874765076160     
**************************************************
     Configuration num.    199
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.33816333297683        7.23120127640498        7.69407010403855     
   6.63468943779529        7.97509297078411        7.50657257691931     
   7.84104084315091        7.53153605957260        8.68665076247505     
   6.81155722471413        6.36230947968140        7.98690463415748     
   8.42357379873850        6.91567778650550        6.31666496460787     
   5.36453625240929        5.98559608930996        10.4471731206383     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8490292768538     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.83649660554751      -7.383349568669900E-002   2.25946694445893     
  -1.22930938263886        1.54447620130909      -0.889781109261145     
  4.099410424893740E-003 -0.312383079803738       -1.53331569523820     
 -0.692881731312016       -1.40166144611454       9.416534584708885E-002
  1.623183135132305E-002  0.196176303505003       0.181567463687737     
  6.510830202593146E-002  4.943107224016957E-002 -0.110600694296763     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.558603365967117        1.41469280861048       -2.11548239066807     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.367920068855073       -1.03046812263078       0.223945662818179     
**************************************************
     Configuration num.    200
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.29257161634188        7.23122310062635        7.76636494212937     
   6.64826338589092        8.12966237712793        7.39681780241935     
   7.88507767118588        7.55822538668997        8.61658409057460     
   6.65975137428424        6.28998698331669        7.75855268751222     
   8.39833101920545        6.93767173064957        6.26740149628718     
   5.41319559278064        5.95437666799858        10.5064833234759     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7723878137233     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.67554805573266       0.620544663247716       -2.52476873230630     
  0.834175033072005       -1.44244166140283       0.780294673154889     
  6.874910319106892E-002 -0.602075535432399       0.247406047869309     
  0.793384538345162        1.14906590645088       0.933314615910157     
 -7.045136717894618E-002  0.221918247556473       0.680273970999535     
  5.100324983122063E-002  5.407892985849256E-002 -0.118291471764231     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.53326110053209       -3.02916559155173       -1.67388500541341     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -1.936023716737467E-002 -0.139419117115141       5.500682390674901E-002
**************************************************
     Configuration num.    201
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.31590100010703        7.16987294628986        7.66664102762137     
   6.73119555781721        8.17040553547156        7.64433668060633     
   8.02197005913749        7.34997972806115        8.55906766317320     
   6.59626455467852        6.41328707730573        7.93838183915930     
   8.31867480479047        6.97838097601340        6.22421577216137     
   5.47171897078630        5.93819239718201        10.5521593623806     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8429375000549     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.372559130691889        3.03663984007047        2.15449622886121     
  0.737648413389347       -1.34006194103618      -0.427343163157660     
 -0.882091405775280      -0.621241899967392       -1.09938055134293     
 -0.121095318944332      -0.876583844974766      -0.183275759716613     
 -0.151213612506745      -0.244706911484899      -0.305462932813721     
  4.453294002673377E-002  4.440860683938110E-002 -0.138080912815024     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.57875361018530       -1.26572049301106       -1.24007959186249     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.586224540327984      -0.234974590960433      -0.397207698216408     
**************************************************
     Configuration num.    202
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.31132024138416        7.23976444364731        7.76720102405179     
   6.80609084737180        8.10899183935021        7.63645964490911     
   8.11609220433941        7.54286994153521        8.41386597776360     
   6.65546139490083        6.33768537666858        7.94386473634408     
   8.27457288306026        6.93309627200346        6.22035309405392     
   5.49806151159201        5.95507072585258        10.5344430867928     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7119673882783     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.40317303278208       -2.85379816702461      -0.636304077114733     
  -2.20810093234159        2.57711885374720      -0.819938412072174     
  0.185946916880995      -0.802789420859742        1.14732542180745     
  0.887304988313247       0.982411755758848       0.507970254183218     
 -0.300108790577040       5.927269275656001E-002 -7.434037659940732E-002
  2.995745647526889E-002  3.805739193692396E-002 -0.126517999137472     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.179591999322943       0.395793613990490       0.308461876608741     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.39658916911304      -0.586876735783870        1.08228523833822     
**************************************************
     Configuration num.    203
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.35820610730478        7.22614723535902        7.80244122932416     
   6.79039787177255        8.27865122781202        7.69785558856628     
   8.13316690406133        7.46554715273773        8.44259424487858     
   6.64760448284134        6.45336748638539        7.99013528979831     
   8.22933023456659        6.94564194711378        6.22405877997841     
   5.52796778314262        5.92953602754555        10.5072568943327     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7202331247947     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.80138969328548        3.31295610238674       -2.47019854161849     
  0.820629365861805       -2.19376448316681      -2.710480233688490E-004
   1.43245167443380      -0.297071538429034        1.99530010802138     
 -0.273800146947834      -0.786275219226687       0.648422725562441     
 -0.209713116229728      -7.253264141037682E-002 -6.005089048867307E-002
  3.172163246274338E-002  3.928094919522222E-002 -0.112690536756126     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  5.895948678607572E-002  -2.20660148770520       0.753582760043352     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.31551159272460       0.127804876575657        1.15225392657911     
**************************************************
     Configuration num.    204
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.36469510869296        7.31190889623023        7.73575541770037     
   6.85260474311914        8.25857699897477        7.65629781045342     
   8.23455608723043        7.39697475951208        8.64163211279719     
   6.63928359659304        6.56926598219169        8.18376533731796     
   8.17668464688311        6.94909711215531        6.23704118888439     
   5.56527574353150        5.89471993592646        10.4871561279235     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6663793434075     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.64834101227590      -0.280730055036969        3.93753962845507     
 -0.123418071317804       0.576642346098718      -7.945965660454002E-002
  -2.23023932569951      -4.738512349462183E-002  -2.33181418708911     
  0.550041907992691       0.103818372651127      -0.702245420481918     
  0.120069865155393      -0.391840876005849      -0.696854797546588     
  3.222817187394438E-002  4.028307164792913E-002 -0.126860149127013     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.53191141491273      -2.417067420007018E-002  -1.91733725578413     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.747472160274354       0.629176799918881       -1.66709353328781     
**************************************************
     Configuration num.    205
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.45280027827647        7.41158049407092        7.85559867454941     
   7.01154358139839        8.34178316844477        7.72116585479880     
   8.24162655134430        7.27952636024494        8.42721128264618     
   6.66922619299310        6.73119073896661        8.31077170939891     
   8.10145655897842        6.95397188102137        6.24693842973985     
   5.59407371583957        5.84527339196104        10.4385654586744     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6325362510897     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.63250046056047       -2.13979438349079       -2.04119092856649     
 -0.418685066537253        2.10931391297572       0.162876933804832     
   3.85283196326560       0.254307116509249        3.22959309970075     
  0.377254531593690       6.571637582292943E-002 -0.739617958279988     
 -0.216813497830299      -0.346713993503612      -0.507661790019219     
  3.884301360219390E-002  5.659184040564731E-002 -0.104360212353468     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.98123224060104        1.23348661112382        1.53335528424507     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.03095609527525       0.577531715284806        2.69420454339315     
**************************************************
     Configuration num.    206
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.40482533954523        7.39918513649144        7.79568668939665     
   7.15571012689992        8.54550119897499        7.88261606024880     
   8.33584514718476        7.35987875203785        8.63648165471411     
   6.59603139980971        6.81378228786588        8.26810876181820     
   8.13411122483763        6.93198030611107        6.26891442619061     
   5.56369406040614        5.84043775129635        10.4091269051441     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5303989615122     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.50942018606975        2.49398650140923        3.76350753080953     
  0.169020965265974       -1.87610419081571      -0.766673677460892     
  -2.31688525535412      -0.174538449114842       -1.98901619642495     
 -4.234192097887074E-002 -0.406350207084910      -0.495685013213159     
 -0.341163760894745      -0.102163117312827      -0.399572772792098     
  2.206651593407373E-002  6.551393075299702E-002 -0.112456025301876     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.73249602135626       -2.32156573792631       -1.86088835059032     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.395018009234273      -0.133075938821921       -1.22638058427459     
**************************************************
     Configuration num.    207
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.40624742963878        7.45374818847717        7.94588723226451     
   7.26143915289991        8.64686810394588        7.81821566284053     
   8.22147060142519        7.27178137237037        8.75885614453186     
   6.57167732199586        6.81611700517348        7.96873002308102     
   8.18521132834570        6.91353255351219        6.25340396336120     
   5.51490456724435        5.83907985852718        10.3941788797947     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5806229978036     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.22610708894727        2.77891096342230      -0.621888649477341     
 -8.179465198919895E-002  -2.79147369234191       0.338308299938523     
  -1.55349950831690       4.507158423679289E-002  -1.35943730434178     
  -1.39229179312801      -0.563071781831125       0.685288122447287     
 -0.242786262738961       0.461654752302536        1.05432488888015     
  4.478588086143825E-002  7.010367796824213E-002 -9.705338075175546E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.813155278845999       -3.62528764042416       -3.23830087246908     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.03860165722755      -0.193991607372327      -0.640335525966484     
**************************************************
     Configuration num.    208
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.42897082253224        7.49368801029354        7.95533063663182     
   7.22140855952527        8.54810249933290        7.77027176563993     
   8.26271576201029        7.14016839116914        8.84199500170829     
   6.53366144748179        6.84639357329745        7.85252564909193     
   8.20193715168665        6.91486226776724        6.26274168215788     
   5.49359445625123        5.84115151660266        10.3884968040235     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3629326026512     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.07950367992208       -2.40231610976551       0.102911362650845     
  0.211138966102636       0.130654249316358       0.475647618352588     
  -2.69291899763954        1.22022555009394       -2.45624460536723     
  0.356729413033210       0.444669286810801        1.10835853930405     
  4.753429128687668E-003  0.541152871698170       0.846996079395972     
  4.098360693207910E-002  6.759987612856418E-002 -7.944269167008526E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.94595531139102       -1.47648780169257       -4.02825286286305     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.805804306974181       0.259525137399343       -2.12770120261947     
**************************************************
     Configuration num.    209
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.53333761049106        7.41452900052321        7.93359190779297     
   7.14728611529931        8.55160030237332        7.79484925895407     
   8.23502072135674        7.08456768292632        8.51411820241046     
   6.58036024670114        6.96379877743886        7.94728989820008     
   8.21763477146589        6.92947382090942        6.29684275574618     
   5.44720286323438        5.84783215226070        10.3794065628813     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.2209221230846     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -4.55403552685684        4.44855181702892       -5.60029289555201     
   1.81396418425293       -2.04360914411331       0.866652518303154     
   3.65786874467890       -1.23784693006704        4.24264709956397     
 -0.967587897126402       -1.40375823008077       0.755846963641097     
  1.346266201793196E-002  0.171311707828024      -0.184858996167165     
  3.711981469354920E-002  6.813604921390409E-002 -8.156296498561881E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.00096310640489       -1.91435614761218        1.89860152631888     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.12143589454685      -0.499075270392764        1.82329960394638     
**************************************************
     Configuration num.    210
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.51197267341959        7.38328345221602        7.76341556469201     
   7.25713064160927        8.46049151153882        7.94109977171871     
   8.36049550007811        7.04415457187287        8.62274889219935     
   6.54832852745094        6.82262295783731        8.24796148495485     
   8.22529462610390        6.93264626843931        6.32666789073540     
   5.42957915509517        5.87832070507454        10.3602245240775     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.2510738152996     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.536582414856635      -0.883812265590438        6.60912451133294     
  0.572579253373191      -0.449699066085282      -0.640081466138593     
  -2.21473243845101        1.21930077150582       -1.75640250078263     
   1.71337626529427       0.507531054730940       -1.48310031940414     
  0.420958155475509      -0.473116750468916       -2.58159907023642     
  4.581011728819630E-002  7.938582558875389E-002 -0.148706850569110     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.65374148547636       -1.51499155599281       0.586310097326915     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.129637753459858        1.96599364567568       -1.31712883427784     
**************************************************
     Configuration num.    211
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.50460347417212        7.33064638823332        7.77842321608388     
   7.32163382914562        8.46590850193593        8.03713165097583     
   8.18685555499969        7.10496744245510        8.56528717295635     
   6.58678516817579        6.70391915642108        8.32217965551248     
   8.22079028274074        6.91413192648072        6.33248647013967     
   5.44256097011413        5.91910807320318        10.3397775100532     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3130083583858     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.11042056784390        1.28428258128555        4.82216227693392     
  3.876771386519860E-002  -1.66430193356440       -1.26976541450904     
   1.19777553601915      -0.315319910500858       0.805735878574938     
   1.26816457721304        1.08186403569539       -1.85896909961921     
  0.523795385424686      -0.448527497878849       -2.34487293595625     
  8.466651639992666E-002  6.182734177952074E-002 -0.154916082997041     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.620262386879888       -2.72719998132591        1.78173875453908     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.25602991263941       0.691442642347608        1.03873167096341     
**************************************************
     Configuration num.    212
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.49498039724899        7.30660405073984        7.80054894410933     
   7.35035031492092        8.43542923731382        8.05207938979043     
   8.12161812561041        7.13275485623249        8.54545474860359     
   6.63376848308060        6.68077309295703        8.31340379668341     
   8.21884508096748        6.90695223768146        6.33247673147647     
   5.44688102487730        5.93661936323677        10.3334472919789     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.2254833262016     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -4.33189435951576        2.06952557670945        1.50278227815390     
 -0.362632367089703       -1.36844052715270       -1.28032335843205     
   3.77001575462851       -1.18532036661927        3.32194848929456     
  0.451287164853933       0.818159909475930       -1.62660557559018     
  0.393505864131409      -0.375860704561421       -1.80109068550275     
  7.971410308860519E-002  4.295266761742313E-002 -0.115385733663086     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.48213017895834       -2.15318950687244        3.03759650104695     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.48667143726471      -0.104334556969487        2.38876702364154     
**************************************************
     Configuration num.    213
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.47223035698677        7.28874607281758        7.82757380654996     
   7.37620500011187        8.39484208563028        8.06184138104923     
   8.10178268748506        7.14605129219913        8.56537132205142     
   6.68629415770601        6.66748463423185        8.28380563070442     
   8.21724921357375        6.89911480121917        6.33013820182430     
   5.45123028319750        5.95394061478242        10.3266233581172     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.2986039068205     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.67508957014174        2.28086339979480      -0.389175155904793     
 -0.805307590127314      -0.690833529018969       -1.17824050280952     
   4.28935680286242       -1.36306027098351        3.64156353071180     
  -1.01987255061803      -1.495750460263615E-002 -0.927956670222378     
  0.148873376994004      -0.236144978931343       -1.07295091656078     
  6.376770521953211E-002  2.557815821124115E-002 -6.881230129774041E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.77185444934513       -1.01167980325601        2.79329668915636     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.932011600723410      -0.667438485591407        2.27832989066451     
**************************************************
     Configuration num.    214
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.57640516140675        7.26241056436765        8.00005576353032     
   7.32051401198123        8.37891284852921        8.13704588901146     
   8.04663385882569        7.17838566587734        8.88889491226887     
   6.62800077940989        6.58680777632484        8.00449210280879     
   8.21873069900663        6.86844551957028        6.28700199804048     
   5.42876766808224        5.99897062629851        10.3012202423472     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3104768833020     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -4.64015505486598       0.944782407825283       -3.19608755705160     
 -0.174011470516686       -1.21905380082123       -1.21193216788006     
   2.96645289894609       -1.68390838839539        2.55495565361837     
   1.37177653849108        1.41609340615561       0.531804059237013     
  0.451036905486081       0.507313630576964        1.34584686676900     
  2.499351533027111E-002  3.546677109867868E-002 -2.482960700494408E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.125234638375419       -2.77443165225120      -0.627236822544322     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.44955183687854       -2.23465832878588        1.78875757142093     
**************************************************
     Configuration num.    215
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.57303462077280        7.30785241011766        8.05367628692369     
   7.28014660647798        8.31952039962020        8.08549868756113     
   8.34512389178301        7.07553447293163        9.00799576247556     
   6.67083621954971        6.80806914349439        7.98805762479360     
   8.25092867632572        6.87382585814941        6.27528696063519     
   5.37224479190473        5.97320117578955        10.2904437101053     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3084043471761     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.54741921735456      -0.770352533224003       0.930094893972972     
  0.226615152551294        1.79299490832506      -0.279394577900784     
  -2.08642632534693       0.145326734338219       -2.88589614586244     
  -1.66341689187781       -1.88228840377001       0.732596851738187     
 -6.160790453567478E-002  0.629507323209620        1.55087747469025     
  3.721257311248077E-002  8.335664904499757E-002 -4.671516208558008E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.759970694248682        1.58174292562395       -5.60034034225321     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.39330883998359      -0.551904724615197       -1.49477137421938     
**************************************************
     Configuration num.    216
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.57213077312295        7.36154460743350        8.06535801291047     
   7.59724919846145        8.40655796659382        7.94814858286853     
   8.49461815339468        6.78795020940066        8.57543514051885     
   6.65894218470473        6.87812610856735        8.39634203251480     
   8.28401873216321        6.89952749991885        6.29301407279010     
   5.30098441642919        5.94035125919126        10.2824356554620     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4807743765773     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.67315270014292       -3.24029517391262      -0.418769539204335     
  9.038606659564040E-002   1.42388761713379       0.532916753015754     
  -2.10754767759076        1.95630745509156      -0.299847323158903     
 -0.726539759366028      -0.327456939196930      -0.285501438743303     
  -1.00732483084549       0.102065981906627       0.582693742043686     
  7.688626481583513E-002  8.556889473069895E-002 -0.110938444228319     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.47261997093655      -0.228403846519176       -1.80535621156211     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.84842365862423       0.689884319933527       0.643623115989028     
**************************************************
     Configuration num.    217
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.58529112201891        7.31607194700361        7.98488523006977     
   7.96126053554164        8.42858440782448        8.08016161745447     
   8.48074852417679        6.91161384227732        8.49146251344033     
   6.68077303636917        6.85032730276429        8.57257328329922     
   8.25745177393109        6.89403136043091        6.30171264171401     
   5.29161685207733        5.95127707513848        10.2820225241547     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.2945923034003     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.79586511188560        1.17250981283620        1.13258554663615     
  -1.85975197128122       -1.46733329149704      -0.143174573721269     
 -0.438467927242876      -0.401264780030749       0.585527260828585     
  0.448831828719895       0.682952879874117       -1.37952918151277     
  -1.10698561899988      -9.817583498069131E-002 -1.336430863260264E-002
  0.160211291286300       0.110704889358389      -0.181995866287946     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.87634572385762       -2.27249750566889       -1.18313352997483     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.69989856792916       0.464870598421849        1.98405919021800     
**************************************************
     Configuration num.    218
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.56189600685589        7.34251927849366        7.82054279189950     
   7.21635112856979        8.28851153673769        8.17684991048908     
   8.21607027892107        6.77887950831568        8.59794875658492     
   6.61717440308164        6.78834768005239        7.57151690023022     
   8.50463850786150        7.16428866786793        6.30877918232157     
   5.14316809757795        5.70038911824314        10.3981490156046     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7042900627896     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.119562888111123E-003  -3.18400685010127       0.692963773744138     
  0.459560721186708        1.31832557606188      -0.137438078451338     
  -1.50545903319419       0.952070359447555      -0.924604686156986     
  0.731547980752771       3.748187228850158E-002  0.768723550975996     
  0.235766177533978       0.810123369486622      -0.305090281279157     
  6.906464454177139E-002  6.605938917371453E-002 -9.276876150934793E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.09593883357291      -0.141009055861228       -1.06714922864254     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.664656877834414       0.150727046923767       -1.21685402411523     
**************************************************
     Configuration num.    219
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.58753597271679        7.35190962719406        7.86858165702795     
   7.17075114680923        8.32156601479073        8.18603642949209     
   8.21387747170736        6.84936216541190        8.53789106461910     
   6.67103081723195        6.71418912420834        7.44520535031846     
   8.52043629976972        7.18331714118096        6.32215833023768     
   5.11817073143107        5.67569333282235        10.3834879834916     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4550408776799     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.34221939859315       -1.47542277492398       -2.80160500526335     
  0.700724237471988       9.198610328168938E-002 -0.390961589047497     
  0.407240937819932      -0.761513116406246        1.58418469429125     
   1.53916848237647        1.07419935907279        2.08281579511724     
  0.624706668273993        1.00523424891231      -0.391007597394401     
  7.270039696795491E-002  6.221173944283261E-002 -8.181529559248321E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.41911109810005      -0.992208862197794       2.424896068037195E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.670809688043309       -2.12060338270736      -0.827932561398552     
**************************************************
     Configuration num.    220
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.53267963760739        7.26724925433543        7.78890326419144     
   6.85730692904748        8.21353982155608        7.87744711025365     
   8.55077791258335        7.12066368613471        8.50586713969258     
   7.01274473311900        6.30155262377545        7.93835241561960     
   8.43183708474499        7.26756993459694        6.25155488314887     
   5.19445417695802        5.64122304743783        10.4681781288274     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3862002883322     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.27815215172438      -0.109385098963248        2.11312461124139     
   1.35313535142933       -1.65214487411070       0.188671481239909     
  -3.18225131598813        1.08689204795239      -0.952207249517704     
 -0.331129636986083       0.537203137015428      -0.190883934745712     
 -0.203071111326870       9.620506439986817E-002  -1.03322033286162     
  8.464088407817730E-002  3.990828928036740E-002 -0.125739465723439     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.48631962886784       -2.64008854815157       0.168786992899356     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.76928460207283       0.646846143456895       -1.49651614570272     
**************************************************
     Configuration num.    221
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.50479916561134        7.22257030299804        7.78533072690129     
   7.01732650073762        8.21958602026416        7.68562279985516     
   8.23375614742286        7.39439716821143        8.78120583000369     
   6.80688045405077        6.30194606917651        8.05328333310771     
   8.45444227337479        7.25328762424916        6.23792632068769     
   5.21199994217586        5.64693399586859        10.4662247617816     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4566888880950     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.661768567951871       0.559570191860752        2.91487377995391     
 -0.502171473220220      -0.889491801361352       0.400598885938928     
  -1.47724647266399      -0.724567755392518       -2.63148282581050     
   1.19749986571894        1.68437167871007      -0.872843591609775     
  7.542468929474036E-004 -0.680668270556350       0.363874830276447     
  0.117692861837659       5.046218284942727E-002 -0.174189558163342     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.22691399931633       -2.96311069648541       -3.97611565427899     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.88461554647700       0.956047630101449      -0.677544769800201     
**************************************************
     Configuration num.    222
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.35146477453577        7.32211110425018        7.86679911079620     
   6.55576638406528        8.01471740560297        7.69439885052004     
   8.23245610127395        7.50767406562694        8.59688490198701     
   6.97984239049448        6.23210782902056        7.83363236876192     
   8.47793950953972        7.18149195680463        6.23051011461891     
   5.26498125649583        5.69866663080149        10.4794816799518     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5243234467225     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.71073329453225       -3.02053044330746      -0.645054615749302     
 -0.244249066868516       0.806916545659249       3.558262061607562E-002
  -2.08817955784181      -9.696654908179925E-002 -0.769572331562361     
  0.371201743778212        1.72412266745045       0.768335641298621     
 -0.849112584976201       0.496640669010397       0.768002976189202     
  9.706199296148947E-002  8.766876398447133E-002 -0.155594146959686     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.16727767279059       -1.96931848195754       -2.42457349149236     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.919827495631800      -0.750488628224172       0.216291217038176     
**************************************************
     Configuration num.    223
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.36904333263574        7.26474550008544        7.84475184163996     
   6.43674568309273        8.03538847975076        7.71142000653642     
   8.12637154915640        7.66840720088044        8.48250864626040     
   7.09396769237765        6.26504717758768        7.83957733338690     
   8.49395831026747        7.15045010401739        6.21618654829990     
   5.25239809710399        5.73100562622032        10.5090096057070     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4082967966722     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.907202180296898        3.29974899947733       -2.50321609540949     
   2.26250372526787       -1.88981459993268       5.158015290333254E-002
  0.139570275085675      -0.169168033891521       0.977747766275273     
 -0.715886762159695       -1.79784898634850       0.925189383896124     
 -0.887079116154253       0.468232568127189       0.707645875024505     
  0.107095009003963       9.043366107196633E-002 -0.157618650631155     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.25347393141022      -0.480799189657269       -1.24047118050610     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.25262795809146      -0.308227826835944        1.47481976404742     
**************************************************
     Configuration num.    224
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.52477140402841        7.24244583253418        7.64857374796411     
   6.48060058452915        7.88235190331146        7.56088976209251     
   7.94696597165581        7.88777292057158        8.42713526873764     
   7.21627507021285        6.40477908202253        8.23577064107612     
   8.49912494355200        7.11644677798374        6.22914337385687     
   5.19559352145041        5.75512708510304        10.5464131453087     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4729258547088     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.23671700687196        3.30817462296118        1.55060627995483     
   2.13776708477911       -1.61756409054558      -0.697629075473157     
  0.925867346092053       0.109062415103428      -0.175745921741702     
 -6.350635056540194E-002  -1.60768853262993      -0.203420800215883     
  0.126243341693889      -0.251050603782966      -0.349057975071239     
  0.110101269306128       6.037394548929624E-002 -0.122960896911642     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.26833545028943      -0.242473289614972      -0.426358195210216     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.68515805874592      -0.144998746516087       0.622676471940541     
**************************************************
     Configuration num.    225
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.51056446346690        7.31753771472425        7.65933053747889     
   6.76225432150504        7.96328853908429        7.55869898891561     
   8.09938060647147        7.95316753727524        8.37196486031470     
   7.34273113952183        6.30396227956661        8.27479342033884     
   8.49194538984060        7.08115379373913        6.22162529316731     
   5.16015513704042        5.76112855813430        10.5518387488638     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3974922508719     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.90343449507801       -3.35004582445063        3.63004242224632     
  -4.10851763228125        1.89545949217975       -1.25490378730661     
  0.364894762217296      -0.636858589899443      -0.240416757287578     
 -0.288558691667180        2.10521267311445       -1.53046612737875     
  1.885814539626431E-002 -5.397080833928575E-002 -0.494754610935746     
  0.109446031831051       4.010473769990867E-002 -0.106200655099073     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.37852858657437       -1.80787312052579      -0.900174653919041     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.11711937583394       0.801865322286107       0.764209267988767     
**************************************************
     Configuration num.    226
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.33360116000341        6.93758437735737        7.86874571489187     
   6.26506687793259        7.18762861547759        7.66020092727717     
   7.53954163739206        7.41772756068956        8.84648042216475     
   7.33693190968176        5.90182196414329        8.12555146066184     
   8.53377518709162        7.51442217037332        6.47109097492981     
   5.26821344983301        5.60155606568371        10.1953126683336     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8067325660343     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.721806057125857        1.45352176204984       0.359296892179634     
  0.768869374197236       6.199130923075141E-002 -0.495143641723404     
  0.467717230442400       0.339870009308032      -0.604825014501943     
  0.526603601412757       -1.26742987833672      -0.529114840117047     
  -1.17081580338848      -0.666958751768958        1.40909185523856     
  0.128201080522478       7.927072590192920E-002 -0.140142134974706     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.66498478803305       0.385805890537194       -3.11181094336882     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.917059852626058        1.06028729899131        2.23989531389647     
**************************************************
     Configuration num.    227
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.35339744916098        6.80996904692899        7.72970882390012     
   6.33569955823802        7.06073952255433        7.58082600671063     
   7.85915502256760        7.31782378490330        8.57154251897864     
   7.61156664287927        5.76362476388944        7.76661571539543     
   8.50348240540701        7.51994624103168        6.50258294267421     
   5.23553791783169        5.67015147548300        10.2712789637759     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8194975765457     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.71474453359483       0.638166994180295       0.912458754800411     
  -1.03785492817856       0.241254034842226      -0.234919651215010     
  -1.16774269614183      -0.488660175480586       0.409994325828838     
 -0.422917674842774      -0.531148861125314       3.909108497291069E-002
 -0.164000368936257       0.101357696681365      -0.999012134325652     
  7.761812719481613E-002  4.159004632562568E-002 -0.126992545253193     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.468691232531123      -0.166663971433281       0.779496036926017     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.576085711072585      -0.415362656991999      -0.369378560738249     
**************************************************
     Configuration num.    228
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.34841849555054        6.74436622835251        7.75968849898222     
   6.29304810484331        6.95454369941891        7.56188373107811     
   7.83820735796103        7.26955985111633        8.59957677897307     
   7.61830323953660        5.58281024241090        7.72871717058550     
   8.54019183104693        7.55502917780296        6.50167626701065     
   5.20532694862273        5.68566449079264        10.2644665128192     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6862569202560     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.25151734581193       -1.58867700905634      -0.117437030208068     
  0.213069829350016       0.120150675929795       3.397377927204312E-003
  -1.07158045902862      -0.693076199980886       0.278732783668158     
 -0.750857596451705        2.48699003803354       0.190394798011860     
 -0.744423722708715      -0.373511751952016      -0.197112880798027     
  0.101225337179548       4.780901941176344E-002 -0.160093204957339     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.34219911024175       -3.80559755052725      -0.324617910572645     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.345642153193217      -4.826819578456645E-002  0.302194178739991     
**************************************************
     Configuration num.    229
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.52436192285041        6.08455684909099        7.69004352822885     
   6.71798228346796        6.41460564649163        8.36152184113192     
   8.45667035059307        5.78772058499771        8.23652247492319     
   7.34127964781333        5.45853454616476        6.82102541161021     
   8.29514744496591        7.39771351303425        6.79270368423225     
   5.32591424379749        6.24811172412215        10.0368985941629     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7372697912213     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.02514045770518      -0.202036080494417      -1.744552322499855E-002
 -0.330425047198292      -0.171137117193062      -1.258521228874003E-002
  -1.18277411324544      -0.714595280382685       0.134165652878095     
 -0.714442782350194      -0.941680742145596       0.548666445708963     
  0.377918697581174        2.01617559846349      -0.830591490924535     
 -0.175471656906553       1.312905123464031E-002  0.176716807579337     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.476906646392409        2.61948862524635       0.267822026197453     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.06484782899411       -1.33674460276164      -0.892024270794408     
**************************************************
     Configuration num.    230
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.58457589366783        6.12582640755519        7.68202326678987     
   6.70780941433063        6.30471195826440        8.38395091353153     
   8.43919960877135        5.82108645377251        8.24556469294531     
   7.55543889247349        5.25558070874832        6.92346363312146     
   8.26647247976474        7.40788215967239        6.77847955675660     
   5.31840674476175        6.24761098440001        10.0425085796574     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6937816943509     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.987224483365818E-002  -2.74503933406975      -0.495425274082328     
  0.252292210573954       3.771751440485521E-002 -0.732752441833792     
  0.521558270920378      -0.456725728500808        1.27281660595185     
 -0.919389585230999       0.940756237933060        1.04397921046374     
  0.310626014159334        2.22888891557975       -1.20385967351992     
 -0.116828194587915      -5.857875499249971E-003  0.114955992385309     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.211817277913903        1.51609105840062       0.303688572841083     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.987969662681613       -2.72697383955267       0.581663540665438     
**************************************************
     Configuration num.    231
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.84427086473534        5.89120683252736        7.61812233746398     
   6.96785168545852        5.99510971498389        8.34730876995699     
   8.87998066998872        5.55951741891690        7.87787749416466     
   7.58816496428526        5.36534273462829        6.66837937864350     
   8.13157958479625        7.51558993044726        6.85672081795093     
   5.30324620250453        6.25843319620568        10.0417150620287     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8407835428766     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.095865650621943E-002  0.164461420189628       -1.40278724737110     
   1.03579811317710      -0.341164153052163      -0.155770146339839     
 -0.945890012492947       2.787908103065556E-002  0.623855686632674     
 -0.259094840640456      -0.401806935921472       0.865108185682601     
  9.058652781484142E-002  0.607465507902147       0.170062417092948     
  6.890564721742366E-002 -5.558280485999838E-002 -9.968584872442757E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.28248521149307       0.531405453385265       -1.48081400083890     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.661644587016437      -0.391722422348117       0.815038914082825     
**************************************************
     Configuration num.    232
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.68822146448059        5.93260291505807        7.71772941323430     
   7.23779010218326        6.12969866727622        8.67643876278855     
   8.62696199735095        5.40720181550755        7.96276768084911     
   7.20272786403239        5.35174988714210        6.97000782837383     
   8.19627727947137        7.48521743623776        6.90778146677375     
   5.32259954483495        6.27743148085697        9.89635135070581     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8810954432574     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.44314084603556       0.315544547240773      -4.897218047509179E-002
  -1.28043485504312       0.296745284545635       0.244602243150286     
  0.174507734616992       2.887220845507867E-002 -0.226706914317545     
  -1.06579901057001      -0.411122718614964      -0.372502754682839     
 -0.121818724201421      -0.207952159228018       0.168730667916039     
 -0.150396965538227      -2.544533568461976E-002  0.237076940662063     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.964256186112818      -0.585043282300709       0.316081238574270     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  1.957275779131969E-002  0.677564508354545      -0.543531296532419     
**************************************************
     Configuration num.    233
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.69542035795248        5.92680306890367        7.78439793540791     
   7.21164810963544        6.13253243221911        8.74969659624070     
   8.74581059385778        5.48079499212826        8.03106435842565     
   7.12147722478996        5.43363792345962        6.93616143586151     
   8.21717004702378        7.46983705095806        6.90731256000869     
   5.29829849579323        6.28138030938597        9.86511969685890     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7384206497788     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.43856528823417      -0.358837561985867       -1.18387873856117     
 -0.835930306542015       0.227715820629307      -0.311157489011752     
  -1.74743215393533       5.041660177685060E-002 -0.685317654418483     
  0.505265115374894       4.803968378263224E-003   1.56077957108151     
 -0.174412196531774       9.313599081108165E-002  0.359055548932518     
 -0.185814309658884      -1.989326056897758E-002  0.258644115191638     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.69713493393603      -0.369117251762156       -1.87734973053567     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  8.760993958399821E-003  0.120811008264843       -1.71809780809697     
**************************************************
     Configuration num.    234
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.80273653252558        5.94853333769322        7.80114575179046     
   7.07177221975996        6.08742028809379        8.68334357742187     
   8.75271923943887        5.63650667711591        8.07397601335133     
   7.34238480499488        5.43819391218200        6.99481691173506     
   8.22494012717434        7.43009772294586        6.90849395344283     
   5.24672970804305        6.30401336015264        9.85528458276608     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7714936355596     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.74797859006454        1.34133633115538       0.603998599384879     
  0.560858665810164       0.223219489124514      -0.924696788933883     
   1.74866304376458       -1.43772271291967       0.723874967153822     
 -0.493331264983435       -1.47223184550886      -0.410615281804818     
  4.168029584079086E-002   1.38080992695753      -0.141425299753422     
 -0.107584714506775      -3.496711193380175E-002  0.149531564346619     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.16597242497010        2.48469030502089      -0.311764696602169     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.183653091026876      -0.275345936746690        1.04351510435088     
**************************************************
     Configuration num.    235
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.84299673711232        6.01741555540533        7.81037452910224     
   6.98960458410658        6.13948491118440        8.46545283365433     
   8.79884695044270        5.67289746436239        8.06165079369273     
   7.55038158813022        5.16101533777979        7.08718254350939     
   8.25362173465028        7.38424270639183        6.91684682960286     
   5.18985765426501        6.34250158617429        9.85546988816089     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5731849638489     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.13384245877425       -3.17972414504146       -2.01636059012463     
 -0.172953990912966       0.252398202740337        1.12223431766710     
   1.27891202845642      -0.807844905569841        1.93548453283200     
 -6.907296827917983E-002   1.13365954021236       0.564490809035125     
  0.173686499830835        2.62765141339557       -1.64324929191949     
 -7.644641271176271E-002 -2.470321361994758E-002  3.899960933903184E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.06083083064278        2.19574710823611        1.73850435414695     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.172832949876043       -3.00022960564263      -2.951572937310148E-002
**************************************************
     Configuration num.    236
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.12077839956571        5.89024031796688        7.80712449700085     
   7.08024177269858        5.89723734983227        8.18407109026846     
   8.96501190655827        6.04475422393706        8.50190430104090     
   8.23697540736526        5.18640406096342        7.03776910322988     
   8.21657475880002        7.34261785731459        6.87453281063481     
   5.05296664349762        6.41409591632942        9.88962271243516     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6775507504622     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.464501679587755       0.985346931159957       0.922877636862386     
  0.383393440306377      -0.336272244612084       0.813752702024468     
 -0.588850339802251      -0.982867840414965       0.244049490434753     
  0.508828569928200       -1.88814535571731      -0.523749271592668     
  7.627639827939983E-002   2.28883075275824       -1.36503379605041     
  8.537093019592588E-002 -6.613936186963586E-002 -9.242184856476787E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.50306381527278        3.59927856464119        1.36048057057261     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.272653473348154       -1.50189818604717      -0.481646838240896     
**************************************************
     Configuration num.    237
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.98224066070829        5.83495087553372        8.00159939403903     
   6.82138164772388        5.78434701465725        8.36507317707871     
   8.53716812125159        5.63605109190176        8.90307924282851     
   8.24837451250875        5.05470140652677        7.31142318246496     
   8.38057641377578        7.32696279524956        7.07232410430184     
   4.99304337954180        6.50376361083756        9.55352630180131     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7577326141100     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.62667865581827      -0.337784334821448       0.198523979207535     
   1.97641446498447       0.569450131353982      -0.913675283879228     
  0.798729938491535       0.700898447148564       0.558507469279981     
 -0.127744127257799      -0.729193244399838      -0.478105962680868     
 -1.597308690020572E-002 -9.085873942916378E-002  0.637953105646513     
 -7.095966905621000E-003 -0.110753765282710      -3.808435185771594E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.13754329826497      -0.363527075942062      -0.558339625704789     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.180435799671797        1.16506073368656        1.42575024215046     
**************************************************
     Configuration num.    238
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.90989418235126        5.77112226258040        7.97584169016887     
   6.77032658376824        5.96602542272803        8.23583457413501     
   8.54620526658463        5.82415108235221        8.82360377207245     
   8.24460630551369        4.98512031118417        7.39407365036572     
   8.42256985204786        7.33497574627008        7.14682271614342     
   4.97943433549304        6.49197251863426        9.49842143939086     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7573173853002     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.07984816333239        3.13924570335514       0.766934647782670     
   1.63779039789381      -0.812258692308916      -0.178625438842992     
  0.276864604302001      -0.194757921208623        1.38493359217548     
  0.191678041471754       -1.84446773393071       -1.64244579363451     
  3.233321691512004E-003 -0.244098891725917      -0.299476074268569     
 -3.127817074440271E-002 -4.427744735735333E-002 -3.280565816999925E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.82909401358638       0.246219700514740        1.62858151398327     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.142643476463976       0.773506223862670       0.474936813099288     
**************************************************
     Configuration num.    239
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.01242533050334        5.84197638850041        8.06703523915509     
   6.85596175553021        6.04326949650751        8.43384382964757     
   8.65650751268444        5.71104667294640        8.90072143569505     
   8.16037187498219        4.79714228865170        7.51653009072928     
   8.61920077072394        7.42040694451285        7.24221989357216     
   4.73861503833148        6.40147788903310        9.33848597760340     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5492982564845     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.21319677654638      -0.647429065652734      -0.649440925992883     
   2.15423050400016      -0.443627740003752      -0.802275055580468     
  0.653449484594893       0.278231838291578        1.21122177459498     
 -0.415701249259517        2.37128038165630       7.655532735601073E-002
 -0.339233401636527       -1.48849189232080       0.213705181026341     
  0.162274829946286      -6.873299719844213E-002 -4.914527605840633E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.00848345646284       -5.13949233016467      -7.082767728271103E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.296527291844260      -7.101388823989617E-002   1.90019135374390     
**************************************************
     Configuration num.    240
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.92360512984535        6.24091014762632        8.20761718536902     
   6.72183734589251        6.29266905956119        8.15426552909782     
   8.19334741386703        5.86562446148063        9.12072798442189     
   8.20908677184726        5.48233870069101        7.29638040523392     
   8.70941868695143        7.62679310582341        7.60035008594142     
   4.72490766464969        5.96777345644104        8.95639827969102     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4064436400245     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.16483310312866       -2.42995902978810       -5.44867735670119     
   1.96929332357988       0.176179824422871       0.418383622153033     
   1.17179893092926      -0.665139732888890        2.52059676850274     
 -0.754827772621081       0.846100648585467        2.44787815289679     
  0.946848481368478        2.11320497077358       5.986801028607435E-002
 -0.167690993328407      -3.681838481377180E-002  9.085428604950604E-004
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.23192702933114        1.88705849296097      -0.500206763738772     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.47194210366745       -2.48097048160694       0.874491362391109     
**************************************************
     Configuration num.    241
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.90851613203751        6.10645786636708        8.15857195414837     
   6.71524622810653        6.29441891746572        8.33980101990406     
   8.36551576892353        5.86604321239446        9.06013622250909     
   8.12570205788384        5.20734976018982        7.44141345947200     
   8.72920806220417        7.65352747298746        7.54048791313529     
   4.70327518395449        6.00967551906440        9.01003113263132     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7614182755979     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.24937833731886      -0.169419811972310       -2.50402902547845     
   2.09195836788122      -0.430358284240600      -0.449927271711094     
  0.979144652376467      -0.252058658742795        1.97466324892291     
 -0.432681083720205        1.69538597077980       0.786410199654142     
 -0.326257368597965      -0.840462851992649       0.171505438785926     
 -6.305024234672212E-002 -2.778613446346375E-003  2.178793503837756E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.35793389483815       -3.13028444999218       0.458274087222815     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  2.914757278958034E-002 -0.910654867786736        1.58706264947438     
**************************************************
     Configuration num.    242
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.25425326820380        6.60910445752608        8.75126996793129     
   7.79515710441466        7.46682196085989        9.35186814793304     
   9.25245516841340        6.12489240022689        9.06738121991099     
   7.35718304154336        6.06411606496766        8.83960351110698     
   8.62095121401082        7.17550620250429        7.11095861501341     
   4.59299925577163        6.12379687093914        9.03419551453329     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5878702547730     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.47865686175123        1.45895333207006        1.14289472080557     
   1.59700300299317      -0.295892096870315      -0.331131445778622     
  -1.79689241488890       0.722969631721384       0.275685374441049     
  -1.17089426103729       -1.98761833372981      -0.713047000051232     
 -0.267383743348755       0.101460680036116      -0.424216735773226     
  0.161738243143839       3.023544247813494E-004  5.073079847673925E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.41113914708075      -2.830171511873361E-002  9.695363850875232E-003
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.42135792637936      -0.269374463240625       0.721879016392989     
**************************************************
     Configuration num.    243
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.15327175436581        6.55262384197559        8.83658997022523     
   8.06078641335651        7.28582022519755        9.62531282125676     
   9.09467497259251        6.03517514802026        8.83749039727573     
   7.08330252514565        6.01508011145377        8.87319447321577     
   8.43752149431110        7.25242745389382        7.01218718086864     
   4.82468957887693        6.09306785991081        9.09753375583277     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5246843257326     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.84222998817053      -0.605593067953766       -1.73375511609459     
  0.332903014837289        1.03324953117104      -0.149267753430123     
  0.228625652887692      -0.803986072136683       0.581226611574159     
   1.78352782923940       0.569457970599461      -0.488271247443662     
 -0.559554415808802      -0.113441964149261        1.71672067911503     
  5.836623621339419E-002 -8.149127163153003E-002  7.370101669231248E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.30822198791328       0.239186555179611       -3.50939469088742     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.15924690800333       0.951846407668952        1.27621259020115     
**************************************************
     Configuration num.    244
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.11032483989516        6.45279328734776        8.61640263150399     
   7.90258575229568        7.36292138965646        9.25546775370883     
   9.17770188033657        6.10648050126981        8.80682595479192     
   7.21173327086991        5.84156342827639        8.90328774620329     
   8.41391734223852        7.21882589595108        7.01775056500608     
   4.85833701113693        6.16261546721585        9.19791116193913     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5960017211398     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.47468814598813        1.53160467769501        1.63779120280648     
  0.450171868549006      -0.748130467948003      -0.260207391453122     
  -1.44367980939803      -0.227119047338554       0.460514169457361     
  0.266183492554457      -0.165191395856757       -1.30511169984251     
 -0.727968768814090      -0.313827582709057      -0.627147679872891     
 -1.917740295114342E-002 -7.670035241858636E-002  9.580697979114126E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.27911346735783       -1.18263166521803       9.569317151627604E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.167658091091787      -9.490168491879337E-002   1.16129474189921     
**************************************************
     Configuration num.    245
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.14752804151763        6.63121786543983        8.69482453194425     
   8.45681381081786        7.44227941477424        9.28832396636553     
   9.06799381558516        6.00612788383333        8.96847295871416     
   7.10436070819270        6.14327878495044        8.79844125473048     
   8.36832657899171        7.10812137330832        7.03665928890864     
   4.86279472646204        6.18911780949221        9.14484748298323     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6642515619815     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.896260126786521       -2.54539504539143       0.314594964042872     
 -0.809986763284349        1.80155342042890        1.08602220985183     
  -1.25692977187215      -0.392312541050665      -0.550051757033458     
   1.08282931685044       0.841936101551505       0.443999553823578     
  0.146015673340723       0.387560058502643       -1.32058570287416     
 -5.919693984372543E-002 -9.288383383246360E-002  2.785112699674607E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.53934335180987       0.875949307684977        2.06479146063334     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.283139522274209       0.331641424150796      -0.889462090874327     
**************************************************
     Configuration num.    246
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.11999963285223        6.62779039585057        8.68553408313384     
   8.31396877126811        7.57718061728152        9.28715709248949     
   8.83727892167291        5.85703624140547        8.96667643572568     
   7.21092813342584        6.07021272851383        8.81184170967721     
   8.39105233055019        7.07699022906076        7.04498246000884     
   4.87198788842757        6.22879369822707        9.13878861691830     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7402468686246     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.42555530634214       0.500748528500597        1.56170135159998     
 -0.759390939177032       -1.35017374130370      -0.259517093168779     
  0.901984005683336       7.619475866699552E-002  8.595888513978474E-002
  -1.55279979329021       0.648872784091322       0.141272647957637     
  0.164171638062644       0.232697511200983       -1.60048405674271     
 -0.181425751027063      -0.106104530244621       7.179477856954271E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.92261274692181       -1.95733881496158        1.88500008660872     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.375220018870977       -1.04855477402283      -0.680225476371066     
**************************************************
     Configuration num.    247
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.16666338574475        6.67157182231020        8.67057030234389     
   7.99362757203490        7.54400185397579        9.34703377095571     
   8.75387419776469        5.79495034555929        8.96409622743275     
   7.11388931733112        6.23166516301304        8.84442250028661     
   8.40436466423016        7.04050409152416        7.02813552376836     
   4.88524244278856        6.24484652858942        9.15309975051076     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6197239725120     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.70423724544203       -1.25365615196127        2.19612668645816     
   1.18881079139830      -0.311100069833390      -0.360973563981992     
  0.809137069678471       0.628512006408168       0.407197379165962     
  0.487868315762811       0.415033224806191      -0.784874961648559     
  0.347229330687717       0.581102918834828       -1.54683888116828     
 -0.129938979754059      -5.942578444022410E-002  9.011605128208598E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.130086067475807       -1.22701377995465        1.68292034435940     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.266044679894810      -0.865396415806337       0.457370872774591     
**************************************************
     Configuration num.    248
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.12320892939994        6.64259914064623        8.73128878567495     
   7.98527917876997        7.54431938008643        9.28709997737303     
   8.95780537214396        5.97593352817947        9.05250658007499     
   7.14063147620794        6.08278818875595        8.50457558751033     
   8.40008033243890        7.04220761598107        6.98618377738426     
   4.88543563011205        6.25021489300073        9.20082876138195     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7509899462118     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.953974620740937       -2.24426839611630       -1.82728116574580     
 -0.110630130154267       0.590322585404153       0.493379052448824     
 -0.460456816388795       0.512620665082246       1.734467599499124E-002
  0.923453135416378       0.659744028399377        1.65985312408535     
  0.750754120560219       0.550371575563217      -0.360608725098515     
 -0.150184271425433      -6.754417387512190E-002  1.660014647941540E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.934167284903736      -0.461991146635395       2.136606310547099E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  4.120636414530930E-002 -0.595709031522326       -1.64404052343596     
**************************************************
     Configuration num.    249
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.17021498728849        6.60774115916827        8.74418625884125     
   8.02331438768330        7.56476519065107        9.22085335807047     
   9.05252682950015        6.09697303724936        9.11225792909035     
   7.04766996158700        6.03711866913133        8.52034989340178     
   8.39214480860039        7.03808479547437        6.97431462008731     
   4.87407870433430        6.25803928503881        9.20754324468761     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4333712664168     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.22468736650977       -1.05955123728970       -2.20879307295239     
 -0.261023015654682       0.265053032578860       0.460980684659715     
  0.115912890069481      -0.492924261297369       8.613749335140579E-003
   2.63014124701676        1.18497094782207        1.94178708372532     
  0.759513174460170       0.196545032284968      -0.142040325732166     
 -2.200932157144583E-002 -9.300199865496969E-002 -6.248038930171710E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.77298780745459      -0.573466211965514      -0.461055715125642     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.36624977975428      -0.650558967589982       -1.85310944801319     
**************************************************
     Configuration num.    250
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.25482233608204        6.61234963199810        8.65233026195247     
   8.00697071771765        7.54098442033876        9.13506386511767     
   9.11909110684894        6.21426057677744        9.23951803257964     
   7.17944374912375        5.98854786077387        8.99738627754474     
   8.39354955642128        7.01672825681174        6.93314424369171     
   4.82860992663953        6.27403209567464        9.23595761720746     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4154073586451     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.79968543438871       -1.42218165360295        2.20836388292926     
 -4.894633035725366E-002  0.837990159484513       0.273559339029944     
  8.296784502416573E-003 -7.179115585453406E-002  -1.18166664891336     
   2.38949236686895        1.27171316478698       -1.48594158507646     
  0.337807575965158      -0.532149896488344       0.108790343938505     
  0.114699755565519      -8.358384772299708E-002  7.904203295951311E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.06631745591195      -0.687400275707540       -1.58639210880737     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.33760583515744        1.54158603287273       0.285679914514860     
**************************************************
     Configuration num.    251
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.27086582156205        6.61895704516264        8.65375472572626     
   7.98845048969320        7.60128938335718        9.15352214232250     
   9.11522783047804        6.23880915837663        9.26068293286442     
   7.11944449208837        5.98363152959066        9.02944198656361     
   8.39997558544589        7.00762345587202        6.92362117615153     
   4.82371973323368        6.27413418091124        9.23893269462233     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.1203106283729     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.94906422325706       0.166891221758927        2.80750790573895     
  0.402117269061741      -0.769510193346334      -0.550073331791748     
  0.292723337090057      -0.185987602464072       -1.08682253023068     
   2.68942898210526        1.45722631498106       -1.56585483949790     
  0.378426330809054      -0.562616860369092       0.318661732427029     
  0.187322788507811      -0.105640039487838       7.986164980775222E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.68158718094096       -2.16910778334369       -2.33084820676991     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.25972195859229       0.899531751078224       0.799310431301829     
**************************************************
     Configuration num.    252
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.16051400527895        6.61219734953231        8.74429357977034     
   8.01572362266491        7.62001194785975        9.09782439051292     
   9.14818880633763        6.27045221589933        9.14182815946834     
   7.20484027155467        6.29388024930115        8.94738026257937     
   8.43236407597426        6.97390163241896        6.90283632021737     
   4.81639388903942        6.27963124705204        9.25075866334374     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5513854258113     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.38893979295336        2.46808624658686       -1.45576271083455     
  0.410914957050360       0.951442201470830       0.357958934280109     
  -1.04909563651559      -0.455179685894385      -0.245312916466472     
  -2.56967595017251       -2.37563492576550       0.164339013205255     
 -0.222480558440203      -0.593522206641923        1.10315814540737     
  4.009287813359805E-002  2.812643323515652E-003  7.485363089405184E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.628337446600262       0.977808289757274       -2.27745024564419     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.36666870392346       0.715950153669471      -0.309903700303493     
**************************************************
     Configuration num.    253
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.08822827482878        6.86825235306590        8.69101775396370     
   8.16087262184434        7.90893563580520        9.20621244973220     
   8.75226450929302        6.08222450095306        9.05521956697394     
   7.19973314936174        6.36706080354170        8.70621711467137     
   8.44824811857531        6.87298688398404        6.94940481083052     
   4.84665181379266        6.27908473045549        9.24080335038305     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6005210239941     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.64659122287060        1.30945723814109       0.307260426425949     
 -0.186181529363571       -1.83103371734314      -0.944379970573482     
  0.735074899457994       0.467796969854764       0.662391961802121     
  -3.44279098085389      -0.464145213799119       0.610196685188781     
  0.367323532890682       0.591614120842101      -0.698399808225459     
 -0.118834714513392      -7.340584536679719E-002  6.230950986934106E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.30595716933432       -2.37319038496236       0.468750204804738     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.939132570267135       -1.70098872529747      -0.529552312908659     
**************************************************
     Configuration num.    254
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.07032835516594        6.87244222186877        8.67321340219527     
   8.13999460828596        7.84320495278534        9.12921929836138     
   8.62352602217723        6.18695585348735        9.31880001953964     
   6.98772100808731        6.47424360248786        8.59693008476336     
   8.44705265971189        6.86267522389671        6.96303531927004     
   4.88451220540976        6.27560700968442        9.22666363976685     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7924964049648     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.17415773188010       -1.38648024400554       0.214355260944787     
 -0.142458294169040       0.842012985676838      -9.960511203248411E-002
  0.545452478116985      -0.374022323452489      -0.433931741741330     
  0.902017705074570       0.843845048669365        1.07153515843566     
   1.08942592632923       0.158388535519308      -0.785963992937175     
 -0.219794594681854      -8.380869314696861E-002  3.331990767285154E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  1.389029110640567E-002  0.188773228282002       0.410821848512084     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.690584931006422      -0.217228048641445       -1.62029693042279     
**************************************************
     Configuration num.    255
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.01763482001225        6.77111595727177        8.70055805249243     
   8.03990257786191        7.86965359028452        8.98498281600196     
   8.62727902531215        6.23345749083163        9.45348475629689     
   7.02018618064836        6.56534462178721        8.62903539083424     
   8.44987416194382        6.88608236737801        6.97309375555880     
   4.90494751120296        6.27264597461838        9.20543274201855     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5900058820939     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.30077041269348        3.19009313157696       0.549056312562483     
  6.453636331211618E-002 -0.977767161745908       0.160993304027722     
  4.636757543909025E-002 -0.334863316137189      -0.944782064427372     
  -3.02433231611171       -1.29765211617009       0.577458465930036     
  0.962687591691050      -0.538656141910896      -0.432291686446367     
 -0.350381294471189      -4.375706483609274E-002  8.887785622815614E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.78700815102217       -1.14892642890284      -0.400646349593003     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.870247832969609       0.439659789303253       -1.43966363636758     
**************************************************
     Configuration num.    256
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.98668137134761        6.82986829555527        8.72639216643842     
   8.06162364039503        7.86886289885605        8.96435379211938     
   8.61188280393342        6.23988071729209        9.39075776024770     
   6.89506506031494        6.54015398935900        8.69257492837856     
   8.46116239128688        6.88034467894995        6.97340324755398     
   4.91419832536675        6.26013414839509        9.19804785173711     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8799719476756     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.01266674571734       0.163777105337595       -1.00757329826991     
 -2.088859314560682E-002  0.865374309671825       0.680013481384108     
  0.372921646042991      -0.441357477321472      -0.271973031937142     
  0.588266968762767      -5.221987058498737E-002  0.503211576223414     
  0.530958110406232      -0.451296332950669      -6.781703020703744E-004
 -0.460601818084340      -8.534057017908799E-002  9.662179119040698E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.785978448546590       0.562966045261798      -0.474638920722072     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.116417339227604       0.618999628027876      -0.840498181201853     
**************************************************
     Configuration num.    257
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.96945526086761        6.85758808737803        8.73055163621630     
   8.08151392127633        7.87004403309214        8.97224678715556     
   8.61203280856249        6.27359330061847        9.37131496751219     
   6.83122321873211        6.51648672122574        8.72937446430667     
   8.46800742148399        6.87133895542587        6.96849746784059     
   4.91689571700115        6.25879880718921        9.19940784953674     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8198653556017     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.85798523884607       -1.13176857243433       -1.34278071169536     
 -0.101687918138378        1.74213188300473       0.720026269832522     
  0.509096267221986      -0.645601768883318      -6.723804116091475E-002
   1.61917822978096       0.511108331557587       0.358062157339145     
  0.330782136802637      -0.361390531177095       0.232334747610388     
 -0.501432160521588      -0.114650407773768       9.898840279056535E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.203575869002844        1.32589803917926      -0.699987303666187     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.598011580112513       0.548570626506112      -0.462947256487283     
**************************************************
     Configuration num.    258
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.94983664798020        6.89185884585518        8.73699352703010     
   8.10571390432045        7.91001532870088        8.99731715346156     
   8.62431215044742        6.37125509695596        9.37405593671361     
   6.77258201224023        6.49162374484760        8.78958861331660     
   8.47617231941413        6.85476838093787        6.95919564492897     
   4.91725265936885        6.25421640656161        9.19907861149113     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6915466631799     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.22868978358855      -0.714079287355382       -1.36006934302846     
 -0.412872271072337        1.34975230441115       0.260479794216714     
  0.882029751803320       -1.20377862008874       0.255253678876072     
   2.16351015184804       0.962712818382437       0.105086697390492     
  0.104095993046365      -0.244406854571253       0.636088542256883     
 -0.509294887267891      -0.149535647039899       0.103325729257733     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.737412793632068        1.04385646405419       -1.26819791846387     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.31212291703277       7.658278608736727E-003  0.153638445648339     
**************************************************
     Configuration num.    259
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.95236549670868        6.91340723830860        8.74906191924796     
   8.11370429783044        7.95934631277176        9.01808359822811     
   8.64301376582011        6.41803397367669        9.37805543538148     
   6.72950744150179        6.48531587798985        8.80205188814610     
   8.47944324867969        6.84323916277201        6.95294867136115     
   4.91451126733539        6.25084635742824        9.19808667400148     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5558316483039     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.54122164243108       0.116828797330189       -1.39914250702656     
 -0.571482587079375       0.421469115881282      -0.122079560065017     
   1.04094063731855       -1.37547197555492       0.419909178662864     
   2.46560682505147        1.13205084066624       0.156758465991891     
  4.940671489823087E-002 -0.137675474515018       0.867882226971227     
 -0.445776454329856      -0.156527833996764       7.571164813498814E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.28410394889559       0.158579180945183       -1.67016986343534     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.73278741160456      -0.465317962332740       0.334694918023980     
**************************************************
     Configuration num.    260
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.94356113039775        6.94866485921385        8.76111285711500     
   8.07271720715052        7.97252375945714        8.99967446414867     
   8.69525371897906        6.46138849129148        9.39500145232707     
   6.70052144139582        6.44197950077372        8.79821132250997     
   8.48663147389279        6.83060927340055        6.94806338699180     
   4.91180640478951        6.25041484026302        9.19933805527627     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4132559776176     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.76763354268361       -2.12399376551601       -1.14163487867075     
 -0.451803671224342        1.52235130728669       7.827703770029081E-002
  7.292603371571976E-002 -0.643664933560774      -0.278560654250131     
   2.53521713524522        1.41880032478165       0.299398433663198     
 -7.584832217474087E-003  7.599492812887638E-003  0.999688222263600     
 -0.381590883841979      -0.180149726930831       4.280291956813026E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.19961872170205       0.640712456424720       -2.26939898564936     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.40862248177488      -7.347577390902599E-002 -8.937724617763258E-002
**************************************************
     Configuration num.    261
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.88523348077826        6.99851148143417        8.73822654323008     
   7.84120183917137        8.12339202782950        8.93093790495423     
   8.70483354997545        6.46308346470354        9.21120198312085     
   7.05946035703880        6.48733374045922        8.81035321841995     
   8.48298054994201        6.80339644672269        6.96653251626310     
   4.92362485373392        6.24399270730706        9.20896443029357     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4925559192516     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   5.79310570580204        3.54320090500738       -1.57489087830679     
 -3.740834892422508E-002  -1.55376593695126      -5.804719779618998E-002
  0.212277690490756       0.339707850181413       0.738958150060275     
  -5.13886194942017       -2.45683015540204       0.350574099296366     
 -0.347225018927722       0.259149750356970       0.380582410809164     
 -0.481297160624087      -0.130418862410591       0.159992419396363     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.78461496012307       -1.12763817687359      -0.708671957117084     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.66712509315292      -0.766810569326990       0.122287305371299     
**************************************************
     Configuration num.    262
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.04829870480166        7.18820655964581        8.63496575713570     
   7.47017603716500        8.18669677836625        8.39926566666140     
   9.01971156776948        7.38448324653288        9.14053635519530     
   7.22381765194958        6.66378257093074        9.13494903621934     
   8.32150561787947        6.77362421104890        6.99130468694841     
   5.02069889058758        6.11124307817638        9.24267790107829     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5769700085932     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.22126180354468        3.61867178477522       0.218877669346394     
   1.21555175279870       -1.06479679699696        1.30855535198693     
 -0.607299970178223      -0.225735340062679       6.434513285156864E-003
  0.146010418259221      -0.940229822147422       0.100910953642972     
  0.608531625725046       -1.34917399360733       -1.74217376022164     
 -0.139368323570472      -3.856414473211825E-002  0.107321643523762     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.16523145252042      -0.536840367769525        2.01471018460604     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.837494400285791        1.73067666187099       -1.46500351010877     
**************************************************
     Configuration num.    263
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.97879412540697        7.32963395992801        8.65626046679887     
   7.38344490560954        8.09643632447854        8.40440274116348     
   9.01373383285696        7.57504577816180        9.02073552176634     
   7.36897623237224        6.70274247127342        9.31452659971954     
   8.32263183570048        6.76998907026776        6.97165044718770     
   5.03868164411584        6.05518029666488        9.24962483337605     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5855182710079     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.08879407213426       -1.92404588317831       0.375746533210197     
  -1.96000421979991        3.48944161183680      -0.191991504214494     
  -1.02750506368874       0.141513822339405       0.129220211326570     
  3.421255362204431E-002 -0.848145432028024      -0.352611257853163     
 -1.112634258613470E-002 -0.827433955198062      -8.898786819579585E-002
 -0.123369690012995      -3.133524827463851E-002  0.127161852440420     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -2.061237851047546E-002   2.88975795315740      -0.403047433059269     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.47757613738447       7.649247888213539E-003  9.665110999222032E-002
**************************************************
     Configuration num.    264
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.93371074177689        7.39405688346694        8.66530918291960     
   7.20754424148136        8.32229094300155        8.50678494389516     
   8.90825116236186        7.80045270891455        9.07934055794150     
   7.56821643027826        6.57624123421234        9.34128610974961     
   8.32538619535521        6.75749647181490        6.95087874985974     
   5.05815180512037        6.01836635769439        9.25144399139458     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6665044998645     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.275483564030968        1.74825873190839      -0.303924564750231     
   1.13608785240119       -2.24434602163834       0.476272683409890     
 -0.670369064554774      -0.328062171645414      -0.528797093030572     
 -0.375478765551959       0.605780561056667      -0.950548731577959     
 -0.224593222778192       0.299355512348169        1.17432375636500     
 -0.142339455222341      -8.107891476272980E-002  0.133724036595401     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.33772517640927       -3.10266329693638       -3.12281096969204     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.32104482516521       6.452725108859782E-002 -0.354766848769248     
**************************************************
     Configuration num.    265
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.92843418449844        7.44962097903804        8.67705107338384     
   7.12463147389954        8.16952713357803        8.59063468735687     
   8.75710459059467        7.88654836067477        9.16733746841792     
   7.57603926106642        6.64751927704256        9.25179352304997     
   8.30522862438520        6.72727756995064        6.96178325245896     
   5.09924092645717        6.02937080641207        9.22959276924888     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7105686715840     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.250956319651396      -2.392263495950493E-002  -1.89234084193319     
 -0.326806548948296       0.117385504837356      -0.404861655945315     
   1.62620450675964       0.583862404990616      -9.688489227074829E-003
 -0.828774784297801       -1.48077641901506       0.670345502231892     
 -2.970100053956451E-002  0.876203476992323        1.50219407460585     
 -0.191003312632051      -7.010471718153535E-002  0.135822155435515     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.80204802598926       0.337533496808806       -2.43740464258716     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.32371392962083       -1.94432003342368       0.291238119294684     
**************************************************
     Configuration num.    266
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.88239107415951        7.32732759802899        8.68427493947244     
   7.00671803249428        8.05159585568350        8.58309299344852     
   8.75344569150769        8.00229193666446        9.09521270441881     
   7.42395823861906        6.44933033133400        9.29558635662803     
   8.31859496321841        6.77856392971082        6.99146996082184     
   5.12462966863544        6.03647148701914        9.20049430496684     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6494825742050     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.348533023176216        1.39362333480911       0.585112367731704     
  0.823250434938791      -0.950862156488772      -0.105045815064382     
  -1.09197002951521       -1.63448055159762      -0.492466636825132     
  0.951686696154821        1.18645090593994      -0.858591923099804     
 -2.401186689353576E-002  0.185375513052468       0.704784406217693     
 -0.308763114579527      -0.180540424025618       0.165809814396547     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.53497224357195       -3.01236705123269       -2.15452926391552     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.510944323348135      -0.233514896372841      -4.465704043045154E-002
**************************************************
     Configuration num.    267
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.85471723402307        7.30156552944085        8.67951995461713     
   7.01359036118601        8.03019025083783        8.56582710043958     
   8.73296508867787        8.03760474959006        9.10982462792114     
   7.41096430256169        6.42177237914085        9.27368861771830     
   8.31472981807495        6.79098271457877        7.00065095748411     
   5.14012139331985        6.03393565812535        9.19500177608857     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5440325809570     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.733023211336973        2.04342937912039       0.787456899182084     
  0.264515716503660      -0.716564984512619      -7.929143472499459E-002
  -1.50436166699913       -2.20366991223979      -0.669174357145996     
  0.827506077166595        1.05338130518864      -0.635612694676849     
  6.091758083419112E-002  4.298525839897404E-002  0.426689968169163     
 -0.379536014318818      -0.221101889648788       0.170525970977884     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.14970161198577       -3.11661422669538       -1.65322298269692     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.08985382057873      -0.387481054835669      -0.428277975297812     
**************************************************
     Configuration num.    268
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.83227729496528        7.32066966148404        8.68820419319722     
   6.95012871081211        7.93680745980058        8.51046446185276     
   8.60011898550490        7.82695257592163        9.05313114569456     
   7.47704850159156        6.43584264388732        9.19373702606546     
   8.29394488811008        6.80959706466666        7.01058007402791     
   5.17952806958473        6.03338562896676        9.19837807087282     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6065118581009     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.28305621403287       -1.67091662740839       -2.73159694128210     
 -7.654404294972850E-002  0.122646731865900       0.313068015896046     
   3.64397530325401        2.21792972262772        1.90339984398444     
 -7.941450401302789E-003 -0.334796030533010       0.424814540693271     
  0.299623770787813      -6.505157054326872E-002 -8.802301046814869E-002
 -0.575162246905194      -0.269155654806517       0.179486992162362     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.74657341969201        1.16043453666936       0.516543837707666     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.20488807664025       0.555494594952388       0.511221789933572     
**************************************************
     Configuration num.    269
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.76369934895450        7.31262215937000        8.60107281478873     
   6.86661108874718        7.89371520580757        8.50490133128108     
   8.77958654216082        7.77622878397985        9.16507859627593     
   7.54137958697084        6.39636079999827        9.17329733691408     
   8.28865542453423        6.80619881072912        6.98009677728237     
   5.19448798840060        6.05078981237046        9.25110775278998     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4887933518530     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.67214504635355      -0.159236569253779        1.79111211136872     
 -0.282865213152908       0.617418340999031       0.219597542015367     
  -2.64691288771081      -0.456284995707578       -1.43503570620982     
 -0.261414647402208       0.296515300027407      -0.284061697602425     
  0.174812959513500      -2.619370756789966E-002 -0.487984123835436     
 -0.656577630454314      -0.270798147595821       0.194742233335219     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.946558172923938      -0.321435210643852      -0.530247793213741     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.376158410316808      -0.247445833230481       -2.13006472067711     
**************************************************
     Configuration num.    270
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.80489063873317        7.28534281139178        8.57692907139666     
   6.85429101083325        7.91040497159707        8.58123964242879     
   8.56382547856610        7.70659494298873        9.03746475211880     
   7.58320882106843        6.35119712475227        9.16014057735764     
   8.27739805775869        6.80867720412475        6.92744181410335     
   5.20755076348296        6.06585508241400        9.31739449267561     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4924783886643     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -4.34625600706443       -2.31864608921375       -1.13814088274334     
   1.10063744196545      -0.823136699713984      -0.168233743322674     
   4.10691271607775        2.66065825617008        1.96373597638444     
 -0.269090001247833       0.637777473007974      -0.705745272621569     
  0.103341552553242       0.132432187090114      -0.211268349972274     
 -0.694766060140199      -0.290697662869004       0.260909353728075     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.23846475938264      -0.276909513381823       0.485765477969560     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.19110267182849        1.07608318384637       0.980483360636172     
**************************************************
     Configuration num.    271
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.79847041038982        7.20690182634223        8.55376764753291     
   6.95102975310795        7.85450738479257        8.59066983548206     
   8.77597594541365        7.83775524126575        9.06538053365580     
   7.41947701806004        6.42457682078948        9.19975736348418     
   8.27075104714782        6.80411662451428        6.86873266512509     
   5.20408977602005        6.08441243095519        9.37743790334899     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3988640820785     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.50819593179573        2.29802909931621        1.31520892507958     
 -0.663504457430111       0.882810541624810      -0.595758624355717     
  -2.37492229661885       -1.70545127118808       -1.24811404501804     
  0.381184233044605       -1.09201029039969      -0.168166872935646     
 -0.228554199135872      -0.136605163853070       0.428255627427562     
 -0.624164920989197      -0.248045873854128       0.265660203591892     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.760158433703223       8.594453988838431E-002  -1.63596242844585     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.31538297124475       -1.38678329998722       -1.01953342207837     
**************************************************
     Configuration num.    272
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.90156419651352        7.24331826264465        8.58634456898470     
   7.00371344483144        7.90615025926989        8.46389829851580     
   8.74530627092361        7.72373440294271        9.02536676334234     
   7.29452152029605        6.44518742372693        9.16974947534420     
   8.27360767563625        6.76810994835738        6.81734541068830     
   5.17501717078663        6.11161602320655        9.43444099234708     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6686756336740     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.81118580153547      -0.557906628986572      -0.895592361571062     
  0.939864889205003       0.135128600338938       3.490681480455479E-002
  0.899586480926908       0.287455340307233       0.329369228256090     
   1.27934498909897       0.254816690524961      -0.785282948453157     
  8.917713940886646E-002  4.848039693221692E-002   1.09004638194624     
 -0.397953551305759      -0.168405511942145       0.227649276020838     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.169486684979520      -0.365906289099503       -2.35636262968835     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.411761264329848       3.247643591007584E-002  0.507205003032279     
**************************************************
     Configuration num.    273
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.92906959370811        7.27238626905055        8.53732195890834     
   7.22554174791654        8.08983808498511        8.38302303125731     
   8.58430022613114        7.88992184805625        8.99923078663646     
   7.30579224052228        6.54578810466336        9.10790457510280     
   8.29756213598228        6.70750815669431        6.77997036784255     
   5.13564381045299        6.12425110739107        9.50271268716148     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3492638620944     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.24833671564883      -0.867789687873001       -2.32350062845024     
  -1.02933688755208      -0.126577612113485      -0.611024670886125     
   3.76632899528677       0.898188570528725        1.48932153577276     
  0.521637467488616      -0.187834896944752      -0.274228949971475     
  0.205044021970069       0.394245359516013        1.52585149292584     
 -0.215275671034545      -0.108433412431664       0.191087431318547     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.84013103318487      -0.119593528758963       -2.21051513999141     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.14700071159770      -0.429847342242162        1.51309480530678     
**************************************************
     Configuration num.    274
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.79215466713786        7.44494460971089        8.39866376208080     
   6.81453357722737        7.99173116121264        8.30196175835724     
   8.81622198042753        7.68923463766277        8.79352407377339     
   7.37510815802657        6.59152267080028        9.01148231064261     
   8.29658442078278        6.71096372339375        6.81127537915791     
   5.19229514085292        6.08374875972573        9.55080841352038     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5710079778203     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.118480220039169       -1.96540990358510       0.465685000240328     
   1.36866642719082       0.589836412530260      -4.412368287653055E-002
  -1.34729631182248        1.04187547728853       7.346702781902209E-002
  0.429009547320592       0.334883412515368      -0.392353418509259     
 -0.295567634229075       9.644108734044296E-002 -0.259770619344664     
 -0.274345286548876      -9.504870126802685E-002  0.157481648662695     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.57395972239430      -0.216797831764649      -7.035089386049538E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.596299901229450       0.285985681838584      -0.202385544192264     
**************************************************
     Configuration num.    275
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.82047384507751        7.41389961454672        8.43283434484269     
   6.71318267041963        8.00852831644651        8.42382894234111     
   8.74545023523144        7.82154629527731        8.82043715816318     
   7.32124615085667        6.55900626380765        8.86769577460797     
   8.26007343018619        6.74641952415634        6.82607580023808     
   5.23833458690569        6.04894464483879        9.52400889316596     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3240666812860     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.24733908274666       0.679262916831286      -0.957588025541865     
   3.18970394804036      -0.572363901589488      -0.316677608054425     
 -0.157933108096033       0.421243465318757       0.572928623566669     
  0.491988834236448      -0.697373903898066        1.18586635624524     
  6.903650764219146E-002  0.299034457271557      -0.633046117385900     
 -0.345465723993526      -0.129435395063423       0.149398158982337     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.19534106910874      -0.166715483091434        1.34463864694283     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.69579369941714      -0.679610443510261      -0.315174645842729     
**************************************************
     Configuration num.    276
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.74137701322129        7.37054674095501        8.38206764006005     
   6.89228499995506        7.87707227995130        8.47305835592597     
   8.49990694489672        7.87402607237926        8.96317634514772     
   7.44396386167287        6.44775600206103        8.97911971058871     
   8.24043745743247        6.79299415901733        6.82949262109481     
   5.28000541700221        6.03315417290138        9.51211835447136     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4706413258614     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.81516655841717       -3.56151454589422        2.08647878773703     
  -3.85057889125151        2.45965148154142      -0.667482236062656     
  0.923606657593623       0.377499816030626      -0.171911300358732     
  0.354080066107554       0.756788439712103      -0.502339951892888     
  0.292901550970068       0.232682170414689       -1.04250625602684     
 -0.535739493152041      -0.264327548844921       0.300364384178740     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.46021020728548       0.321997450027216       0.938783187059834     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.15585248065648       0.229480477066494      -0.598081427639573     
**************************************************
     Configuration num.    277
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.00544986218164        7.21663547542521        9.02894852625150     
   7.27756487918084        6.34187481828848        8.87063353801625     
   7.67238787041197        8.23644489371787        9.23455871122153     
   8.92746469903952        6.67415811196013        9.30863267045919     
   8.26667018716170        7.56646673416176        7.18876889615464     
   5.07619775947600        5.39190617117960        8.84919787869092     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4464057304276     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.326191003452723       -2.01738155887831       -2.96198757465351     
 -0.345793572134871        1.48485779749958       0.953594274527233     
  0.117048516040987      -0.553610932972692        1.30728280287768     
  0.108693464133692        1.22911162291100       0.607311802674992     
  0.396354008209366      -6.898587475145571E-002  5.871454167532060E-002
  4.922119557135526E-002 -7.435730342458904E-002  3.529710505879725E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.190208271000147       -2.71978954088584      -0.348914260846955     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.366066878783510       0.135865519483700      -0.567708372407854     
**************************************************
     Configuration num.    278
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.11053170055002        6.96998642134620        9.04200230836204     
   6.92218513796862        6.89747194557231        9.07072956675686     
   8.76615605787541        7.86176852970495        9.25166106640292     
   8.59796328343911        5.96458332329900        9.33487349671636     
   8.50578210252467        6.93028383114224        7.15222804368400     
   4.76688588775969        6.15638467301204        8.86071668486172     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5920235218794     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.268148950772202       -1.31519610429772       -1.74740011586544     
   1.68359101399527       0.424251913783521       0.257464519263507     
  -1.07169934579583      -0.715562962904748       0.613643917246833     
 -0.709119053517560        1.57728057704506       4.430999578157696E-002
 -0.295898869033822      -3.549334962013401E-002  0.741708114499733     
  0.124671195122305       6.566216436513021E-002  9.118016841793587E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.65123140600864       -2.62725571186506       -1.66996430519524     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.421633871853192       0.352967374646166       0.160235047030925     
**************************************************
     Configuration num.    279
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.96061263120452        7.37179233279094        8.97978008663321     
   6.79523114395299        7.02561229768098        9.09533621984593     
   8.29627515324445        8.42634508952652        8.95646636863359     
   8.66155587861490        6.76887785344296        9.61896050934452     
   8.57225548699029        6.91007107281413        7.25766274597558     
   4.79632553892776        5.91379526710622        8.77521976502412     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6966477192361     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.260162991710290       -1.17483455420549      -0.648812460869218     
   2.04735392663487       0.797839983310915      -0.417782032185345     
 -0.741418697995605      -0.193275580506752       0.568307505597473     
 -0.712200121799043       0.484803155958387      -0.196477702454317     
 -0.450163800962462      -2.074202637116900E-002  0.572867412796801     
  0.115327093631737       0.104989213331348       0.119666052062194     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.82143109996457       -1.36126058637687       -1.61306300977607     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.940954180473379       0.389281345665594       0.524699771767245     
**************************************************
     Configuration num.    280
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.68597923048557        7.33809916942904        8.70785173887749     
   6.69972086263414        6.81294934980464        8.83761001215701     
   7.45310044533095        8.41936908334937        8.72514983231088     
   8.31498648738301        7.17745119962600        9.60344596634223     
   8.62724406067622        6.97052471974905        7.24449736570536     
   4.94313610543949        5.84876895802004        8.92320598544710     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.9235417144869     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.098054308512953E-002   1.03374214576530        1.14856214477760     
  0.433833737284351      -0.347033576201178      -0.589353216293183     
  0.138498141960818      -6.766077215325961E-002 -0.314761221597023     
  7.224959373192882E-002 -0.240824051744836      -0.287381227805138     
 -7.677800689160894E-002 -0.127645355656581      -7.277449352858605E-002
 -0.546554939155170      -0.251796624849697       0.115289253994611     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.588094338186687      -2.876769151844792E-003 -0.692289654486295     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.689475949781832      -0.111984867477314       0.118661836823537     
**************************************************
     Configuration num.    281
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.70871520049717        7.35717067404023        8.69905967658612     
   6.70715852716525        6.78857252277702        8.84782196057128     
   7.41936670912507        8.37979488254189        8.79293193612103     
   8.12215586180695        7.24260309600001        9.67708182576378     
   8.61378180125653        6.98210091915235        7.21081454154939     
   4.96743802175545        5.83062997274525        8.94703665958032     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5908241076197     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.00220358320855      -0.478455464365367       0.521805293285675     
  0.934113852744772       0.119355357222483       -1.02495249054243     
 -0.183351726764281        1.39251184174246      -0.929718274212054     
   1.81280695932096      -0.875270778721436       0.574653749672855     
 -3.312469014876297E-002  9.961241137862277E-002  0.716592126735099     
 -0.528471041383445      -0.258831876290523       0.143304111485829     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.831088131188825        1.13235611284365       -1.17546599306798     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -9.873054570753426E-002 -0.841739996259119        1.67791936477621     
**************************************************
     Configuration num.    282
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.59142626917982        7.66633975373227        8.09010044143975     
   7.06510546096175        6.74651341721464        8.24751220504259     
   7.30835018159579        8.51676552075499        7.52285052739788     
   8.16885380095673        8.09192494750830        8.97815736207425     
   8.96366120892431        7.00404098701237        7.29420854488724     
   4.63244796951039        5.62404742135329        9.28736296925314     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4024987975063     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.25133433083107       0.674985090333781        2.24781184636371     
  -1.87021448819556       0.282166357716918       0.665089440704020     
  -1.36781216575309       0.498376872455738      -0.677795189434095     
  -1.66282611685485      -0.492642183467129      -0.175936464133116     
   2.52526283892250      -0.995188258424588       -2.01844370872291     
  0.123046904106556       3.224359021064086E-002 -4.227976426228165E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.91974363184285      -5.633233967102819E-002   1.25406738982879     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.91604050109962       0.160266059943035       -2.64330620047918     
**************************************************
     Configuration num.    283
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.14560356304974        7.63830986125107        7.93218512149960     
   6.44109865289642        6.82065200391253        7.84951413919262     
   6.88161507053052        8.61771456846604        7.71303317414402     
   7.55710773800919        7.70432354987265        8.95996350818155     
   8.80614766609923        7.20716486746979        7.45997972783506     
   5.08167844657411        5.44840240949012        9.19421606991434     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4337499899834     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.00187235381504       -1.13994161078778        2.76537859627143     
 -0.436631604949026      -0.346699058621492      -0.115561799500715     
 -0.620786020091122        1.87681234233989       -1.29044127681366     
  -1.88141906932609      -1.523532983152100E-002  0.449870251421063     
   1.06580855809124      -0.279976263327587       -1.82413731290838     
 -0.128708782766055      -9.624479145550026E-002  1.351370309063985E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.22849904611372        1.70334650864229       0.998200902191747     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.517063941198830      -0.345927764291659       -2.23836257624317     
**************************************************
     Configuration num.    284
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.29164312026468        7.89871016827439        7.72033971225688     
   6.45241615920075        7.45842538866027        7.05356698183263     
   7.43118241885387        8.88144755111597        7.13107148210527     
   7.05439377626496        7.61714189266805        8.84838811670249     
   8.72786791099475        6.89420836355863        7.47134122492870     
   5.10555959506254        5.60423138630241        9.38066372671592     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3589775588259     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.76741970700411      -0.857619725534934      -0.762113060517724     
  0.958464546046218       6.525768617499331E-002   1.35756434706901     
  0.170511495287081      -0.631422920192532        1.95173056369493     
 -0.216392553392400        1.58487640632470       -2.08835469124914     
  0.794288613840118      -0.258317211492117      -0.480377215372956     
  6.166273392028700E-002  9.680138686449882E-002  1.898172407337167E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -8.833652865050444E-002  -1.50339032759610       -4.41475800799266     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.04544588679717        2.15388637291055      -0.988393446954005     
**************************************************
     Configuration num.    285
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.32071497469589        7.99614728875627        7.68390503165226     
   6.45963939114319        7.53579495069802        7.29987272089193     
   7.70336132038757        8.96494143248997        7.16887173582747     
   7.22132132685221        8.04820476396355        8.78984666030252     
   8.63748122245927        6.81284592532202        7.45564636809108     
   5.14832912579012        5.60249518131476        9.38961510174940     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7573170689318     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.21161634888637        1.47803836455118       0.700399126445169     
  -1.50282636376643      -0.359053277617408      -0.739488143077979     
  -1.01773947373127       -1.32632571608589       0.880364210362882     
 -0.175958822305902       0.417677278299407      -0.568766253864096     
  0.475056315646002      -0.307906960749533      -0.236335721743280     
  1.023596082257524E-002  9.769929081975669E-002 -3.462987517406289E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.02597392074867       -1.45189711095512       -1.24209526391799     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.818520324332367        1.39735959790303       0.753485353508298     
**************************************************
     Configuration num.    286
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.35944833150619        7.96371514175062        7.75516127234705     
   6.37012608934642        7.55763926975552        7.34545035617907     
   7.59062330817038        8.89249042205201        7.27832419548729     
   7.22666457277763        8.03805272892130        8.82772129311908     
   8.61887592848243        6.83879426629247        7.45279924182928     
   5.17047425717471        5.59267576305757        9.35199815190267     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8152952297937     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.46316287337024      -0.563280562455600      -0.229794911785451     
   1.12797965246451       0.349874929641654       0.534948985359893     
  0.234442112339802       0.935133843469871      -0.258751714940773     
 -0.118880490043708       0.214836105379280       0.372176402427168     
   1.23621774187811       -1.00405598690993      -0.405812134424478     
 -1.648419452319844E-002  6.754153326814841E-002 -1.411105998054766E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.126341159312304        1.01961446209786      -0.132731295708075     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.48315704303439       5.623578642951404E-002  -1.00711398022385     
**************************************************
     Configuration num.    287
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.31289639879635        7.93748676066156        7.84056802247331     
   6.40358419223930        7.65190876315550        7.32786082120268     
   7.37734016514989        8.92345474864648        7.33568653044818     
   7.15829915114662        8.15731033933821        8.92382502497472     
   8.63313445815169        6.83730090689924        7.44422297118527     
   5.19298854360152        5.58236630728781        9.32014201707220     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6390189862382     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.720823282318274        1.67815003231787      -0.220326322328615     
 -0.549034764064843       -1.20537026963185       0.532961419659020     
   1.17366389831969       7.587587388728519E-002  0.136223245958554     
  0.144992287585837      -0.812921122932670      -0.609856782929752     
  1.065362478157116E-002  0.243145920201067       0.133469845313731     
 -5.929992685073575E-002  2.069016293426823E-002  2.814001175042732E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.238362955524246      -0.639071600946189       -1.44205734553599     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.35201702706916      -0.336339836799631      -0.218476233430022     
**************************************************
     Configuration num.    288
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.39379219920136        7.93190655923619        7.97328152061323     
   6.29151231435772        7.77608185980245        7.70685517083146     
   7.54738388146988        8.84165744572781        7.47273345058478     
   7.37342507227941        7.99810912015001        9.06980468505350     
   8.58322638324443        6.88360809040006        7.45276116439210     
   5.19238092907831        5.54783528026739        9.21062267655228     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5028719613108     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.52859197589330       0.934393255160437        1.08878068424875     
   1.24734782954619       -1.12346979974309       0.164534895596029     
  0.706730159615851        1.98256531876999      -0.258238230746199     
  0.157914450807359       0.199501687385246      -0.112852314264231     
   1.48302524326231       -2.01829660711969      -0.916227899230342     
 -6.589314286139041E-002  2.508277383145379E-002  3.404615622281815E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.200380365815488        3.17939905328131      -6.094347526945977E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.885983227135010       0.571789484864989       -1.25828896705553     
**************************************************
     Configuration num.    289
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.55298374469356        7.61203801559028        8.43494897986335     
   6.79292555012480        6.92428536325206        8.47952374114466     
   7.14697271760869        8.51753951171030        7.90631341035909     
   7.78165286083241        7.96561329636739        9.48417116060200     
   8.78668417019557        7.09259673449068        7.52411179460654     
   4.89190062684541        5.54946835622254        8.84573037511222     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5096599031222     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.77721848493778        4.70073079710205        2.14676310715497     
  -2.27471151546310       -2.07789612241464       0.307558565570529     
 -0.108845864383006      -0.395301607510618       0.550369322366235     
  0.249057382776650      -0.472925704541989      -0.765776208677198     
   3.99022516082159       -1.70120604053066       -2.25616353863977     
 -7.964369938760305E-002 -5.443857079838676E-002  2.061064513366769E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.08471819890466        1.21021939863041       0.404712438059311     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.355963782668548        1.07207244094573       -3.19605294902945     
**************************************************
     Configuration num.    290
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.60164178731016        7.67431128459366        8.50655703303950     
   6.63041017596356        6.96918204248225        8.78812413161618     
   7.51382945090134        8.70782867587040        8.28005347209609     
   8.37354247237762        7.59791022815062        9.33203275747234     
   8.65331521675836        6.99380230141197        7.13713844204319     
   4.94140856254371        5.63837892730030        9.16357867552383     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7324419835027     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.675701737707047       -2.69011916445949        1.45326152998992     
   1.56520955737252        1.34006785615571      -0.940073907256789     
 -0.698618270351658        1.07822062784174      -0.339646883888863     
 -0.976890373818537       0.112521910927724      -0.318895071548478     
 -0.631205174941256       8.193675017201832E-002  9.714159346165332E-002
  6.543607748519957E-002  7.669152032226957E-002  4.887197959030144E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.16646571350844      -0.588964509894204      -0.981850473940901     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.33777738784752       0.159636620481901       0.664137194747260     
**************************************************
     Configuration num.    291
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.33756764192958        7.55803290023933        8.35621584281445     
   6.69673086055787        6.56710612757720        8.50739025884386     
   6.72658176905866        8.42253797281782        8.58716724722622     
   8.11431499838668        7.51100652239107        9.11419601663410     
   8.17842374566417        7.45437207129730        6.78221185423943     
   5.58870456848359        5.28272074869446        9.58563973858314     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8377380984887     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.490878440725298       -2.33950700856535       0.690443606989132     
  0.787750386955854        1.59346504167901      -0.191211185227478     
 -0.226481285461410       0.623343869282098      -0.723156955055075     
  0.355428556927636      -1.462253538347645E-002  0.253346168975458     
 -0.110473180924795       0.538454053512015      -0.268862151594786     
 -0.317988260996037      -0.403154090537015       0.237250903469508     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.122871645977488      -0.661837669175170       0.218086595705469     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.249611178161931      -0.875404924177707       0.128186774829693     
**************************************************
     Configuration num.    292
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.38903643977016        7.54723677378021        8.35786789689410     
   6.86071114836668        6.62920819999164        8.51924062560831     
   6.73712879649681        8.47732929672264        8.45853556010465     
   8.18527481937240        7.27833276650543        9.10312661135302     
   8.14204003108960        7.44759114231950        6.77171606274718     
   5.58687845202662        5.30295648695778        9.60639444625636     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7055673235650     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.592863230876005       0.358332529314070       0.904546960673394     
  -1.55380711020882      -0.640702208914971      -0.259500708490990     
   1.08331814679290       -1.08223383922620       0.176846561277175     
 -0.252945894870159        1.43051961976026      -0.162435112042459     
  0.369976715137881       0.275471344614819      -0.899453012870755     
 -0.239626875613218      -0.340521128883555       0.239078594410256     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.100029981376687      -0.571206702625141        1.03287574409344     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.73920585643816       4.799493115434968E-003  -1.10563809340066     
**************************************************
     Configuration num.    293
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.90722663210849        7.92431009886349        8.13013044842888     
   6.72196948142686        6.91750939020079        8.71657666280537     
   6.05993664269025        8.28059965459918        7.53255687637790     
   7.36427729999083        8.74513635203103        8.61137727580067     
   8.09286314005254        7.34098963575043        6.96487822314742     
   5.93780164436985        5.14994235850557        9.59365511156233     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8152564964082     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.726255012520714       -2.27281441944727      -0.205497337035666     
 -0.466033073329100        1.76270008226386      -0.138872276264476     
 -0.273063368760282      -0.165298848348710       0.250746003270597     
  0.479747293552113       0.960306108205996        1.11013236421689     
   1.01808040921139      -0.122546483402109       -1.12057125790373     
 -3.165451081627321E-002 -0.161778447132957       0.102050627021774     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.16707674729990      -0.998037956207614        1.18194765060776     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.222621606391482        1.40380311437505       -1.01348731863410     
**************************************************
     Configuration num.    294
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.79479565706701        7.98308440339889        8.10957027590947     
   6.60945185402335        6.98816590899784        8.76802323075495     
   6.00513332339912        8.34970449206686        7.44788206246859     
   7.19161242222717        8.83617589246922        8.65069097184136     
   8.08277046467953        7.28024603706757        6.84941111259908     
   6.01475370864079        5.17124385463341        9.71557278713726     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7420312429870     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.621082233916471       -2.39613936071043      -0.263147599225863     
 -0.255621618814273        1.73441540140788      -0.963441349944444     
 -0.310921880638461      -0.359223639898844       0.104984607123323     
  0.643869865142196       0.120796321505212       0.148644165372212     
 -0.684657705977376       0.920351306675112       0.889838572011239     
 -1.381859291343182E-002 -2.247989181237942E-002  8.453339372700273E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.781203901903837       -2.68727791186692       -1.91333225987780     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.10865389151851       0.246272070260782        1.16377659733880     
**************************************************
     Configuration num.    295
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.66413493368170        7.83925993388470        8.10136905472266     
   6.33015654872056        6.76391915112776        8.41412716873342     
   5.83212897309340        8.08511443279195        7.45692605413411     
   7.31679294128597        8.53768313021785        8.77952526029587     
   7.91446778068828        7.61707944605024        6.80284956395585     
   6.25500300810124        4.94975934254306        9.78319202380066     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4167932410412     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.31911477695346       -1.34349933468030       4.179505298885873E-002
   1.17893067663996        1.31421486591785       0.760085958839751     
 -0.605721967847041        1.58537292194840       0.433247500036049     
  -2.37299897625186       -1.10235689977947      -0.637644313407855     
  0.586531090163957      -0.366530836250406      -0.595650896575377     
 -0.105532682641282      -8.472173500819877E-002 -2.165160433928145E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.10372165513724       -1.82881296635149      -0.141003299950875     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.68028106961026      -0.910679077290765       -1.62487633767531     
**************************************************
     Configuration num.    296
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.72303212946616        7.79602218998887        7.94589990233644     
   6.67018724960344        6.83081184826461        8.52943129851214     
   5.76741733502741        8.16046762324567        7.54761723186966     
   6.77412692013288        8.48471319103617        8.93557919874128     
   7.93749720971810        7.63128399852451        6.82060681761281     
   6.23464265239220        4.94264870868517        9.78746935823023     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4434051015073     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.33764183562203       0.575908875649540        4.85303458031812     
 -0.726981926124462       6.755229325697551E-002 -0.686408965832550     
 -3.258830224305784E-002 -0.534724998265707      -0.451962610649786     
   1.06445921377005      -0.563562852305692       -2.15810773678725     
   2.02890772621288       0.477004039460276       -1.61169114084372     
  3.603509302606191E-003 -2.140603467897180E-002  5.602305804107377E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.89992977373070       -1.09313852879560      -0.827817032992994     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.970294932106769      -0.790788347800284       -1.51039497444517     
**************************************************
     Configuration num.    297
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.52861032508341        7.77520047977225        8.08751082460939     
   6.51798231447294        6.73429006690436        8.59113570879221     
   5.73841433575654        7.79835362661898        7.41108757870769     
   6.88341288110734        8.81322621208824        8.57930125000121     
   8.01967374715443        7.66078976961551        6.80370856087225     
   6.22441958046576        4.93120792030978        9.79287128990509     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4969023203114     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.78648080006627       0.657590517596294       0.644105107107468     
  0.279075604170754        1.25726377426511       0.364754368891735     
  -1.77628753779430       0.692934695778229       -1.10632174991445     
  -1.36993953253397       -2.53466044292767      -0.594364608839244     
 -0.864059299372477      -3.716854085540808E-002  0.695712188059669     
 -5.472350669935588E-002 -3.782897523184880E-002 -3.628714873225018E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.841923933772513       -3.99446893440406      -0.668069560476862     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.39373746779317      -0.982268861436653        1.58303342086698     
**************************************************
     Configuration num.    298
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.47086661182190        7.74396596348097        7.65064597839112     
   6.19950985326033        6.97221397379054        8.41122651786134     
   5.57380235545313        7.57674682305155        6.81357119880260     
   6.28890520480891        8.81216077072452        8.04715349491952     
   7.80561585807405        7.25425947466307        6.59457527617384     
   6.54922510989892        5.34702946816914        10.2608233951739     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3830108962391     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -4.32875728151637      -0.206960859778582       -2.01610565236863     
  0.888466980267118       0.192781865890022       0.114188878308787     
   1.55740988170592       0.725831579768984        2.14279327996814     
   1.22720759824581       -1.26039646600386      -0.712399739607928     
  0.748207514899467       0.510590657519502       0.507127667954750     
 -9.037018632256691E-002  3.870506889585404E-002 -3.670531446216502E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.29418012793167       -2.31267531834219       -2.79281043368982     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.187756274736744       -1.25375249562927       -1.05279361646101     
**************************************************
     Configuration num.    299
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.55406339221453        7.66436711330218        7.92070900439101     
   6.53279384714903        6.64899015429978        8.58062998337710     
   5.63345330946504        7.92694848514832        7.37688058273359     
   7.02201020125308        8.39765210521997        8.48598752104255     
   7.70305644500484        7.25679951425427        6.59510049142427     
   6.52831411532053        5.40424894845476        10.0696692449393     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7390298342439     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.561614634015466       -3.40767451092421      -0.762461360865892     
 -0.481160141075099        1.78672126123231      -0.857547106743736     
 -3.621980809781484E-003  0.167962353061126       0.590057170167870     
  0.594366237865576        1.83982726640961        1.10646610843934     
  0.459371889943422       6.742991846428358E-002 -0.498547189519910     
 -8.593882244754563E-003 -0.454853568250205       0.421442828151564     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.237589444902317       2.361489601959150E-002  0.856241675040960     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.685786437778760        1.00686300946514      -0.538567020197563     
**************************************************
     Configuration num.    300
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.58834193186057        7.58701602071191        7.96272505222132     
   6.53825208936559        6.65184119578761        8.39399091550740     
   5.60252853880188        7.99945454769229        7.55883121040785     
   7.13591133404126        8.34478027369293        8.52160212144329     
   7.67129382003800        7.25025640296959        6.58149534496070     
   6.54098037742067        5.43509488758441        10.0664229759766     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7052988148844     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.589868589894830        2.86142338483854       -2.31359209155329     
 -0.580630396119121       -1.91260454773411        1.74606562158181     
   1.04482573864484      -0.488322557391941       0.499872228726156     
 -0.248212144657515      -1.428298565521269E-002  0.501198489021880     
  0.411625154999448       0.124498406195063       -1.02848911131764     
 -3.901988444831071E-002 -0.570789768403317       0.593559048371289     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.15224162278369        2.00864394725103        2.87800831566061     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.662478260407024       -1.81361150504124       -1.32729897699412     
**************************************************
     Configuration num.    301
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.57580108948115        7.57661875136386        7.95049836474890     
   6.52770141921075        6.55485269958579        8.54544848500450     
   5.59342601822701        7.93087755552692        7.80384135607202     
   7.15113884044183        8.31178865272162        8.52974080212929     
   7.68167396592068        7.26214055075684        6.54063127069727     
   6.53522339772440        5.44353491349628        10.0771918694567     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6702180327650     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.09189831090291       -1.62653778211313        1.27259957792583     
  0.120110149044533        1.58639146566879      -0.653442935093655     
  -1.31584749104608       0.592126202693511       -1.19319424128763     
 -0.209449750869355      -0.112329265472925       0.207530212949667     
 -0.621177897114065       0.259931416445879      -0.360872985791160     
 -6.581650521668153E-002 -0.700914350661275       0.726214148279130     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -9.126721212991076E-002 -0.575684284937365        1.47368982083943     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.378902662288744      -0.948774484170058       0.832069067019852     
**************************************************
     Configuration num.    302
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.60833814013796        7.50988616333988        7.99072976293083     
   6.64883774383215        6.64916748917402        8.63617043505680     
   5.53560985639800        7.89628091885302        7.81125877011548     
   7.10759148529451        8.28147048239437        8.58497872170392     
   7.69134248806466        7.28431894696443        6.49120442835620     
   6.51285860337851        5.44147682211465        10.1000102111187     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6729045793156     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.473176981352199        2.11834863273433      -0.879631840499710     
 -0.158993648475280       -1.19183374113732      -1.810432390083835E-003
   1.44938770127345      -0.731734434109584      -0.452820332973221     
  0.169407832856391       0.338811256913851      -0.132913855303870     
 -0.907851257300675       0.202534584391030       0.565300379999747     
 -7.951963747341813E-002 -0.735607804236639       0.901100823491769     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.79114310357121        1.76442810708627       0.621576370514459     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.09408940770368       -2.07962433305613       0.888105933185952     
**************************************************
     Configuration num.    303
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.75818401939217        7.48977207690417        7.93768434288290     
   6.75709476794724        6.59618587066248        8.54826784370975     
   5.69451604672722        7.59816064859233        7.56322129237324     
   7.02287835368903        8.30391080382916        8.78148071727112     
   7.65447522989749        7.35885030783881        6.42336004925667     
   6.48352133430571        5.40157088064601        10.1976247862740     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6165208897391     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.75093134198610        1.88260143436946        1.15984058974586     
  0.376080974567393       -1.03330033337177       4.604104588011187E-002
  0.813755074167069       0.310967670804607       0.749610758323816     
 -0.144361450238337       -1.05550039814245       -2.35722968977144     
  0.803746935503168       0.270785982060100      -7.883191686412401E-002
 -0.101048954123046      -0.375714473022194       0.480993652684666     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.646809794416619       0.280492033830306       -1.29751035423750     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.244216602931857       -2.63109210146770       -1.49191089556411     
**************************************************
     Configuration num.    304
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.79674403399974        7.47325446959311        8.00412562608736     
   6.72095629465889        6.57957027308473        8.67268518716564     
   5.83416878217911        7.57071651513376        7.61894903396503     
   7.06106274953266        8.26617362712761        8.61675035194838     
   7.60368079700240        7.40099362092779        6.35977963295260     
   6.50926174329667        5.37194508947694        10.2373914093379     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5931639979747     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.239438057045457       -1.77164089996533       -1.20016983862496     
  0.922514297274686      -0.470661376030907      -0.560815145528599     
  -2.21060147934474       0.638423104352109      -0.132426203377242     
   1.02017281087342        2.06196914084002       0.767622480018441     
  0.649083598911528      -7.134988466885127E-002  0.617818084210080     
 -0.142369911465841      -0.386579976075964       0.507656590412467     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.11952268787066        2.17398247538918      -0.114501525702751     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  1.598385147911033E-002 -3.341622231353148E-003  0.667720866151551     
**************************************************
     Configuration num.    305
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.81005228944588        7.40778456371305        8.03707706480543     
   6.68303495238006        6.39511204721263        8.44711430181900     
   5.71232906371287        7.67442721465938        7.72085670798944     
   7.26557029862548        8.38414036736790        8.50736564674729     
   7.57525690844312        7.40659828491373        6.33753610195216     
   6.52939056737038        5.38537129446807        10.2681917343791     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5187019482316     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.93480939690199        2.97433912202444       -2.00066270643044     
   1.06747302516447       7.619718941509661E-002  0.725998926162497     
   1.54211230762556      -8.895407497699459E-002  0.787597720957417     
 -0.689454488592818       -2.35927175558804      -0.157418861623925     
  0.164087702210565      -0.212584952886786       0.233554200932311     
 -0.148569079354212      -0.387886381991742       0.411707573901747     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.32367818569530       -1.99666948054538       0.159292379778260     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.960364226555374       -1.38428441757537      -0.881473653527417     
**************************************************
     Configuration num.    306
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.88800902492058        7.37645780253612        8.04917055362882     
   6.84093997127949        6.33646607209737        8.55849152761937     
   5.86001872270289        7.75031329643367        7.83928790986600     
   7.47806129775579        8.13658102119452        8.58375310138756     
   7.43987120293838        7.56407180730641        6.22430503394118     
   6.59452564864456        5.25800025838231        10.3514156791224     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8030795600441     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.961290634702386       0.222688163648634       -1.02180098199749     
  0.509291921491884       0.918616430137135      -0.758984131027234     
  0.349580469290053      -0.173098297349856       0.819316700673906     
 -7.424614738996722E-002 -0.323491432972979       1.733354604085047E-002
  0.238572544151754      -0.491216312782492       0.785274069629889     
 -6.184369164125320E-002 -0.154985143306689       0.160412422410616     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.781357341699708       -1.43869125487227       -1.78236938797046     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.262648869391070       0.854553686524144      -0.371138169912434     
**************************************************
     Configuration num.    307
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.05485712256124        7.21905441333167        7.99261840429496     
   7.74199861443766        6.61315132422935        8.56386997246310     
   6.04599638475137        6.87568453577415        8.22810018879218     
   7.19489715478896        8.15703046382456        8.61553670540812     
   7.35125303133100        7.69296222990253        6.25019293634979     
   6.55859500950302        5.23130300153878        10.3086413321894     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7490860909691     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.123754687451714        2.38642548895602        1.36559504206058     
  0.682181538138712       -1.25527894496783      -0.800061188677927     
 -0.111587805245687      -0.284888233892486      -0.610844217271824     
 -0.428999024686708      -0.264809338090045      -0.839452273208641     
  5.571149274918037E-003 -0.512171668590366       0.678371965904829     
 -2.397968845184632E-002 -6.688664678296059E-002  0.205993703153635     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -5.219884802187506E-002 -3.293431911034205E-002  -2.02013349521932     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.671044293390717      -0.144695734952422       4.634966778091121E-002
**************************************************
     Configuration num.    308
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.00848984358586        7.29378462924218        8.09867746532649     
   7.64089491692619        6.71791031999553        8.72745987287440     
   6.01625168791279        6.95077484663597        7.94469300791280     
   6.65342629199406        8.12486242530992        8.84646717199841     
   7.59128993446833        7.93123404241461        6.44367608128946     
   6.39115774981499        4.95521694403639        10.0698245077186     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5410213006433     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.50901235514337        3.32753725550987       0.872192830110134     
  0.960158764251613       -1.27361391715603      -0.218262718977366     
 -0.604758965839379       -1.54784248677652      -0.620201437147193     
   1.19524079393539      -0.245924945056753       -1.37668285273513     
 -1.390134540196779E-002 -0.238010306687191        1.19646944070094     
 -2.840562382670390E-002 -2.284641188091891E-002  0.145920340713431     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.184761551893162       0.420255187474847       -2.94339969365203     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.628223212852880      -0.322089067973055        1.45141391417321     
**************************************************
     Configuration num.    309
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.87204939488781        7.45805130281602        8.16920414883008     
   7.65787781658999        6.76069847546281        8.38324083710976     
   6.10677218391660        6.77360903612071        7.96963860166816     
   6.85397250250256        8.32125309071342        8.84459477377205     
   7.62774645265565        7.82167702782013        6.48099119227492     
   6.37485855007135        5.00387513350008        10.0357909674083     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5900693944300     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.59157000206648      -4.351826077136835E-002  -1.03255984094495     
  0.471825729570265      -0.233390228247720        1.33377922692588     
  -2.07046191781652      -0.298422707511083       3.096287448946206E-002
 -0.436952455219585      -0.139310680533723      -0.381282108252685     
 -0.498440785006520       0.774243687442140      -2.787732911588776E-002
 -5.712331314723346E-002 -5.771865175737384E-002  7.715263462851669E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.930164181749801       0.121509328980173      -0.193953713898830     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.605911780615389       -1.33966531110970       0.902572976903934     
**************************************************
     Configuration num.    310
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.89061125108473        7.52728664314563        8.16100683782320     
   7.59467418069884        6.71973876617014        8.45929716103258     
   6.06869772538295        6.67870325487692        8.04590077815282     
   6.87133548567839        8.39509554202118        8.77668447944390     
   7.63376664091425        7.77368279448241        6.49938752368655     
   6.36965067329460        5.03366169597742        10.0130292306506     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4021517263170     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.273783593364203       -4.77473021732386       -1.68276620086334     
  0.114968316515697       0.961597009808787        1.02464780229602     
  0.448601365307347        2.50118947561103       0.401972805385871     
 -0.412412886939188       0.696052065176080       0.369593837979993     
 -0.352150161004399       0.763808704171436      -0.194582628295614     
 -7.184665424465224E-002 -0.148172952657079       8.139081305304065E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.994479001086922       -2.07399524079528       0.506307002523859     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.686792329812331      -0.996252973164178       0.186086619739339     
**************************************************
     Configuration num.    311
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.61792740939214        7.73438738721339        7.94219945100924     
   7.14710428402635        7.63258718961425        8.96170769821948     
   6.00070845950849        6.87063862142569        7.73260037492410     
   6.07387450941140        8.64941035422194        7.79967970188583     
   7.74849676079495        7.76371800854788        6.51237464315360     
   6.45840872194721        4.85845786871762        10.1408420280825     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8670642041495     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.09762247710606      -0.399390246603566       0.475802053822867     
 -0.615845070929338       3.600904808847165E-002  -1.59764260010394     
 -0.273951914608567      -0.354282387879469       0.439756402546895     
 -0.491245113447032       0.619444384034311       0.386255718539644     
  0.303512705976469       1.283485233630322E-002  0.319965835067830     
 -1.962713856157157E-002  8.617953266553552E-002 -2.518471223231181E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.100214305341595       5.740018346897545E-002  -2.50964325336620     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -9.959320466798420E-002  0.211846145792556      -0.875528725917743     
**************************************************
     Configuration num.    312
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.58393059594377        7.74034508410238        7.93032906469746     
   7.32238092338108        7.62882690639525        8.69064595147802     
   5.99550753887661        6.80511349514995        7.77294577539964     
   6.06843161382240        8.71643761002199        7.70284154488077     
   7.76728818902956        7.76406013631968        6.50917087341894     
   6.43720392932542        4.85628839036141        10.1757846824066     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7050025600518     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.133578816006259       2.501476176307963E-002  -2.48520724743084     
 -0.235339778567544       0.228473056249179        1.41451925916752     
  0.139327331180613       0.733730449184276       0.503593302798790     
  0.144199676583109      -0.961481955314042        1.13214335458056     
  0.105044618838779      -0.114846032638510      -0.493169938466129     
 -2.005796993268819E-002  8.740220572957275E-002 -7.106976733916363E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.710382740163758       -2.26111510151044       0.790770258961299     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  6.754059046167105E-002  0.624418710668115      -0.371007482649511     
**************************************************
     Configuration num.    313
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.56040299491803        7.70727582164762        7.88264035018481     
   7.36538914153383        7.69561543626224        8.63576117695167     
   6.10814653949391        6.74268073833573        7.75377616373217     
   6.02178590098165        8.62648410406603        7.77392585144660     
   7.79431358960314        7.76456146915677        6.46964263747916     
   6.40892575742452        4.87423368009656        10.2317205393910     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7175361152049     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.95040886964687      -0.193864388739497      -0.749614902679602     
  -1.14241550976546      -1.293631809365736E-002  0.615129494834543     
 -0.720877104354564      -0.350142924389258       0.365758788438165     
 -0.721741158585356       0.353335996629169       0.231624377587745     
 -0.339572500536363       0.116920784738131      -0.379057882395285     
 -2.626404894799200E-002  8.432046382469434E-002 -8.362949611410186E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.10877090275277      -0.137406273372629       0.287875012221909     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  7.255965398367177E-002  6.952837908289099E-002 -0.219211894035989     
**************************************************
     Configuration num.    314
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.60762666135141        7.62828125545296        7.81952306808091     
   7.43324074213927        7.77243410473025        8.67929074821759     
   6.03558969902399        6.70639839525027        7.90066993154522     
   6.12220236691166        8.57618160060101        7.87718397349354     
   7.82138272378526        7.73884949324560        6.41023040398645     
   6.35775888438454        4.92753435848176        10.2876650068829     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5737762889564     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   4.06398603876942       0.818433810272808        1.86648641473734     
  -2.12513944826087       -1.05568269105445       -1.26964069997559     
  0.116442565955813      -0.196898871076138      -9.450661232739396E-002
  -1.07582247058430       0.622376161492280      -0.463968810939858     
 -0.925523466110961      -0.261590111438730       5.170844969790959E-002
 -5.443286690217901E-002  7.549794348289308E-002 -8.881480997788485E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.74796765163938      -0.164285995726933       -1.67374154230791     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.29489521823847      -0.258191792990651      -0.615272766352811     
**************************************************
     Configuration num.    315
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.76912066102738        7.60804991929141        7.84531438427971     
   7.37756232160281        7.67725205843658        8.77604115728689     
   6.39788173903936        6.49621927502806        8.03734389225611     
   5.95939562046726        8.46505817473202        7.83261128818855     
   7.84686071800004        7.72139247317424        6.39861967870534     
   6.26540008884937        4.98708802357021        10.2745575263059     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7427572914826     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.12230971683949      -0.820398294649549        1.29772828463724     
 -9.879636414243071E-003  0.514376069000106      -0.534154713333968     
  9.456869123805911E-002   1.96150792901862      -0.787761482624253     
   1.36276634346578       -1.78677737628605      -0.144660553933133     
 -0.324306407394140       3.468519930399040E-002  0.302521810844907     
 -1.887739558459451E-003  9.800493131238824E-002 -0.133633926167158     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.87521519898479       -4.10473457738460       -1.66118856502361     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.925334824779846        1.01895285222579       0.449416906053454     
**************************************************
     Configuration num.    316
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.04398992047348        7.60053077642540        7.93841134821861     
   7.49609826432838        7.87510432364130        8.86528674983030     
   6.54637023374198        6.54528366299989        7.86419697428079     
   6.07327890046252        8.24086294200684        7.82963589167695     
   7.90557223347702        7.65175774619723        6.36961119657581     
   6.08133450383025        5.05734746957269        10.2793774357324     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5897029050482     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -4.54078566683772       -1.44313113418743       -1.89707028244453     
   1.09561689435076      -0.159148455155025       0.454620494991112     
   1.24484781109849        1.46496854878057        1.19594741085303     
   1.62706681612253      -0.482220782786473       7.022598730909145E-002
  0.593112054041543       0.566378656807126       0.230562552288116     
 -1.891643473306265E-002  5.345728217407909E-002 -5.512169021072041E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.57166111671644       -2.34805077767644      -0.541757041098455     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  8.779469586522795E-002 -0.857392913526529      -0.183534071266413     
**************************************************
     Configuration num.    317
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.98377458098170        7.66365681454336        7.93185311336245     
   7.74799234389027        7.87994872219343        8.77998549717150     
   6.62278842343888        6.71337605714951        7.80959923601359     
   6.15842571656306        8.30846042675035        7.89600541889180     
   7.96955327122905        7.60466291822002        6.36901997838640     
   6.00276708936984        5.06270225647662        10.2884124908324     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5611776778774     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.50510159908955       0.858811959188178       0.462267872309657     
  -1.57680829172608      -0.648442171281393       -1.24955443113965     
 -0.907883024481784       -2.74502209800304        1.14789952687931     
 -0.969902986780271        1.61950461490443      -0.271230530577776     
 -4.869577966458125E-002  0.834453515450574      -2.105379772639486E-002
 -3.421318494415058E-003  7.779039947288695E-002 -6.982186492020874E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.626446363907542        2.44406322569371       -1.60412949560722     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -9.435221657866616E-002  -1.24528906609693      -0.995851417915647     
**************************************************
     Configuration num.    318
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.03376115725667        7.62914665575873        7.91104637147268     
   7.74002370547080        7.80184587262588        8.66215733665309     
   6.60150105361885        6.73848205929975        8.30792277032888     
   6.39352752362064        8.49352912587698        7.93501416511408     
   8.05873863934512        7.58433529783986        6.33113109364930     
   5.87922846020131        5.08354565724305        10.2978523703169     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7207035103015     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.909750411902908       0.646281190983424      -0.966597886307891     
   1.69545011844175       0.584713416844626        1.20610450812575     
 -0.916298337689975       -1.54356973153117      -0.611906794105276     
 -0.623476536842854       0.348634687407303      -0.605393591017302     
  -1.10760960018657      -0.178045049422583        1.09916465548155     
  4.069222140565908E-002  0.140594746541429      -0.121662128632100     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.213230706484534       0.758896386077507       -1.67172597518769     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.455298892625504       0.458972463179939        2.56757999440323     
**************************************************
     Configuration num.    319
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.09919062327729        7.59764787481231        7.93795490792805     
   7.97286417491158        7.88278386510233        8.77062910118866     
   6.51502096214717        6.67420581817859        8.19598632671409     
   6.57209731971064        8.51735729470490        7.75167221348218     
   7.99185332797373        7.57143212347061        6.26433152609768     
   5.89645185753013        5.10369397581442        10.3713430912481     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5818849024770     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.93220722793990       0.763484941076408        1.08260039670236     
  -2.21560717406493       -1.11230365532161       -2.02814640974643     
  0.532993255894203       0.496774503890524      -0.195001979794134     
 -0.912778752303415       0.244813499125667       0.405800899980703     
 -0.348912197513317      -0.510488357060378       0.889838696706438     
  1.270102225059768E-002  0.117967757121904      -0.157300411993226     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.42542530927450       -1.28799142805082       -3.75223550504333     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.83939156828748       0.319212785153166      -0.801670485240568     
**************************************************
     Configuration num.    320
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.14312925934601        7.64792867418962        7.97321698051266     
   7.86819604844784        7.71365202130317        8.64605207265755     
   6.58579413337092        6.70000140980175        8.00167362478729     
   6.46176145641218        8.45100047607171        7.78610365839532     
   7.97399278295327        7.54609073279722        6.23642457433492     
   5.91163126125913        5.12974494060303        10.4113743231232     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6476840786358     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.80055110156950       -1.68968265428546       -4.92232565092499     
   3.07465251345539       0.539609568364246        3.00604893781535     
  0.187277995848302       9.398184292421873E-002  0.493289719630066     
 -0.301087405551491       0.833387981623161       0.508240535799192     
 -0.187087089487852       0.113812241503813        1.03130889655355     
  2.786854163006654E-002  0.110213844371064      -0.116120695286829     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.44182467998674      -0.250493724419208      -0.504630990203519     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.256832954116066       0.300759353285025        2.36655945765307     
**************************************************
     Configuration num.    321
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.03852562755406        7.50470011963098        7.84397206713226     
   7.82579417137846        7.72471222383812        8.71316233824930     
   6.58639998754355        6.46053909243160        7.97952595646936     
   6.55164006276720        8.47460134133308        7.89919298258687     
   8.01200785856111        7.54998981504461        6.26470695935861     
   5.90498578684382        5.19169985992180        10.4135041709209     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6263440928701     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.75971282967391      -0.223699435087009        1.59472728861297     
  -1.19320833553516       -1.14406891136654       -1.59870037393148     
  6.070328187024644E-002   1.67112131678452       6.079165833749266E-002
  -1.27641688025620      -0.320415165557534      -0.423838825154418     
 -0.374181302410536      -5.568208649836631E-002  0.514111806649579     
  2.476284712024520E-002  7.176042087983071E-002 -0.145903168254882     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.17168260798929       -2.80754678592069       -2.73631246094926     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.51218806619748      -0.421828902190747      -0.362430436843525     
**************************************************
     Configuration num.    322
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.00882719433003        7.48427504030501        7.81510244258971     
   7.62624651916751        7.47286492620700        8.66741986202923     
   6.41003400858237        6.48488010619686        7.87408417794771     
   6.16805077061920        8.10439445110990        7.68823848743897     
   7.98664788525852        7.56374596827726        6.29740852042147     
   6.00467562366752        5.23544138389705        10.4212270960806     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7247950308806     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.44404288213159       -3.41150178981692       -1.49660540198612     
  0.685443772895922       0.597312003013634        1.18605673319821     
   1.42424846948798       0.873126815562622      -0.145409031099426     
 -0.609910160126552        1.87292102926110       0.332485861958339     
 -5.355897901931857E-002 -1.091266218945159E-002  0.223085181359189     
 -1.452852800450654E-003  7.839365495655098E-002 -9.697798766748933E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.486855297199772      -0.421350404368879      -3.712187498853211E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.67671165663941       0.534739854559543       0.795299342776148     
**************************************************
     Configuration num.    323
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.86589139520338        7.42531634363011        7.71861758451221     
   7.44051545800043        7.59110414764880        8.60094638132179     
   6.41487121435279        6.47598625052824        7.87305806491222     
   6.02458550865890        8.01134047412333        7.24438343440611     
   7.97316891296436        7.50422915247318        6.34959332519630     
   6.09402629187970        5.31355405165731        10.4450004209618     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6244534445236     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.47386886711690       0.514789607952586       -1.74619662830638     
 -0.125759833007522        1.09343294283677       0.953175229082961     
 -6.010757364786792E-002  -1.59062060332936      -3.911837466065642E-002
  0.605805538989491       0.384331426256878        1.77545034356964     
   1.05307069804539      -0.455640711783673      -0.860208022740602     
 -1.395202494915306E-003  5.572544878448352E-002 -8.302836398988761E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  6.102264093168542E-002   1.09755069789533       0.504078084087549     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.420608502012006        1.24332732943684       -1.67331422615401     
**************************************************
     Configuration num.    324
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.87329598817608        7.41228572485798        7.68271325227103     
   7.34046623981750        7.59771533642867        8.69843253226752     
   6.41292086189355        6.42357564947782        7.99523396272176     
   5.89452985737992        7.93046869448220        7.22060576035426     
   7.97802131212508        7.43706013576236        6.37728105870517     
   6.10630161391516        5.39585646576206        10.4129010385216     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4407889679148     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.52134997882238      -0.570641416123892        1.16288160731645     
 -0.604185007861660       0.991028416414158       -1.05051002111901     
  0.776079006768237       3.734674956163195E-002 -0.822447196128742     
   2.00889820317621      -0.168232791243679        1.84137965575031     
   1.34430820600021      -0.336510667250409       -1.06337071914497     
 -4.170901481799199E-003  4.582069695375908E-002 -6.859529094492516E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.51258327349400      -0.535543515081627       -1.25231025341319     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.173486641960414        1.55889513283857       -2.79784872909175     
**************************************************
     Configuration num.    325
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.78241952049520        7.37661224925762        7.61318950282562     
   7.01443305830989        8.01947857334702        8.43973997053492     
   6.42736203304307        6.44450052056977        8.03952318606020     
   6.04058156726942        8.07667324282157        7.19496245737093     
   7.98969799396169        7.35014441429951        6.40428842116533     
   6.13942052496832        5.44502633063695        10.4297599124511     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6967289868537     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.75189355875276        1.81503514056619       0.427360054860653     
   1.20482163296139       5.342229631252735E-002   1.01991606462440     
 -0.121724538954527      -0.567353427410402      -0.139180514252308     
 -0.857459146939823      -0.866886347540230      -0.262699200542134     
   1.56455985293146      -0.441362847403373      -0.984634381584080     
 -3.755507119828096E-002  5.639556755535323E-003 -6.248934037587760E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.15996159692062      -0.573301319957663        1.39451971214286     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.278986709043309       0.690744080882641      -0.620370034755387     
**************************************************
     Configuration num.    326
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.59522404089847        7.64901276427809        7.58129206917928     
   7.14853190537741        8.26442109901706        8.25091371200722     
   6.49456295686690        6.72056459869381        8.05514794407327     
   5.74919878725703        7.87798872283936        7.01249138660954     
   8.04102765972980        7.23024206298108        6.32377315973323     
   6.15913291298407        5.44536845186635        10.5511782791029     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6015697129089     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.09494405990978       -1.19573114510208       -1.11171238632038     
 -0.282835080709912        1.25672593854504       0.439801216947198     
 -0.425882822030841       -1.69072814287085        1.00749608399387     
  -1.19534052783671        1.12135123671774      -0.808064572282639     
  -1.17363378469781       0.417019699370875       0.608664216687546     
 -1.783400977152865E-002  9.164936166905381E-002 -0.136874271403781     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.26492991206007        1.47287358285154      -0.302243570667049     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.433943371939722      -0.738349510344574        1.64419870063070     
**************************************************
     Configuration num.    327
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.59401728864454        7.61113852088614        7.58788262080086     
   7.09600922054620        8.40800820790044        8.19944519524184     
   6.47560809415026        6.68783923418366        8.26829503025870     
   5.68278662749534        8.10212978898515        7.00872874662338     
   8.01747982835392        7.24524918138127        6.31420806533199     
   6.19475767503580        5.41484499086677        10.5451478835927     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6695501656050     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.499893956412731       0.687228246092142      -0.380669136422054     
 -0.540767722872259      -0.507124918300516      -0.366209521645345     
 -0.280094340358432       0.898938760548889      -0.961209869999799     
   1.70375565614586       -1.40591945598258        1.04566512220079     
  -1.37811639555931       0.212396632983764       0.862317804678419     
 -3.351895141933700E-003  0.115676604080695      -0.199933560121861     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.95857594868155       -2.60396897898704       -3.23796348817685     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.07528931335030        1.13237389064144       0.289522748138997     
**************************************************
     Configuration num.    328
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.65702243353393        7.71517930334158        7.64274418973123     
   7.00651823688148        8.64511217016678        8.22428152390848     
   6.50308023337930        6.75482484440515        8.25958621088728     
   5.95158973099290        7.84457147057026        6.91549980449698     
   8.01780686542707        7.20323465640260        6.34014932542912     
   6.15558744916474        5.41767446520682        10.5071445129287     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5933157729075     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.26646753123125       -1.37081464328210        1.65586571698131     
 -0.468636612848509       -1.42980161944707      -0.906323495170622     
  0.198433915562322        1.37296232469997      -0.264167280545423     
  -2.50571414429719       0.837162954756404       -1.40700161652209     
 -0.472559685503889       0.500644528271988        1.09071651205333     
 -1.745173605597570E-002  8.997804104432684E-002 -0.167160697574916     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.356976493701546       -3.31808851847473       -1.79662806462967     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.614806824701334      -0.872548522384712        2.12024797523862     
**************************************************
     Configuration num.    329
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.69057066121054        7.71072204724168        7.64463802591734     
   6.96441640404876        8.72021905890587        8.07344289941065     
   6.72810252606706        7.00432774431979        8.51407736468420     
   5.66634942911850        7.88476995760003        7.25001359845878     
   8.00139840982986        7.17114432570213        6.31322990255995     
   6.16928842622514        5.42040511621771        10.4963451013914     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7431478990054     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.754795466880359       0.796412484832989       0.538448851609494     
  0.398347340047802      -0.744408942637142      -0.680191436996714     
 -0.121438102034531      -0.207174490703989      -0.668612113254944     
  0.574442597071355      -0.723519031716427      -0.434219260873013     
  -1.62180322773880       0.738195226862974        1.36336398418011     
  1.498773205441669E-002  0.139648853976506      -0.117779290296712     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.92988144321202       -1.88516025085018       -2.97163987091562     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.31089197235341      -0.702087364787461        1.94602010160108     
**************************************************
     Configuration num.    330
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.06322630702630        7.43686199855298        7.77286571661631     
   7.17532642758448        8.47328293070170        8.14481257708769     
   7.55032918745259        6.60691618203059        8.35705869418217     
   6.07707029771912        6.96567283821067        7.35842594924177     
   8.20426918669704        7.32208934529681        6.34383166909134     
   5.71798903619521        5.49453745183834        10.4203753020600     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6633915859995     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.454395587655528E-002  -2.48534962321806      -0.964061573263190     
 -0.657543015899388      -0.653458013366460       7.822657817570457E-002
 -0.959609469895773        1.16805820161280       0.510151669625844     
   1.31610312349769        1.51658687542323        1.11802143743619     
  0.183293228099444       0.413645191756839      -0.655591719972529     
  3.549236621759159E-002  4.163554397602202E-002 -8.532358466060092E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.01468101706961       -2.82235351582672       0.183035701274008     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.546225886861353      -0.577110808245928       -1.34762554169705     
**************************************************
     Configuration num.    331
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.25798802980109        7.29211540585810        7.84113960457119     
   7.25765025152804        8.10259011058230        8.58306632044068     
   7.60664490241230        6.40703402396373        8.46939923489218     
   6.28985722106977        6.91491388366874        7.62569541823715     
   8.13931064711771        7.47211198780081        6.23494173607642     
   5.68722753969833        5.44612971140306        10.4369280865289     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7826863639025     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.00678755976856       -1.80412500662793        1.16615163657341     
  0.121208489572103       0.550863969163223      -0.805936968294982     
  0.401526804068983       0.711568017522080      -0.886370317934143     
  -1.35957399197714       0.245680098782821      -0.454984910245929     
 -0.253984874131509       0.208105597739398        1.10510417584058     
  8.472794327370831E-002  8.656958777490223E-002 -0.121491357273506     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.508728766257355      -0.889109130846179       -3.27893860017809     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  4.285718636022670E-002  0.674279311722204        1.20940743951968     
**************************************************
     Configuration num.    332
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.26998946788349        7.19780850472922        7.84914959403200     
   7.12494284441610        8.14342327446092        8.29943274243192     
   7.94331049306836        6.45548476125135        8.35512035286397     
   6.24318162057655        6.94443287046864        7.46498731694267     
   8.16366501686423        7.54557060990396        6.26920756967452     
   5.64549813760024        5.39456800988662        10.4472185302721     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7917016143888     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.184927264612570       -1.09299715490172       -1.72043895909986     
  0.363650531439482        1.05103697375032        1.06530345591816     
  -1.35106052424452       0.549179849630074      -5.684258320939185E-002
  0.986414977815530      -0.769192609843675       0.828238119136221     
  0.125868771051795       0.181624204735978      -1.852450653523448E-002
  5.902904850488933E-002  8.024773807517384E-002 -9.715920052636877E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.29508030846724       0.117112894907906      -0.445508679214316     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.942069896752499       0.928044914993221      -0.817349338112272     
**************************************************
     Configuration num.    333
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.21097325894025        7.11293459280976        7.79220662612302     
   7.23644711313966        8.15253303103990        8.24382819216013     
   7.85696874840606        6.42842266691084        8.27007491182249     
   6.33066725936029        7.00458858375930        7.40030747738661     
   8.18108230819844        7.59646313633137        6.31051340792401     
   5.63854256169439        5.36885841380298        10.4425790243545     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3293384965998     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   5.16745946812262        4.43581109021156        1.18437425478022     
 -0.248300673936634       -1.38552607465367       0.516621920032610     
 -0.250348449556415       -1.19866600857339       0.870976072993514     
  -5.25454685283979       -1.85247179474801       -1.56370458235569     
  0.518150715732199      -7.608485549469061E-002 -0.890252431121135     
  6.474278809000285E-002  7.679612466554714E-002 -0.117500434559485     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.96202588101312       -1.07810591571629        1.71727633852558     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.563062854794074      -0.100087390580428        1.17373099348960     
**************************************************
     Configuration num.    334
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.24636536041477        7.17279060538753        7.81408714507001     
   7.29082757720000        8.02666131657069        8.48504790903274     
   7.58667603380161        6.18749246444572        8.35576257135348     
   6.13667799685382        6.86480724047278        7.36456467624622     
   8.15511323588669        7.58324725974776        6.31457851702179     
   5.68720675172090        5.40466248358860        10.4064630129674     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6482616790311     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.43152788337122       -2.97006329942776      -0.739007729882045     
 -0.346937357960726       7.795439596697899E-002  0.103568805696860     
 -0.285491672133137        1.77131037720306      -0.961280563834535     
   2.53062335078888        1.12116476593160        1.65423708204996     
  0.455672818444195      -4.243241541663741E-002  3.967489245606287E-002
  7.704841732578327E-002  4.136727431480990E-002 -9.532459293277226E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.89094357296535       -2.44273703862479       -1.74592511675617     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.694000317177848       0.658861259377901       -1.80511742105617     
**************************************************
     Configuration num.    335
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.26425796212136        7.12466410093239        7.78494025343783     
   7.25233865915912        7.90250648382362        8.66244220661277     
   7.52963182446782        6.17479394186692        8.42650408642029     
   6.26578170760057        6.96454925612174        7.62583336326820     
   8.12305132966065        7.58553861510940        6.30501838825769     
   5.71036617327106        5.42181606840244        10.3827923803400     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5958027979236     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.80582952089033      -6.933170737264713E-002   4.22924079923468     
  0.461799506327660      -0.653236834251561       -1.78284088153934     
  0.307676805556601        1.15648831977895       -1.60507934738267     
  -2.78678068357420      -0.343870747905365       -1.06596837679711     
  0.126876515181834      -0.155089196824433       0.332988983112619     
  8.778605182024450E-002  6.646614955114941E-002 -0.110044515175435     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.10812439313474       -2.09936744340393       -3.32343691601887     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.377945961805448       0.606120666376885        1.03667489577208     
**************************************************
     Configuration num.    336
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.32209517296607        7.07225601879911        7.80429560393524     
   7.32358041440859        7.82735092883648        8.58378412529999     
   7.80130157200421        6.12901412876745        8.20721187180016     
   6.12624635440672        7.02989317001369        7.71464599225082     
   8.09269831199882        7.59001968628679        6.30506364619201     
   5.70391521980965        5.43979424854615        10.3938868252807     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7473388456738     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.67921754336633      -0.894074884152671       0.974172407242565     
  0.861062953730200       0.501052435312470       0.230112087673932     
 -0.856049557842650       0.830403277850465      -0.517835005359499     
   2.45318625198307      -0.749261398530024      -0.303164816237078     
  0.178488551399238       0.245832963958878      -0.317103375106662     
  4.080784914184279E-002  6.372872215520388E-002 -6.577832761937104E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.50245422002371      -0.826471368254910      -7.739543660341552E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.25919091943208       0.568158258958715      -1.692212252553850E-002
**************************************************
     Configuration num.    337
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.36384321217414        7.13206581775112        7.87667632266306     
   7.66207263689958        7.87393589676392        8.52487921578456     
   7.74516793885224        6.24318924494899        8.10699628786767     
   6.28222001757586        6.98646678888131        7.64083281138440     
   8.08718701649239        7.57934041955130        6.29009506546268     
   5.65819157168783        5.42028208989753        10.4040444227449     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7127396439221     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.78238540256855        1.35524439330758       -3.11469746754396     
  9.794095412012387E-002   1.72614942602180        1.76633311263634     
   1.62047235192090       -3.81609958802923        1.25609171509635     
  0.596716504812992       0.460502918173641       0.810473642552412     
  0.404532575226018       0.216169656626384      -0.620057362900708     
  6.217837880447757E-002  5.788324133837393E-002 -9.876709224853683E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.342662567048019        3.69413723520547        1.44233311402273     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.27347725567591      -2.689646673069365E-002 -0.134221477047788     
**************************************************
     Configuration num.    338
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.36871090987177        7.19956287687644        7.91214965565863     
   7.85348498112215        7.99166702408414        8.64409830194048     
   7.84840046770374        6.08318746781714        8.07360570563276     
   6.29587569687729        7.18560677972857        7.75092177656601     
   8.08992667849195        7.56550801627321        6.25683524700888     
   5.62771469212776        5.39797325829392        10.4087079980058     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5724060356520     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.15254218623796       -1.58152228577694       0.608697118658859     
  -1.36645484597351       -1.64869772003385       -1.22828034660970     
  -1.63339065064927        2.77814810541637       0.264302970304226     
 -0.170741124273031       3.022982970627784E-002  0.579001719126140     
 -3.339057841424104E-002  0.356464355417675      -0.127882181724222     
  5.173910107680443E-002  6.579010888539316E-002 -9.559109256628293E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.75369821248035       -4.54551249271993       -1.23749678533479     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.584751838326807       -1.05152624712095      -0.921321445522975     
**************************************************
     Configuration num.    339
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.47224769380073        7.21641593738987        7.97006910898468     
   7.82200157078006        7.88194859789673        8.66742001946873     
   7.74916945822194        6.28085031078777        8.17368907426211     
   6.39969124784669        7.37103320476395        8.05633121358426     
   8.08653515235807        7.57231108257960        6.23094313734351     
   5.59830550449391        5.36232821429079        10.3786918876778     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6572494206407     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.93343690233502        2.27994810682281       -2.72674098159389     
   1.74431985960586        1.93866588103100        1.48499530535517     
  0.928921699418339       -3.90029263148552       0.806453517560123     
 -0.440406381316077      -0.464301610575451      -0.612008644845477     
 -0.385422720010540       4.491814320203077E-002   1.14299201155170     
  8.520918666398927E-002  0.101565275884731      -9.439810202928871E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.337996359557888        3.76626589921748       -1.37917176269835     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -7.504287565857119E-002  0.668693464953136        2.10850287547264     
**************************************************
     Configuration num.    340
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.50893502203966        7.28513775831399        8.03760088751126     
   8.14935415753697        7.89387507173183        8.58988072866362     
   7.47556284051963        6.29302317105606        8.33731474675610     
   6.53359090493799        7.54054982035685        7.93328812371322     
   8.03553619292951        7.60685441179754        6.23145570290202     
   5.62099689113835        5.28811925338559        10.3584277054060     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6260397309522     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.45021888694128       0.343093514556539       -2.55822382198901     
  0.819064673788522        1.13464373395580        1.15485271501616     
  0.579557987585147       -2.41269799722317       0.282454272249236     
  -3.04247470366596        1.40946005469440       0.350159969516033     
  8.350522403826917E-002 -0.569503290758031       0.894128626092612     
  0.111702764760809       9.448351137804485E-002 -0.122587845151003     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.50371730633047        2.27264259250169       -1.50358592860536     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.971703908672994       0.974144536798229        1.01276768630474     
**************************************************
     Configuration num.    341
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.50894292919817        7.26513152596988        8.03302200077546     
   8.26462549015270        7.95612786570045        8.54968942608750     
   7.53619163568997        6.14221335711575        8.25987767700079     
   6.33903717232082        7.75200230238427        8.08535792518147     
   8.03266528112305        7.61733913692346        6.23744100622431     
   5.62544357485727        5.27401307085177        10.3510792655698     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4465099967308     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.84475005427959        1.73105013157709      -0.450832113080464     
  -1.18713563034453       -1.27352388510336      -0.112886939033526     
 -0.109853972656788        1.57529644444217      -0.170999407834887     
   3.31190428717465       -1.62136013620927       0.147685315195590     
 -0.272899127698934      -0.471760491064232       0.695681779488548     
  0.102901489909602       6.060588549831326E-002 -0.106759373630630     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.19882961434947       -3.92361147687678       -1.79426992345365     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.562459638279176       0.604492850836009       0.295524914581819     
**************************************************
     Configuration num.    342
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.43717773651652        7.29792189862164        8.01990078113066     
   8.19155328401279        7.86580486476799        8.50842841559878     
   7.58804034542618        6.25415459667554        8.18018336711376     
   6.54097770105170        7.59035083893454        8.12481687145268     
   8.03405965318139        7.60133557993680        6.28973729480519     
   5.63307017795809        5.29075717189809        10.3101244175290     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4735908175251     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   7.05160257593076       -1.91100692237943       -2.09245825082018     
  0.307798299418898       0.529926741789960        1.17626569226668     
 -0.193501015423043      -0.860363538770512       0.344914899374255     
  -6.78469414389937        2.21572535564116       0.724653339128941     
 -0.451867480972802      -5.242440477309648E-002 -7.230309209277774E-002
  7.409264091354618E-002  7.886375995625017E-002 -8.125127320386052E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.87850296739012       0.986121948596734       0.211417474525850     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.75057541764001       0.616508615365180       0.374031116174100     
**************************************************
     Configuration num.    343
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.45019989809908        7.32414677179023        8.03766615607392     
   8.20300399546348        8.05223873180188        8.48864314360805     
   7.60467460961447        6.24915088083305        8.23260077734614     
   6.25433934353331        7.58618596325166        8.26709594379522     
   8.04220141975285        7.59818005397750        6.30434016295163     
   5.64239522555949        5.27002803991156        10.2747020545529     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5435422727264     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.21719494848676        1.31415036928464       0.265516774703046     
  -1.29243871281244       -1.15896968893659       0.436643614123548     
 -3.569494183845494E-002  0.454504592519946       0.325164099252890     
   3.16165263642785      -0.552069898201568      -0.825953975379990     
 -0.668952598073626      -0.137345318642332      -0.116597259464436     
  5.408267705115222E-002  7.951015425001312E-002 -8.403522914598317E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.32938302433966       -2.04480735203656      -0.267189489169294     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.345530673106980      -8.847690189720439E-002   1.35160404043026     
**************************************************
     Configuration num.    344
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.40350062228857        7.46186806174744        8.05765425986611     
   8.01190136222206        8.04146382867024        8.68324786618785     
   7.55661092472245        6.43969720238023        8.40446192577192     
   6.42382622806832        7.54328045066495        8.25334783572720     
   8.01070884615479        7.56377479025419        6.27918532345858     
   5.69560509536817        5.24619371513283        10.2632385428920     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6193374216311     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.40748954740559       -2.24463125562865       -1.48455482165861     
  0.978850858338232        1.43939048699540       0.628964480196419     
  0.339417881821669      -0.525936473274561      -0.269089350114163     
  -4.05334101674881        1.07712617073417      -0.165397795667907     
 -0.748997660520269       0.145743786405036        1.36634794974633     
  7.520309150076657E-002  0.106846823602129      -7.607704148111519E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.17291574481515       0.601174159471282       -2.55548277548854     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.332050507999894       0.867199342749850        1.36598949173386     
**************************************************
     Configuration num.    345
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.00606520484348        7.48178684306080        7.87340246625231     
   7.70615326790456        7.69044977460560        8.64346686232673     
   6.80839811766397        6.50846893065875        8.21490122726219     
   6.09202687488566        7.99915540195152        7.93475337304750     
   7.77626112080919        7.51477226385058        6.21412348587188     
   6.18196034793597        5.27375539424972        10.4370882626959     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7816972966741     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.06259251029527      -0.458511073765126      -0.771473999817073     
   1.04440801265910        1.31819932248128       0.538894117300041     
 -0.664694807525871       -2.24006547038939      -0.232990726600748     
  -1.03879867743899        1.21580772653758      -0.239181287110467     
 -0.427534876618760       8.858252493181998E-002  0.781106153739437     
  2.182656818499212E-002  7.490086552525155E-002 -7.669357638535521E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.804753250415251        2.14218789082019       -1.44279674860159     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.229542398304517       0.385177455908084        1.21144658901905     
**************************************************
     Configuration num.    346
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.05374944238214        7.38456320920473        7.87231728297962     
   7.78097122397255        7.48723771298213        8.68389285511267     
   6.56934720011153        6.28563941749637        8.14079876304194     
   6.17393038978346        7.96555412522410        8.04156969757953     
   7.79481662217823        7.63089002112364        6.25902719111653     
   6.15421670910841        5.22947024975373        10.3863631763832     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7289978788760     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.837963043587338       -3.37447973378015        1.19309381156443     
  0.158871918168924       0.333043911606818      -0.207040735663168     
   1.42965820180439        1.86866072499885       -1.01544642019363     
 -0.470199037831001        1.21970630955020      -0.178136541869947     
 -0.256245159431021      -9.398943834418284E-002  0.308827530984631     
 -2.223044496418728E-002  4.872696342963831E-002 -0.101521295682472     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.823342027877194       -1.82419179325293       -1.47174644462569     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.70846803400371        1.19308723080704       0.760653356672478     
**************************************************
     Configuration num.    347
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.04996943969999        7.42316199950393        7.95607995736922     
   7.89118672408202        7.49114547025243        8.68744878123007     
   6.62669806178411        6.32473316784691        7.87706168952717     
   6.29278816218724        8.29204299786021        7.89468211636882     
   7.74314134276445        7.70542985490201        6.35144476667065     
   6.18293565787762        5.11058773098243        10.3000137108263     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6391756515252     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.26203977954267      -0.786686921549313      -0.524642976770044     
 -0.971074652504055       4.821613103162997E-002 -0.162447881477749     
  0.418016585291537        2.22464880629578       0.921995843957346     
  0.722179758011801       -1.60548268802188        1.30481902057735     
   1.09456061035892       0.125460282292460       -1.49773255766798     
 -1.965047233266843E-003 -4.794536130436882E-003 -4.138072029161555E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.21524523286291       -3.97597915594893        1.54561819990619     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.366957550219287      -0.194572809747715       -2.32063303126616     
**************************************************
     Configuration num.    348
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.28905232626462        7.51691209957189        8.17998015176162     
   8.19558096461997        7.26238859973716        8.73456013161582     
   6.38796088928188        6.98919308928984        8.36776410278893     
   7.13020139183679        8.62118720809745        8.67538211281404     
   7.66298198641301        7.82859091603210        6.43559995708021     
   6.10567997336980        4.89094472938436        10.0284327309173     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6563856490691     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.894733311797768        4.57900471105693        1.20551403187340     
 -9.781172814361563E-002  -1.00675579990820      -0.347297266602346     
 -0.613721351635810       -1.26298147230765       1.497895332312034E-002
 -1.893207932289482E-002  -2.06904323304203       -1.23300853773176     
 -0.128568801454610      -0.296184281861556       0.354166756468455     
 -3.622711786236776E-002  5.630844482872291E-002  7.659526097623556E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.105383262061484       -1.96336442521244       -1.69213836659516     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.339961715010037       -1.06759717827047       1.980769150969667E-003
**************************************************
     Configuration num.    349
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.27596776850043        7.54786960141595        8.19546947905511     
   8.18944449896813        7.18019717692447        8.70403192598899     
   6.41221809608568        6.93489648471705        8.24791701068755     
   7.15397890030697        8.51984626273917        8.37853760998423     
   7.64324231953265        7.79576934571247        6.46567531126493     
   6.12630712154763        4.93340318131013        10.0309531257962     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6435219691009     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.99331791217824       -2.35894600482586       -1.06735950608691     
 -0.657317457436253      -0.272585492882961      -0.173619530153750     
 -0.712033217387957      -0.854890732183372       0.592939066921932     
  -1.04220272340700        3.85874444218292        1.93059353941352     
  0.454024307706231      -0.383949696967711       -1.29359874100902     
 -3.497955112991161E-002  1.108748094566075E-002  1.131223416465367E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.222522774005152        3.38108993463274        1.96968534861040     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.132165958894100        1.14567986051579       -1.28054208563345     
**************************************************
     Configuration num.    350
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.30613244769058        7.55333946477757        8.19290720551011     
   8.19921844063657        7.01310723387898        8.51409270870876     
   6.42833328027257        6.82597822725098        8.27830839221688     
   7.01046227284693        8.72049056762144        8.45643986322582     
   7.64073644253995        7.77590968096980        6.43070079842101     
   6.12854714073031        4.95778695284351        10.0737044760044     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5617378858622     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.98794206818882        1.62999958464408      -0.615136595618403     
 -5.136835530588495E-003  0.646957603589146       0.897790751135514     
  0.880539151918955       0.934509962831258       0.271230916788396     
   1.06044341342481       -3.18258494944731       0.339039589773569     
  6.708509426370769E-002 -5.887371477078607E-002 -0.851372147621188     
 -1.437952253490026E-002  2.744617417608219E-002 -4.145076632714852E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.48397549032560       -4.93390409228008        1.32656017308346     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.589947659905241      -0.326550707248112       0.213083139204172     
**************************************************
     Configuration num.    351
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.33438604828485        7.50754678855325        8.13041256734250     
   8.15283202778529        6.94682353092411        8.55607607908273     
   6.55359206297177        6.84024036050361        8.39935829988830     
   7.14741389380238        8.35041139368960        8.85301643134509     
   7.61846011960499        7.79301604523954        6.34165924703842     
   6.12298869737897        4.99191230563672        10.1365647045240     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7417303114287     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.540565515154222       0.647198129217937       0.953540608589124     
  0.958865635526040      -7.726671685394533E-002 -0.208827584995027     
  -1.52367148631734       -1.05943012107040      -0.644679337122781     
  0.374252479029967       0.270220937582337       -1.34006701247420     
 -0.362708773769660       0.135145234988661        1.25717278795657     
  1.409879209008982E-002  8.349251523298316E-002 -1.606946996814940E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.09869888430062       0.241753149444540       -3.64307621167856     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.586853709238688      -0.143348364238090       0.892289556176737     
**************************************************
     Configuration num.    352
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.35207212007701        7.19195220027677        7.94298936998991     
   8.29689714602197        6.62471104639831        8.10962808569510     
   6.34137716851210        6.82028559501963        8.08665322516218     
   7.39566540207675        8.16169603322982        8.51150411335771     
   7.44314277225851        7.84459554997673        6.33751601962769     
   6.27707419962209        5.09216633913882        10.2973416775050     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7315042605746     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.647476562964860        1.83646516320908        1.31056408158372     
  -1.19903068178625      -0.257168903213185       0.278455943298622     
  0.325002869369266       -1.04369697316871       0.365676794317986     
  0.120533663466735       -1.02570362035775       0.368037285763244     
  0.127370632019251       0.478100369127972       -2.33267272095002     
 -2.262915395456556E-002  1.177810104610226E-002  1.017064118573899E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.85222565899817      -0.645708543539534        3.43735166967939     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.730188168464209       -1.35841554842742      -0.289622107062868     
**************************************************
     Configuration num.    353
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.27086421716359        7.30955925611759        7.97320424883199     
   7.93507510463757        6.46509659675741        8.22551137980835     
   6.38419181590030        6.68255571582740        8.20443856723849     
   7.50266228943998        8.18480518234515        8.64727100405966     
   7.49328895269025        7.83948225882515        6.27739954970881     
   6.27238029803254        5.08064146684723        10.3159604606147     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8317343775680     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.604164283097575      -0.604796395283702        1.14713781934146     
  0.833085328343252       0.483371509884898      -0.277527688969457     
 -0.668702386954633        1.11860085625129      -0.246103682495813     
 -0.614236011927789      -0.910719528583897      -0.522742199340308     
 -0.172496315044280      -0.128349644989702      -1.504819574701959E-002
  1.702393266637503E-002  4.315046340923462E-002 -8.695763739872887E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.335489478314029       -2.38649707637402      -0.958694443393944     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.879121746148339       0.125465810563874       2.108294499701575E-003
**************************************************
     Configuration num.    354
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.36661234328276        7.33262784134250        8.04433877972447     
   8.31983835957043        6.96683358463627        8.40621687196326     
   6.60349590070556        6.57217028543606        8.29591365006075     
   7.22331017446171        8.40401045308556        8.34615789906768     
   7.38929820286485        7.89305103195234        6.28518852965399     
   6.31645576799173        4.96759261412677        10.2865203013475     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7491971353868     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.387256885790986        1.86430466493177      -0.207949719066045     
  0.555798209553417      -0.112078748039850      -0.334201221255574     
 -0.130562033100489       0.405067987347405      -0.147240224987967     
 -0.295650800728157       -1.29778448418450        1.18231827138561     
  0.243421032974886      -0.920198833035182      -0.413153380605188     
  1.211974019644182E-002  6.077512891806551E-002 -8.108043843098384E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  6.921287518526745E-002  -2.62292674587626       0.339475369583180     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.294800006030668        1.36866117932364      -0.275863922931960     
**************************************************
     Configuration num.    355
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07758934177417        7.42605914257968        7.96565239169449     
   7.99326083980638        7.79922648587985        8.45191486906728     
   6.97977498886604        6.29960556650031        8.19224702233263     
   6.28371021591785        8.22060652455388        8.30517037916184     
   7.39470005187350        7.59580031020878        6.15208571614077     
   6.48427340510730        5.20133739503352        10.4546545835155     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8065779984463     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.135017452904692       0.402895266941564       0.375907793118036     
  7.704846840032722E-002 -0.286312593285680      -0.108088194038403     
 -0.541139397764488        1.72056564274249       0.114111680617941     
  0.793791317006627       -1.95769306345047      -0.776261848126250     
 -0.224886118788147       0.116241964588548       0.458689042565806     
  3.091843531836538E-002  4.152676861792748E-003 -6.560003408822959E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.06954533995968       -3.80945916231099       -1.48592218618338     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.06080749121724      -0.512401900320961       0.639076475231439     
**************************************************
     Configuration num.    356
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.11094672694598        7.46841486734281        8.01752248653339     
   8.09259890331739        7.86119468903542        8.33218558452559     
   6.85839225948718        6.46238759329927        8.09428667057724     
   6.37272531478416        8.16999996585697        8.23479795088825     
   7.38571784995078        7.62509599566093        6.14896187993676     
   6.47628759720592        5.14295628313218        10.4645810735034     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7681445540964     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.45593861128365        1.33645854852931       -2.27020343418925     
 -0.355000196734938      -0.776329408256740       0.586179767748914     
 -0.237215713958497       -1.78941862601346        1.02395983001654     
  -1.60437176868545        1.03046506650265       0.534455377226134     
 -0.258626825235831       0.137963203294212       0.206161599092830     
  6.086400979705561E-004  6.199288394947260E-002 -8.043150075640024E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.206586341734960        1.38406364130089      -0.499260780896963     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.986190683346765      -0.185878328855696       3.391398564842009E-002
**************************************************
     Configuration num.    357
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.11548145515592        7.46205026353098        7.99491287617333     
   8.13412233172142        7.66874917132509        8.44607899301143     
   6.70720336350902        6.41943616511331        8.37964238129016     
   6.44030773499942        8.31444966894367        8.40836806035802     
   7.37965512885611        7.62960716381732        6.13310936148277     
   6.48437504178089        5.14829722861393        10.4396219919244     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8086814907945     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.154429484969385       0.221234207244621        1.22801853065827     
 -0.889974751327671      -0.465409297129748      -0.487767117751543     
  0.726250026423522        1.56947543349635      -0.826017765526592     
  0.755326542432719       -1.25307805441872       -1.07065708967642     
 -0.425898966611739      -0.136694618076594        1.27453127915990     
 -1.169584769071338E-002  6.397858799337586E-002 -0.117064204155374     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.18990640356205       -3.21819795488690       -3.66397362082037     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.323084178100916       0.320189860344401       0.902867441739531     
**************************************************
     Configuration num.    358
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.89040911380742        7.41710985233693        7.99096566519643     
   7.45761056134749        8.02460384230208        8.60173907062823     
   7.01481114301509        6.37771883763017        8.22023798435492     
   5.86819862599952        7.41875201957448        7.95025568108028     
   7.41251605583917        7.77416617042713        6.22543790878996     
   6.60739325595767        5.06817452348714        10.3877125924138     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7202453405937     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.16737780422001       -1.60030294401679       -2.56426799789387     
  0.779555155229971        1.53076234070183        1.45634239933410     
   1.03634305600962       -1.00940824960554       0.167204431644145     
  -2.86857411131672        1.20416966972613       0.277794140613087     
 -9.198075756534030E-002 -0.172353609109300       0.724171722082319     
 -2.206435381817426E-002  4.682126378586898E-002 -6.164724834573793E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.61817256625856        1.14774086076286      -0.823710885492847     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.545048781737859        1.04000181630615       0.885147793476282     
**************************************************
     Configuration num.    359
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.91481274314831        7.27886333354205        7.93049104587701     
   7.31140889832369        8.01929502543976        8.50204025263927     
   7.37862572044574        6.31407676587517        8.22148711404342     
   5.89900645842301        7.48468978231763        8.05149890675937     
   7.34058367830830        7.80342126964089        6.24433954713310     
   6.65003687844652        5.08601045507099        10.3890625559241     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7312291894332     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.07342066403199       -1.34881298706883       -1.51955240316247     
   1.83351971425781        2.18985865009659        1.99865514950420     
 -0.854114910287114       0.153427228885880      -0.238947128795588     
  -2.12196422193218      -0.822529381237322       7.825601052028813E-003
  3.821206037240988E-002 -0.188283781014943      -0.243864541923744     
  3.187010703270168E-002  1.431618840728068E-002 -4.790537419487261E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.73322939282243       0.560449376226095        1.02338305525998     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.54837012401753        1.47413939171241       0.524081727660825     
**************************************************
     Configuration num.    360
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.95319905983315        7.21834469520565        7.89787880443709     
   7.30709076174290        8.07630360813959        8.66251345210428     
   7.37638497216166        6.32294386649003        8.28417495346979     
   5.83776339199993        7.32098583646815        8.11814799852547     
   7.29965964631195        7.83394024775656        6.26569778630390     
   6.68369348044152        5.08427251530645        10.3542294412833     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6972800826143     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.48859922918757        4.16619526559348        2.64238998894557     
 -0.225410171559126       -1.64916175666747       -1.51498083314280     
  0.408749730841924       -1.37034388152321      -0.206225215220131     
   1.10098301445378      -0.794968463205874      -0.661002945012491     
  0.178092319894429      -0.344894537474145      -0.275659969476054     
  2.589952132511001E-002 -6.466149367484897E-003  1.463540334563629E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.52416853446107      -0.911530971886468       -1.15313365771949     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.365484351786801       -1.25554974745515       1.126913453121994E-002
**************************************************
     Configuration num.    361
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.87324468505577        7.18590440131441        7.88030074701318     
   7.36704337234516        7.91790999465506        8.71144681236579     
   7.27880783817838        6.21803458156523        8.02490212233908     
   5.75598978764105        7.06192092710551        7.88780698603157     
   7.32419402872600        7.90066471624927        6.38622173650012     
   6.69634992471832        5.07274066219872        10.2769506747896     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7064858094120     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.375953810561036        1.94903020907937        2.77438861050916     
  -1.69200098647614       -1.84707915569334       -1.43654715476380     
  0.658243491496419       -1.15258910942934       0.161001999137972     
  0.870329169328210       0.450489450234556       0.507202496811122     
  0.555746558490003       0.679242005057140       -2.06770347315437     
 -1.321372523037975E-002 -8.076101388273986E-002  5.930385921633662E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.71811128648178      -0.133652465704896        1.57466301944875     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.43070703772715       -2.63931221542065       -1.98610753130963     
**************************************************
     Configuration num.    362
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.82026371195477        7.15591434797732        7.84384515148462     
   7.11709979511462        7.61956681318227        8.66954215071912     
   7.27815562506993        6.16093056575525        8.03122291616718     
   5.74258052801903        6.99903777382483        7.88808640410057     
   7.35421907670107        7.96438666863841        6.43110574740551     
   6.70661398112932        5.05457766341921        10.2474047595924     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7241395238138     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.22714137728857       -3.52289234692424       -1.34264260735434     
   1.14808098878644        2.64231955381190        3.60712098772911     
 -0.149989214951856       6.645719321555103E-002 -0.638666762727308     
 -0.218780692082983       0.121342585937364      -0.249358291586871     
  0.453380722470824       0.753450047608265       -1.45090905632381     
 -6.926499694550978E-003 -6.200915305707710E-002  7.787704706871508E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.137438866418851        1.25602046709885        4.31419152385408     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.00770305118518       0.928852933858888       0.234807365506630     
**************************************************
     Configuration num.    363
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.79457295591334        7.15399860214594        7.83146146313851     
   6.95391653033000        7.63612299832123        8.94692023319450     
   7.28474124716375        6.13171239431813        7.99160867494378     
   5.69205039560905        6.98185435756359        7.85251656910280     
   7.34772869446522        7.96517230762063        6.43069983601815     
   6.73933500664264        5.05696654368385        10.2348966287820     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6436321349322     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.475218467410088       -1.56230070075418        4.46798014672450     
  9.272281624953289E-002 -0.511750086781113       -2.74726488361306     
 -0.555952795750145        1.13292206614997      -0.360431054293412     
  0.517026337264471       7.484288141684220E-002 -0.480970390423993     
  0.442156479692504       0.948447254493679      -0.985360780384965     
 -2.005940881128814E-002 -8.346474147911501E-002  0.108331446200520     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.05373980912010      -0.869626463268044       -1.72326600672123     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.849908808738099       -1.73971091536495      -0.588390469203256     
**************************************************
     Configuration num.    364
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.72468792353413        7.24975229218325        7.91501487457577     
   7.11727039735458        7.81514218321034        8.76301276720068     
   7.33416815207837        6.25548835335518        7.94950370756861     
   5.73199022698584        6.85606928900087        7.69809358317768     
   7.32085807131154        7.97253456803429        6.41088872516338     
   6.76849675646991        5.00218579126307        10.2585930591615     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6821295338173     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.26226856954601       -3.16317978756110      -0.545268525666757     
  -1.03363120822896       0.136916580586054       0.179123405721808     
 -0.938762760980780        1.39733779271279       0.416565163460873     
 -0.472981953102902       0.754444297765216       0.873279912021169     
  0.193655643662939       0.903846675292193      -0.951533502284403     
 -1.052875632173188E-002 -3.062312736792959E-002  2.774114835134211E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.903976844652282       -1.26390009244668        1.00426280275169     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.642627826024642       -1.28309300000094       -1.01935489254195     
**************************************************
     Configuration num.    365
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.82754008920112        7.18040793469942        7.88509627513855     
   7.05488786016121        7.89029092232164        8.68428575899817     
   7.26947595957109        6.11081170836273        8.17372015722670     
   5.74328936256190        7.21523958957483        8.06461435891174     
   7.25966870560754        8.00317178952009        6.37552958054604     
   6.80463801398976        4.97053223529669        10.2607623932204     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7460565234819     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.139922456910033E-002  -1.01249532003332        1.90361966243693     
  0.964547293438175      -6.049079473799770E-002  0.243360692755979     
 -0.786629196998961        1.98853175892132      -0.792112459568770     
 -0.246638349689263      -0.710658683946389      -0.829477119284486     
  0.112184475687757      -0.162719672746655      -0.521374789528457     
  1.889380340307364E-002 -4.266493560799791E-002 -4.121158142960725E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.363111001450197       -2.51809946321106       0.204323816043843     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.43453467200939       0.542690664022621       0.346446784202915     
**************************************************
     Configuration num.    366
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.77147352340670        7.20078021238141        7.88911511587705     
   7.15458979147601        7.86730967928960        8.70819356892092     
   6.99786861113818        6.07792466887248        8.15644807378334     
   5.69922852679500        7.26738304358656        8.16840380510398     
   7.25116901940839        7.97752752053052        6.39036205473773     
   6.85040716343354        4.98958984189643        10.2352243140270     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7368620983500     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.435311314327662      -0.751315313400224        2.93897570492727     
  0.404727804365165      -0.798372250980097      -0.455362493438063     
  0.290228372967914        1.71428525015584      -0.751675123003895     
 -0.140122519573324       6.575137580194251E-002  -1.03983941887932     
 -8.829618221137726E-002 -0.146657894977939      -0.712915672209445     
 -3.218064368001050E-002 -8.281938523444780E-002  2.141057370591767E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.229809228817894       -2.64800704284378      -0.108236444763780     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -6.190886501666916E-002 -0.100714946913101       0.394598616349162     
**************************************************
     Configuration num.    367
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.63141685309348        7.23133092712152        7.87416863909046     
   7.19239918235815        7.32240600667485        8.86743486549687     
   6.35547500087410        6.17862905581787        7.82329400117008     
   5.84832925542242        7.97118170347054        8.17396211766571     
   7.38454800457662        7.93724767696262        6.41052895486119     
   6.80302008697248        4.99755245540236        10.2343670780536     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7571991792411     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.118495333490686        1.60278330621322        2.42249686323859     
  0.540533459788300      -0.419572391151654       -1.49283876713782     
 -0.215073918640403      -1.661634891755706E-002 -0.372174110156157     
 -0.419775764659102      -0.871550756436543      -0.732383092662528     
  0.260717421530545      -0.259596455722895       0.113202881286144     
 -4.739194978056253E-002 -3.263972091559658E-002  6.378065367525401E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.277987715216101       -1.18496025244945       -1.93172723967077     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.225553531658692      -0.295838172387552      -6.240312989090444E-002
**************************************************
     Configuration num.    368
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.69663388933837        7.20237557726139        7.88183278116499     
   7.62389763038866        6.71405255075701        8.31682364250255     
   6.03975248722638        6.44642607630586        7.51122767570368     
   5.96807577196746        7.97394408448076        8.30479095668320     
   7.43551538594992        8.01208945087817        6.43121326134747     
   6.71002835857295        4.96110418472854        10.2730146226905     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6924868559902     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.427632120377380       0.636552866508950      -0.148935118842157     
  -1.68141999660843       0.818517486227838       0.722649923342569     
 -0.319942201330207      -0.983722280064844      -0.388136858914703     
   1.62575373203665      -0.846630448041423       0.468684523480578     
 -3.891040496100497E-002  0.379073667207506      -0.633389365411142     
 -1.295832921618175E-002 -3.382365549131236E-003 -2.095012631280561E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.90334725944990      -0.446872251665439        1.04756177564935     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.11111950869654      -0.135794606192664       0.105774838629384     
**************************************************
     Configuration num.    369
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.72075123266772        7.12854830314352        7.83859595310633     
   7.06181113253529        6.18905062932982        8.17814831560665     
   5.72249769611219        7.03216927359185        7.44459595652750     
   6.70088073732917        7.97068656652507        8.61207295877113     
   7.44248032995265        7.90619050457501        6.49894189606290     
   6.70729255061200        5.08715059713390        10.2113050180647     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6655555648431     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.91021747910838        2.61044917048805        1.29104103030109     
   1.00734101154836       -1.11483320110501       0.569165878980879     
 -0.963109541040762      -0.462252728167961       0.499991001050047     
 -1.843554392535830E-002  -1.61195737067546      -0.298072030388032     
   1.91566657452114       0.779487518943202       -2.23876192879361     
 -2.998541464263936E-002 -0.200287948200912       0.177756225436955     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.94376357707790       0.211485967288124        2.57912772261510     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.632343072829553       -2.69406246613402       -1.78094720944643     
**************************************************
     Configuration num.    370
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.73045065124787        7.05213607400339        7.76479550597953     
   6.66861922671412        5.93010239604820        7.81295638662979     
   5.59617824718335        7.16354808908782        7.82840336721261     
   7.23029883110478        7.62730370652738        8.56146544712652     
   7.52640830699376        7.89997976750755        6.29367656080534     
   6.61924024181777        5.15910031588280        10.4442800890357     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6261654703928     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.51498228018645       8.612316194413266E-002  0.216565853317058     
   1.58896263574357       0.677698141533599      -0.118288793473507     
   1.06170492650265        1.01872525119825      -0.421025988821088     
 -0.330600980202188       -1.00068778034895       0.154125307626200     
 -0.727682787730721      -0.793631977425710       0.251275264899649     
 -7.619794372158240E-002  1.236792000160282E-002 -8.460450979147369E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.41068928162379       -2.24441673522916      -0.798970179012704     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.15095613356586       0.526648922005165       0.720048767952962     
**************************************************
     Configuration num.    371
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.77832459708217        7.21384165319927        7.91116459813336     
   6.94066600839421        6.19333671613113        7.77905157941373     
   5.66892268184538        7.27451248396035        7.78935908648497     
   7.14504692526150        7.62413688328231        8.89214703301401     
   7.33633343757889        7.81246987467596        6.34965057550534     
   6.77113408579298        5.16043015662141        10.3169091076561     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7082983830619     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.00542693582552       0.661735149069026       0.356324020780358     
  0.682065147974088       -1.94524157725307       0.761662232331687     
  0.487192345830802       0.325861978323469       0.734044199070404     
  6.183599400108125E-003 -0.186979985868046       -1.15071917572717     
  0.864205371666537        1.19344889039730      -0.809118730077826     
 -3.485515645968743E-002 -4.750145215930209E-002  0.109173055724884     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.480562180475070        2.03722148284894      -0.155123890475107     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -6.662688164866620E-002  -1.75333755093834       -1.44208787062886     
**************************************************
     Configuration num.    372
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.78002354838436        7.13329282706751        7.85970661382200     
   7.11568702257720        6.12444360781488        8.08871014187444     
   5.67621323920195        7.29608782235716        7.94323540932787     
   7.16134457279411        7.54424584336854        8.81886319182807     
   7.30858759633969        7.89031385721024        6.37063106308579     
   6.78149821712590        5.12063932558822        10.2803392120484     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8263381335198     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.13802200246859       0.428170602255393        1.99357776044268     
 -0.283096495633822      -0.812407491967672      -0.859797081236529     
  0.621897324661834      -0.631600092193667      -0.202914972351115     
  0.260935100904018       0.833814566795527      -0.590658233647319     
  0.533921169478094       0.264207589649124      -0.464863923378243     
  4.848592764656007E-003 -8.209015232481262E-002  0.122759716074646     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.904748936361584       0.836539552458913      -0.151735150996597     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.809275967342276       3.767743340603526E-003 -0.495018735812867     
**************************************************
     Configuration num.    373
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.96678293595804        6.80629642847865        7.65241793494131     
   7.01642487656523        5.73769905013229        7.29968271118149     
   5.86469208969634        6.91668068365867        7.65535559154071     
   7.36810924389782        6.94336403293452        8.78939516252487     
   7.73416937074525        7.97486443411177        6.49746362292627     
   6.26759920212277        5.26254784280836        10.3173537217193     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7809975509265     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.150863341877781      -0.720813782660831        2.10643161223297     
  0.867699679273362       0.835616291275390       0.287651553530334     
  0.318347839551087       0.707238331509534       0.146996808084912     
 -0.876027721265630      -0.530425411211762       -2.67640245998315     
 -0.123046679655414      -0.247503378714670       6.057822461471068E-002
 -3.603519604265476E-002 -4.653121964220747E-002  7.607908895327922E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.18027152625378       -1.46836377237535       -3.14525282668692     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.02668435795021      -0.626874398300986       -1.12299231871871     
**************************************************
     Configuration num.    374
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.04893026573288        6.81064805803899        7.69885053769783     
   7.22161888635244        5.75151369992894        7.29015896376197     
   6.00211542338607        7.04193667342708        7.65672629432118     
   7.14986743557036        6.89380761014788        8.71555455550818     
   7.74085300361428        7.96052168478353        6.48689371059474     
   6.22256061527597        5.26784170846005        10.3191311189818     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6790506274260     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.05363965018247       -1.84133573854022       -3.59397060003837     
 -0.139823544787726        1.43534727187424       0.838453122215299     
  -1.06587972625805      -0.244136896483354      -0.518275386543149     
   1.79808011307930       0.435333770572931        2.85442875207558     
  0.514808531848483       0.229490193938097       0.368336272739329     
 -5.249754936852501E-002 -1.589182695421052E-002  5.082134440617379E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.01744681088618       -1.62126124661522        1.68118290884083     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.654461505160324      -0.370157902833017        1.09375061813081     
**************************************************
     Configuration num.    375
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.04983484244068        6.80486382127522        7.69486401101142     
   7.39523921539935        5.86677110364215        7.40338228590366     
   5.93711723623514        7.07031189835562        7.54648923218662     
   7.22788689555462        6.85003592372608        8.91830633031539     
   7.74440807615983        7.93461217809873        6.48411043870044     
   6.20290564493677        5.28726069646124        10.3058556107331     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5334907619779     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.24285216041881        2.16724614162917        2.78451100504046     
  2.705206786266068E-002  -1.93109057390595      -0.576987877299637     
   1.40547588599498       -1.26105090666905       0.426794676507390     
 -4.748272404307882E-002  0.363304642362772       -2.71094465348612     
  0.847302635266192       0.675536949992881      -1.702513915921502E-002
  1.113102561647798E-002 -1.346304543140803E-002  9.291013361390124E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.40539682319705        1.64022237339866       -3.08169509548546     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.17199369693720       0.355259634882952       -1.14546914728975     
**************************************************
     Configuration num.    376
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.03040487282796        6.85149207225436        7.72727698167781     
   7.44047745082181        5.79791716665657        7.48803430686674     
   6.00338113894310        6.78611637477179        7.52836147521519     
   7.37063582083541        6.99887227627216        8.65591312436494     
   7.74376731550547        7.91796318734478        6.49706150413524     
   6.18861452887505        5.30539298627478        10.2984977147114     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7092397352299     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.06288009973766       -3.42274098514982       -3.98274000896865     
 -0.578914012888742        1.26034672264760       0.229714025110266     
  -1.65507270318363       0.237518790707634       0.319335553973292     
  0.819449144790086        1.26624686850896        3.75001956954598     
  0.377798985191492       0.724974627199729      -0.377384971258615     
 -2.783179333451175E-002 -6.513616366772110E-002  6.080078526832081E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.32966540786160      -0.731908913010597        3.26050935609504     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.17116791818770      -0.182789442113209       0.661768757043685     
**************************************************
     Configuration num.    377
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.04389709442392        6.77040079429243        7.67834795457153     
   7.42885493827392        5.78020934649882        7.55447655742936     
   5.99020516948006        6.65178267324828        7.51365760379413     
   7.44025058535109        7.33500934226701        8.67544786895489     
   7.74360157967274        7.92894031712157        6.49172453799017     
   6.18041696904582        5.30631049747788        10.3143801120859     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6634810803412     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.47883244847468        2.06106873335140        2.52945863761402     
  0.924075357961962      -0.605734858804604       6.536707858538168E-002
 -0.827885875447044       0.603642314086849       0.354858822802476     
  -1.66091153135581       -2.10966494786505       -1.89693749653802     
  0.127298043581005       0.126003750063823       -1.06874232412344     
 -4.194955702181297E-002 -7.486931237935712E-002  1.704351004406359E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.118321238429272      -0.845789240009336      -0.962890459825174     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.43205894688598       -2.23389438647167       -1.71074794309528     
**************************************************
     Configuration num.    378
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.10172603334493        6.71154194705256        7.66355337041371     
   7.64706019362843        5.83766997926321        7.72303321436845     
   6.07395192309271        6.77586155548333        7.41086049295472     
   7.07315460217731        7.30001472337421        8.70132623658001     
   7.74198291027532        7.95647763288198        6.43828108859466     
   6.16795639373164        5.28631327496425        10.3650814524679     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6496781916755     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.891027041615514        4.99846946541231        2.43026882686448     
  0.996468898315149       -1.94322010387488      -0.172949199589248     
  -1.09635548017899       -1.16363371551817      -0.376043470132429     
  0.562756602995056       -1.49984558659821       -1.85735923410815     
  0.437354147932650      -0.385483098029439       1.816970323027615E-002
 -8.499899088015685E-003 -6.168661937350372E-003 -4.198243189246022E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.25726489195348      -0.238872904910101       -2.18571967648282     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -6.476651603773048E-002 -0.793111936749170       0.365261248681349     
**************************************************
     Configuration num.    379
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.79821235667096        6.79682817794578        7.63988072385995     
   7.40654420122180        5.93242870415425        7.98532197694704     
   5.78763469005433        6.67291779543052        7.37260584507767     
   6.89932541514378        7.40381090289347        8.58849160001789     
   7.77043011666837        7.46845192428707        6.33115564902391     
   6.30162494645537        5.73735462814972        10.4708172698160     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8244400113570     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.54215826193169       0.127065287476300        2.59911721494026     
  -1.12287733290328      -0.212387603569548      -0.398441055232793     
  -1.23240580225819      -0.525687509732218      -0.420726460011910     
 -0.409072863815644      -3.584307277160569E-002 -0.997400866936834     
  0.293301498053464       0.726600395490157      -0.996546600562823     
 -7.124367414872068E-002 -8.015387350986067E-002  0.217508606840309     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.251418705439235       0.228799169565907       0.576354424257302     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.05443051474881       -1.02584299696392      -0.916532672945264     
**************************************************
     Configuration num.    380
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.06686961246036        6.64603635142100        7.72143016955797     
   7.73404459440414        5.75582450189412        7.64406971774849     
   5.95416402425027        6.58364185062542        7.82131181993155     
   7.44303506962524        7.48047720271206        8.41359279072964     
   7.26999415246236        7.63002262231440        6.06906659302869     
   6.62323089783128        5.64288127506159        10.7109856107411     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8046757171451     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.232523660364306        2.34020670318123       0.134538224855495     
 -0.857179622441585       0.539045922139320       0.228272018815546     
   1.06213569619500      -0.629777594858623       5.441268798825671E-002
 -0.415283347410874       -1.70332516153623      -0.512623837815171     
 -3.567505064751869E-002 -0.557485165072346       0.239622225939161     
  1.454152611614063E-002  1.353950616825900E-002 -0.146362216815739     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.30432297346008       -2.72791254692449       -1.33121493081190     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.272151230182028      -0.214283367970978       1.288834827718635E-002
**************************************************
     Configuration num.    381
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08752725183734        6.69266583155993        7.74703670356505     
   7.73579339142371        5.84742238135068        7.70679029777382     
   6.04949609832200        6.64879754004937        7.83802729986628     
   7.46398193781272        7.46608348679305        8.36779604573326     
   7.29613102046955        7.63566126073179        6.08420762522818     
   6.58010810128789        5.60939883654737        10.6843229012548     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8341470050525     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.16630361543373        1.81501937910851       -1.38971845555548     
  8.371457711146259E-003 -0.884152000503572       7.120783460483640E-003
  -1.60686925008569      -0.860500905197316       0.297143951269481     
  0.411690102035535       0.372482855743955        1.12225014615625     
 -6.555248786092906E-003 -0.471689707241089       0.118034933907456     
  2.437205378188075E-002  2.993936890176289E-002 -0.157478781477910     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.09855248770214       2.073819451433042E-002 -0.195640323607208     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.313044739401646        1.04993558767573       0.204292338176147     
**************************************************
     Configuration num.    382
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.99327918531361        6.59341267489777        7.67075533882162     
   7.62567481116327        5.74530137747869        7.81281731206949     
   5.95985519837613        6.12738465491030        7.69548044038518     
   6.99577890359287        7.15552159405469        8.62379938051284     
   7.46877564959085        7.61077967742708        6.12506929533289     
   6.49591581950801        5.74694837488881        10.6507318430349     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8076578666603     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.55873263119398       0.253306843754161       0.466730403416710     
   1.12354409663532      -0.491546814609791      -0.319043645656616     
  0.632032607020465       0.810641252041112      -0.887485035167317     
  0.373372092943980       0.394310355897456      -0.509335138189331     
 -0.546539633531771      -0.930380559919308        1.26893153801028     
 -2.508119290770996E-002 -3.680545867930805E-002 -1.914397405550746E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.711231249717836       -1.12731095106890       -2.64786818402088     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.45125905848427        1.58722184825241        1.22845361465610     
**************************************************
     Configuration num.    383
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.87929759149555        6.61996557634213        7.68217906085621     
   7.57776897936187        5.75587429830825        7.61549953454429     
   5.90398422240264        6.31392845132232        7.32292033980332     
   7.01191973709688        7.21372205815424        8.54178472143836     
   7.51059463455685        7.55740947170658        6.21546674464489     
   6.50012794181535        5.76971811116323        10.6116267324865     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8874888106268     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.26964674055041       -1.42084099471119       -2.39219053898495     
 -0.586005848815953       0.330707439810506       0.741728864968637     
 -0.480408332540558       5.457551581545225E-002  0.678863299688361     
 -0.245466225739329       0.542425693234679        1.17380350093099     
  7.899606613744650E-002  0.543953205678940      -0.275276446400603     
 -3.748170661527922E-002 -5.333735214417173E-002  7.269325062304004E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.457681122673349       1.999520552419251E-002  0.937004885097406     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.560519124090350      -0.434042604200818      -0.172474929434043     
**************************************************
     Configuration num.    384
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.78906005158892        6.65087411113198        7.66397302818460     
   7.41358050901694        5.78329903690779        7.69660664936352     
   5.82130139295217        6.16605643750153        7.33393493582123     
   7.06846527199190        7.23715721432631        8.60932322292980     
   7.52966592186385        7.53933146903273        6.22856173367489     
   6.52773311028134        5.78553379318119        10.5911894034975     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6533611751138     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.671087736709315      -6.439213513344633E-002 -6.460923165087150E-002
  0.765690781673290      -0.755647657245586       0.370538099958326     
  0.331456444245128        1.45588376404696       0.884030077130279     
  -1.48546661594572      -0.776930696282310       -1.13220929345041     
 -0.266331123420166       0.215543620857301      -0.195409883973171     
 -1.541168765231584E-002 -7.316912601922108E-002  0.138742540916446     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.948168883586986      -0.738501548584239      -0.881349886354906     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.76355160828897       -1.56616923844675       -1.02588651795771     
**************************************************
     Configuration num.    385
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.55882221705899        6.67744093747317        7.60249858150267     
   7.12151153065285        5.76804297272306        7.87247182220266     
   5.51955476738132        6.36692540392268        7.24094612567874     
   6.46430060735728        7.25674367286039        8.54273837229817     
   7.65263228107913        7.33435520011910        6.25438709716033     
   6.58414021554713        5.96414579860526        10.5848121838335     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8382966896665     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.372917273183121       -1.26939845800729      -0.223998450631511     
 -0.423933406073319       0.198940046127894       0.159683409728385     
   1.25130370034384       0.573635315832025      -2.914882467763782E-002
  0.379846854807240       0.289701892825400      -0.537042017054590     
 -0.751845246955876       0.270285071710534       0.369276190653732     
 -8.453710890848423E-002 -6.258910735408450E-002  0.261262439997218     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.73749772663081      -0.487747381856329      -0.425054671405819     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.201791467482463      -0.356031102858612       0.549426148301457     
**************************************************
     Configuration num.    386
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.52646772458320        6.65226633631094        7.58366204898833     
   7.17498715832914        5.81102157364134        7.89798670400750     
   5.51731167082722        6.38848337662023        7.25134569406738     
   6.43314500851843        7.21496468579932        8.52679627367024     
   7.65431499851409        7.32564253090664        6.26842315056005     
   6.59171987399790        5.97946155852641        10.5754676526557     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7874522574298     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.28593000041110      -0.706301843305852       0.497622981962737     
 -0.948230219920899      -8.087963353023950E-002 -5.736510417460047E-002
  0.228142222457553      -0.126801513457836      -0.580601473215526     
  0.348884757464811       0.618884644828105      -0.361684459999777     
 -0.837555903059961       0.362738681049046       0.222759974494263     
 -7.844836339747813E-002 -6.829510141849661E-002  0.277060446228775     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.22568338249378       0.159102012308699       7.163277933530036E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.386267441909190      -3.505388959748507E-002  0.798140064624749     
**************************************************
     Configuration num.    387
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.60261542220501        6.57344455375943        7.59092988407647     
   7.05377340189548        5.71502015130417        7.94329518052272     
   5.56164347862932        6.31363916577891        7.31135013406441     
   6.59157961124595        7.36432397346423        8.38026993335308     
   7.60806853671517        7.34613157372904        6.28423117793299     
   6.60526760907627        5.98749443110658        10.5606848221397     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8430676329613     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.29717451501895        2.73014285685148       2.660266819652236E-002
   1.37467506309843       -1.75891355179378       0.817484216859145     
  0.359617660985250       0.383801051995755      -0.454580901754389     
 -0.105544339203422      -0.914778375358039      -0.307985282664885     
 -0.255110147163256      -0.326150622171713      -0.402563484656105     
 -7.472764838681735E-002 -0.115232747876691       0.318679099870532     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.546760825258240      -7.548109138189062E-002   1.24146073742486     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.39004831974566       -1.21495542009809       0.410142418009890     
**************************************************
     Configuration num.    388
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.59718838782407        6.61740939481806        7.62165756648135     
   7.08295987352715        5.62985867873416        7.97235072561928     
   5.63278179242775        6.32045639669127        7.21337751204456     
   6.69696502846408        7.42564980752978        8.32523932165489     
   7.56254681628996        7.34807789812508        6.28916763546710     
   6.63522092914058        5.97209349121455        10.5558265772392     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7589356783979     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.25427857496581       -1.77453972010642      -0.124445445923138     
 -0.394773388724221        1.74674358196858      -0.229307562503175     
 -0.461251998434488       0.524421470842684       0.172386355998966     
 -0.754249705958022      -0.334543874001945       0.894685279368432     
  0.420163539428304      -3.956177636491622E-002  -1.06396508592089     
 -6.511339780474049E-002 -0.124102047952651       0.350808999657760     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  1.037590078339232E-002  -2.45633541142241        2.43131871500622     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.244283716150302      -0.100852537967396       -1.10764967141721     
**************************************************
     Configuration num.    389
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.63170120326557        6.61059000530484        7.63331037286002     
   7.10668712144625        5.77223140369464        8.06980446078107     
   5.63837016774602        6.46738351410808        7.17974308279028     
   6.59394748750472        7.34084454761111        8.44016168806396     
   7.53170348591242        7.35181276527797        6.26853138081590     
   6.66060836937901        5.95336479956352        10.5573900630313     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.9019311017103     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.08775259880354        1.54235240251853      -0.647940902208978     
  0.558274250351033       -1.22882221526167       7.500848983750867E-002
  7.681465371543972E-002 -0.439896600303755       0.554222018739487     
 -0.143188124156992       0.167567733608288       6.647235869305622E-002
  0.646235519781747       9.360427308273059E-002 -0.445645035306625     
 -5.045664912677371E-002 -0.134219297287518       0.399811545159333     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.181682212463115       0.732345492629328        1.20862382135563     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -6.352573524621026E-002 -0.632413866848445      -0.835628552939587     
**************************************************
     Configuration num.    390
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.56831898960784        6.62899557839841        7.61652738865052     
   7.09899416510099        5.73127603897331        8.03961222674440     
   5.56285841423197        6.47173840314313        7.20897679279681     
   6.39380892922437        7.25555560073666        8.53825224435700     
   7.54198405994199        7.40143637303281        6.24503438466616     
   6.69577708236780        5.90781980093218        10.5783536861675     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8669181764703     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.918802151451834E-003  0.137550671202885       0.818830663085077     
 -0.502664525203771       0.607930046873508      -0.722335460028734     
  0.139918083664183      -0.535088350110825      -0.197167388074840     
  0.732681526216020       4.361924748863005E-002 -0.878356018612328     
 -0.296734479689967      -0.137358607873138       0.653619316891058     
 -6.465549297044268E-002 -0.115560656586598       0.324679423094502     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.29926935936694      -0.935686878422728       -1.15904633531168     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.642665637810163       0.371950337208782       0.604249185251660     
**************************************************
     Configuration num.    391
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.47754591094270        6.63904450675534        7.61498587663455     
   7.01183070651512        5.74702673476695        7.75718286942764     
   5.52762226242930        6.39339778670933        7.13781423073810     
   6.49562458729756        7.39425084522117        8.43387142156266     
   7.55112410330185        7.43662151194361        6.24440297475879     
   6.71913153326210        5.86279025816196        10.6182605685971     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8333758474535     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.348527686589404        1.87674364081948       -1.06490348783054     
  0.775037495576758       -1.09888738076958       0.946393072528208     
 -0.314314521661869       0.393332636620636       0.126202231234690     
 -0.190679635798677      -0.971403158190502      -0.385949991116761     
 -0.552694676351077      -0.146573540013774       0.265985036807191     
 -6.641674475111653E-002 -5.324444238697991E-002  0.112143685773447     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.460044053516286      -0.460072823033472      -0.518358401151292     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.05791717611425      -0.948666210305063       0.646654443809184     
**************************************************
     Configuration num.    392
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.48854018008923        6.61051108275262        7.60046858016501     
   6.80250792185346        5.59850631574856        7.97976195850794     
   5.54127203445258        6.67331869451636        7.06331656265880     
   6.50990778538132        7.27101324043105        8.42952600653016     
   7.55740147812354        7.44302641192817        6.25164631250594     
   6.72447848577363        5.86536136313329        10.6037726882158     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7998785682703     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.314855949520334      -0.225344331483691       -1.38475323934028     
  6.985217305277615E-002  0.822213733876817      -0.759348129175826     
 -0.334008826339268      -0.484129151957648       0.304733997151910     
  0.129527650196980       0.716119398517657       0.908027971557047     
 -0.123799647847125      -0.723982827574110       0.749288080201044     
 -5.711279422658203E-002 -0.104273470719010       0.182483408774588     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.359563667874621       -1.37011329503278      -0.431877943691421     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -7.108403612705252E-002   1.73164444267525       0.320856661247236     
**************************************************
     Configuration num.    393
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.54346192419483        6.73679864162132        7.63938526316757     
   6.96704335227860        5.76289611770045        7.54087593050993     
   5.56007659638891        6.73929299583695        7.13174180522883     
   6.71504393806192        7.22267612020949        8.56860962154461     
   7.66322956163445        7.46934738648098        6.28112364495663     
   6.56717116204107        5.78085290603389        10.5806898282130     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7866536537424     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.247329795257950      -0.104821096897655       -2.86506219610732     
  7.755693822285794E-004 -0.966914407753551       0.839333283369699     
  0.115974096114260       0.283941536133424       0.749398041765485     
 -4.885696560039361E-002  0.406748730017790       0.866447271620439     
 -0.251695020502574       0.421880282466100       0.279754505364287     
 -6.548725784772744E-002 -4.223691231346470E-002  0.131049590576947     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.911540989805533       0.850098210676272       1.886747906344425E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.138246324026517      -0.286624677147531       8.952975114552793E-002
**************************************************
     Configuration num.    394
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.52293774552587        6.75433714548274        7.62019541839292     
   7.01449165834361        5.76468442508896        7.58125110046588     
   5.53522490980130        6.80885285389046        7.15616207628760     
   6.86693280960679        7.25124830658852        8.61207542817011     
   7.71287232967804        7.47896703961244        6.30045805626910     
   6.50971690941016        5.75683627590915        10.5586957120143     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6788236394827     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.87814506360045       0.239278792916449       0.253935723585912     
 -0.987959369294690       6.023268933775019E-002  0.504538985930981     
 -7.499335770934958E-002  0.143844984240292       0.559960177355250     
  -1.34665545137906      -0.744325552179937       -1.48121271345919     
 -0.429301227380233       0.333218619232538       4.119878096978492E-002
 -3.882476421752219E-002 -3.390799800557218E-002  0.122431291939475     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.81061772526048      -0.633846526263552       -1.60358664048608     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  1.918501139939167E-002  -1.18589373855661      -0.691639042770756     
**************************************************
     Configuration num.    395
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.53181086113764        6.79939799710747        7.60218402997054     
   6.70986042888671        5.72751739559590        7.91942447378925     
   5.54393407812288        6.88584567050585        7.21674303705586     
   6.73274670369914        7.27526602795383        8.57513452124345     
   7.78286760122646        7.49566118252305        6.33194946702339     
   6.47311089996977        5.71947374345950        10.5026900007734     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8178658629738     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.88651269969439      -0.881147455346008       0.788288037035579     
  0.302921432233677       0.731163901923695      -0.910070656011861     
 -0.887548526990869       0.487516985465290      -0.495921185800133     
 -0.246305209450771       0.448878611029819      -0.376458722324174     
 -0.976932482345598      -0.686617218383848       0.804351714377077     
 -8.084931768745224E-002 -9.944193639750076E-002  0.191783297956981     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.851171506744014       -1.34399623153945       -1.16194897307572     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.03827656550169        1.02490479467659        1.16421385114690     
**************************************************
     Configuration num.    396
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.59635888355578        6.79860388746775        7.62063484043224     
   6.57596973115276        5.77333489569135        7.96088252645140     
   5.53063906214483        7.04743568265878        7.22358179685551     
   6.65856757146452        7.33794147689646        8.56331834379884     
   7.79956386108020        7.47180885961309        6.35082956179154     
   6.45327832557496        5.72074093019790        10.4744720618310     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7061177077728     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.34218006528741        1.75395466647476      -0.918049153019296     
  0.908139435134555      -0.852932941619425      -0.529496348350492     
   1.58490485026205      -0.376647074751511       0.242797708544024     
  0.604790600562682       0.427745346307434       7.800672471559454E-002
 -0.636212941650013      -0.811957912408991       0.856911174858671     
 -0.119378474988015      -0.140136408678862       0.271433916904789     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.74803704148775       4.558291824000077E-002 -0.789554446849317     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.484295598251080       0.862641132182161       0.706069624298820     
**************************************************
     Configuration num.    397
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.60602930620414        6.89162545538815        7.68007993106386     
   6.76646754273104        5.82228946694324        7.70794861614786     
   5.65578243508910        7.26269792911739        7.26285480429290     
   6.90412013867478        7.23505430376301        8.69818261434099     
   7.76291201635985        7.41858461253969        6.36584348170402     
   6.43916626592536        5.72879915504404        10.4459866420002     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8936592784789     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.532876945586414       0.427847112436543      -0.286189681582529     
 -0.588875803817411      -0.407919900705896       5.824559428316286E-003
 -5.080989694332078E-002 -0.432943880608712       0.683788670607515     
 -0.267535661391059       0.201147036958256      -0.656369189488873     
  0.451943477781263       0.359340790333889      -0.116643855534107     
 -7.713620561052137E-002 -0.148675958778705       0.369876746034575     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.137324795543344       0.132982650139197      -9.813128361284121E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.772010979475418      -0.432806192355198      -0.952206193324865     
**************************************************
     Configuration num.    398
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.65215458006769        6.90282485291176        7.70369201264359     
   6.76501892984897        5.82119596424807        7.50758303216001     
   5.62135409684745        7.32072285844682        7.36970216011827     
   6.79421789566280        7.23839928337286        8.70366117219782     
   7.75745203029644        7.39271406559554        6.39681760178068     
   6.44133532930329        5.74577496297066        10.4144629012726     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6220121134668     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.32683438913055      -0.457916502522731       -2.45455175760522     
 -0.804922479149204       0.297767253227722        1.14955053203190     
   1.24550223391974      -0.959420651282123       0.460938841636179     
  0.975997676676680       0.138858297174875       0.918054575948901     
   1.03682533917035        1.16834591006210      -0.574918218176010     
 -0.126749242569091      -0.189971185483832       0.500376921369255     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.555611433539556      -0.403239426671573        2.11702287289915     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.18116507490424       -1.48298496705412      -0.880485592146153     
**************************************************
     Configuration num.    399
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.61521890230117        6.88402615892162        7.67441972248987     
   6.55910176483639        5.81040231539899        7.61722304371277     
   5.65807025644154        7.35385678966604        7.42743719191403     
   6.82136945998971        7.16349896252195        8.74786133202663     
   7.76301971488364        7.39324091876122        6.37690185360085     
   6.46030104806499        5.75606443646163        10.4263924104178     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8911312998064     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.447135056071815       0.763729991997213       0.419014733868413     
 -9.406311693515322E-002 -0.496891087699185       8.521085275897312E-002
 -0.209883834103518      -0.138773927008019      -0.200321590048245     
  0.598029137558896      -0.194478275328506      -0.924713164446649     
  0.279940038412627       0.265071668923602       8.618437691407976E-002
 -0.127663872186059      -0.199440117891639       0.533717995226913     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.101788618251003       0.192123065325412       6.833176049240607E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.413667525140459      -0.922165994210768       1.545852447476333E-002
**************************************************
     Configuration num.    400
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.55896951945381        6.93196082263571        7.66547186128721     
   6.32881465080279        5.84744690194817        7.79959838186100     
   5.58121090975206        7.47898158997382        7.63352155880310     
   7.05229304092936        7.09687915681216        8.62896600051687     
   7.77238942237384        7.40546359233541        6.35613637479326     
   6.47643778507117        5.71951682594806        10.4273790169247     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8202763589125     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.322872578656587      -0.238537111509992       0.722331964065111     
  0.387778452147204       0.336500289577180      -0.931363354348638     
  0.843039823189369      -1.908601345463195E-002 -0.423526351936128     
  3.106773987088743E-002  0.446007047200716      -4.772023291921944E-003
 -0.838036094303766      -0.334469835602535       0.250806637160945     
 -0.102835531588295      -0.189148748833292       0.387457960034604     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.28679474966786      -0.724254722880180       0.274492672393025     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.223759016029991       0.394588694478058       0.835842173442449     
**************************************************
     Configuration num.    401
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.60161778424535        6.93283743900417        7.69178269659274     
   6.22507343753944        5.79743431270116        7.75165676544680     
   5.76153805662778        7.60800535870087        7.71900595767199     
   7.20449340490689        7.22775494954109        8.54442627275018     
   7.76699516560969        7.41762160015102        6.34598005212561     
   6.44802369836140        5.68930139123406        10.4325984200956     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6692453559288     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.134668022369894       -1.49997311865254       0.371183265333812     
   1.26685861078501        2.38877518753913      -0.335995996136658     
 -0.639571704586098       0.337193818314096      -0.520613720658139     
 -6.511122225227328E-002 -0.724802520392090       0.489047296426898     
 -0.566072390781788      -0.348291770920963      -0.319880645894359     
 -0.131484003681014      -0.153614178096218       0.316035426018205     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.09961664776517       -2.97825189414498        1.25690765277459     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.85015439150931      -0.339455245131884       0.405491428968667     
**************************************************
     Configuration num.    402
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.66401650840428        6.92432598253968        7.73215920214395     
   6.38411529438569        5.96506351762017        7.57314636060743     
   5.89118590210303        7.74889351795113        7.64960713989320     
   7.33274625286161        7.15935922790320        8.55184893760230     
   7.75762728092428        7.41887245136398        6.30963950090200     
   6.40097044162855        5.67061523626686        10.4756097034187     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7317083614075     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.985857265728250        5.14075614717380      -0.379235252275956     
 -0.978524178453732       -2.95985286593360      -0.149675372750563     
  0.278064588865981       -1.31475067076434       0.379446867948293     
 -0.315020409999026      -0.628423614986519       0.514041259216425     
  0.126354475776355      -0.153297187221551      -0.531872029410786     
 -9.712807654779931E-002 -8.372900940653005E-002  0.166305215436869     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.516670684622446       0.974520575414834        1.20325042859319     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.16383412016690       9.971801391817263E-002 -0.489502241942807     
**************************************************
     Configuration num.    403
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.87631075670722        7.02411665732769        7.82904302298593     
   6.42111030025632        6.00042903823953        7.57092550611636     
   6.00057331523855        7.65762688385558        7.95546708829083     
   7.36374419789657        6.97520988911798        8.79859645873449     
   7.77710850316499        7.43225232139682        6.17293712919682     
   6.29455701877041        5.64374047333090        10.5329159332670     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7468802142175     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.55491496068519       -1.94209835529959       -1.66512154724596     
  0.907150466155420        1.21320429971388       0.583626995200556     
 -2.265799990431158E-002  0.654676247191865      -0.374598708291472     
   1.07269822332929      -5.802433259075370E-002 -4.305177398973775E-002
 -0.354262425471350       0.105544550262934        1.43387409654872     
 -4.822812882831422E-002  2.863893565582269E-002  6.707123836040595E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.676299387396050       -1.26566156019479       -2.54959151833388     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.995225307042146      -0.301479818235783        1.20641684865192     
**************************************************
     Configuration num.    404
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.93637960427274        6.96237033837254        7.85416594587934     
   6.54550311617450        5.94765526282707        7.86939655104224     
   6.23387737712766        7.73175183857250        8.02467950019390     
   7.96115771400933        6.97971668621599        8.29770236211249     
   7.69554135273846        7.48134931146132        6.16261542789570     
   6.27495309453839        5.61337422841527        10.5459984867529     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7413730895489     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.86015434002159      -0.633946243577294      -0.855268407980953     
 -0.158588358898339      -7.059667193116699E-002 -0.311921611189883     
 -0.621964604870576       0.814462200277805       0.731845166195381     
  -1.43390444014740       0.156473214482967       0.826415472449077     
 -0.616381243000746      -0.292942770439304      -0.316145239151967     
 -3.016601160667918E-002  2.609366551991555E-002 -7.467626298045681E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.84779830995383      -5.236086619795909E-002  0.498193362942465     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.582547368992862       0.771614196195228       0.253436694037540     
**************************************************
     Configuration num.    405
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07304623312572        6.89772397489471        7.87308840701800     
   6.42305355954986        5.95300584576373        7.80660689221337     
   6.39161069273326        7.69168119982199        8.19269889845445     
   8.06791404998371        6.84984856484183        8.19692591768312     
   7.67000910664650        7.48659935026498        6.13323804309703     
   6.24216522205028        5.64395280787512        10.5685883622930     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7063266325151     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.23915022097630      -0.576406616329435       -1.83719431755386     
   1.44337935042129        1.02303312920896      -1.470473017290447E-002
  0.559453999196730       0.112420100969037       0.390833182348612     
  0.838966555088066      -0.429132652022513        1.67163767774449     
 -0.597457244322910      -0.173056520660104      -0.107883396074133     
 -5.808086473232239E-003  4.310890323182762E-002 -0.100891219240810     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.31169420715688       -1.44721147232095       0.287231461810704     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.20900256828523       0.289502597459374        1.31926360593857     
**************************************************
     Configuration num.    406
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.10508035997917        6.83697414776502        7.85468550786570     
   6.44046233520187        6.05124302983056        7.70106596519612     
   6.67859321236055        7.68526306181725        8.45968864401182     
   8.23147591256393        6.72756138134723        8.32092114209559     
   7.65910233552633        7.50854823655195        6.11769368540502     
   6.20262149896079        5.64516333224316        10.5662133645810     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5654607007093     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   4.43356512369612        3.16341738632413        1.34907495519730     
 -0.747793848854924       -1.66904260286649      -0.111138232556021     
  2.223120977388195E-002 -0.698240795697045      -0.837021337980648     
  -3.10085282877335      -0.658499961416131      -0.941686150307936     
 -0.614254896747205      -0.181735029696513       0.639678882481801     
  6.135241151407410E-003  4.561716948271686E-002 -9.750544623527957E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.61602279728642       5.597789837228162E-002  -2.38168813614742     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.469382215682476       3.518136721606685E-002 -0.163525288070108     
**************************************************
     Configuration num.    407
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.13165927490240        6.89691939452083        7.88998241280171     
   6.47684272455242        5.97994495972051        7.63387386677758     
   6.88776669028255        7.65533696561890        8.60633743438578     
   8.06965057841846        6.59857274607338        8.14279133682331     
   7.64604719394008        7.51136539395045        6.11778079192369     
   6.19958703045694        5.64151792465321        10.5625177683651     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5787928302566     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.75643370594886       -1.41670784860310       -2.56855224160448     
  0.633956315776638        1.86097455585056       0.941135754302779     
  -1.12497132100828       0.661873582317412      -5.718454467932838E-002
   2.71373777018575       -1.45442914974780        1.07924444332514     
 -0.520000893644934       0.300056960053049       0.683521581961504     
  5.640039552414497E-002  4.945260474079617E-002 -7.869791656084454E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.36930222190467       -1.11958607471036       -1.59831076964512     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.42551125476977      -0.645280008975943       0.777724046597682     
**************************************************
     Configuration num.    408
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.12711974545630        6.85109785170602        7.86078268153528     
   6.20939131569509        6.37312997512329        7.86128722253898     
   6.89014996206707        7.71628053783980        8.54371708052953     
   8.13995984086868        6.33314336255831        8.24382792535824     
   7.67903332869739        7.41901346122503        6.11690255894190     
   6.18461914273218        5.73342602860316        10.5507942243723     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6156700359663     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   4.24181751237887        1.51756215007675        1.20738408096514     
  -1.51362978239989       -1.95971238293614      -0.548275524813792     
  0.738487645854851      -0.216904881960587      -0.791008104082011     
  -2.81201279431391       0.707250162499818      -0.656315908653686     
 -0.629104639767142      -8.067103256481729E-002  0.813135808442489     
 -2.645225724308947E-002  3.441369640763062E-002 -2.259732768418621E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.33585333057878      -0.240315976795955       -2.35643374441524     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.27573682845635       0.381054691365642       0.466055087578409     
**************************************************
     Configuration num.    409
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.20933759133065        6.83532202254334        7.90052354118038     
   6.36604154055574        6.19144555843552        7.64911874152037     
   7.16640462933402        7.74320757597965        8.46086243849531     
   8.09881730948088        6.31765408520090        8.10973014979596     
   7.64688469124470        7.43904422568899        6.10518348799615     
   6.15576291094908        5.73314601729941        10.5853614387939     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8375515758689     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.119590072548305       0.149204982896408       -2.19139182720618     
 -0.149404835298940       0.347342123338140       0.828578452403289     
 -0.778603131355345       0.404210796823846       0.517012852579725     
   1.02031997761433       -1.03846131579322       0.646809598202302     
 -3.870244089636025E-002  9.620079056046657E-002  0.317643352803387     
  6.720411804602902E-002  4.279043073399203E-002 -0.118573375258216     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.357929448324456       0.101752807563395      -0.886125490914552     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.14120413096523      -6.495485331636851E-002  0.114317455269331     
**************************************************
     Configuration num.    410
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.24452260091001        6.84247363172175        7.90820296815614     
   6.46377810793443        6.04967428267336        7.66112055388749     
   7.13502295488989        7.78165413376684        8.48131107983583     
   8.05875534255414        6.11320551186899        8.16257988595412     
   7.63369944983236        7.47259926693568        6.09991144176626     
   6.15480306088591        5.72321159761023        10.5808137753517     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6505837930033     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.231622187321113       -1.99561469154988       -1.66510310796480     
 -4.873381573815268E-002   1.84532528290973       0.846719496042275     
 -0.358115351204505       -1.00436163791850      -2.775723388931281E-002
  2.877763726669162E-002   1.32095886253388       0.200454991460688     
  7.797265865191548E-002 -0.184560875825453       0.750018913890429     
  6.930949082453501E-002  1.849155326871470E-002 -0.103969310934483     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.465941907584180       -3.74379065149080       -1.92639452392690     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.327704003214216      -0.224696520632395      -7.619668483567366E-002
**************************************************
     Configuration num.    411
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.48946646195278        6.40283309327487        7.79781152858477     
   6.84756711469640        5.48089260682738        7.77989890046056     
   7.05516559485564        7.00839376790908        8.57884955906401     
   8.50433327554220        6.09652016406076        7.88628313615080     
   7.38718576312497        7.40209885538913        6.22223082672508     
   6.25491025296289        6.05763056825817        10.5009689723098     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8974765852840     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.48964530486710      -0.456206760163557       -1.04856000242164     
  0.303709567761367       0.759092959563005      -0.500956789572140     
  0.267313542853626       0.332860434366285       0.476096194017603     
   1.06785443258225       2.911044692696464E-002  0.357234751405360     
 -2.618752518074630E-003 -0.541776663328305       0.309561726588199     
 -0.147336323014501      -0.122439386439200       0.409564266890451     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.333883324039642       -1.46275035178276       0.682348123007104     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.366230687912561       0.749033851190805      -5.720924418689792E-002
**************************************************
     Configuration num.    412
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.46415241477712        6.47583244843250        7.82879104900086     
   6.88652594733110        5.53805925214564        7.74228366605697     
   7.04304778979802        6.99974160907336        8.73346964528866     
   8.57442827635310        6.17145859801414        7.81427667678193     
   7.39315816597133        7.34490084667492        6.22130778881392     
   6.24931127226594        6.07965090467085        10.4875888427295     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8085195336691     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.42562852728447      -0.941961099872072      -0.467612725239967     
 -1.408392004667375E-003  0.324363170508801      -0.146585681521709     
  0.579485062048385      -1.125461040668621E-002 -0.730647656464543     
  -1.41330210302398       0.503513477017627       0.792558335829784     
 -0.368892463545932       0.245254053548918      -1.474349115587528E-002
 -0.220767260847550      -0.119630411316024       0.567401436528021     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.91689283475262      -0.705152450914001       0.550895856709412     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.456316876384239      -0.664963984183078       0.536303330613746     
**************************************************
     Configuration num.    413
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.45837849571631        6.51271958105118        7.84232784603831     
   6.90199871060997        5.58909581005174        7.75320444292275     
   7.16651662128018        7.06011261126351        8.73842748731008     
   8.49826387714053        6.36997634257089        7.81767815947629     
   7.39614115919313        7.34868760410378        6.22343000852400     
   6.24297225713326        6.03714169035987        10.4792490737581     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7705889013589     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.157523299461899       0.212369508940128      -0.858705660943542     
 -0.207397311036848      -0.202421556802033       7.089940377795177E-002
 -0.482254850264835       0.441095925478590      -0.190418988518130     
   1.63750693826126      -0.835146735840093       0.724808886130525     
 -0.613795596449793       0.536248261065972      -0.306873018806379     
 -0.176239924963604      -0.150241754951561       0.561236742204323     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.48473468174858       0.451561671773831        1.37265804795623     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.680797934601285      -0.736495429186534       0.101309538706476     
**************************************************
     Configuration num.    414
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.45963203205475        6.48198394740676        7.83474973165643     
   6.93247692515224        5.54866634729088        7.59935593981350     
   7.15136647530642        7.17530179047372        8.65909058826194     
   8.58887084722050        6.38166880969674        7.82884179229516     
   7.37467920351668        7.37803273483631        6.23179394723071     
   6.25504540675927        6.01089387565075        10.4922397747111     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7381597145361     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.88503656173945       0.918552579963004      -0.746690469713466     
 -1.391551330160775E-002  0.274929089517488       0.854548999661856     
 -0.285968413527813       -1.05302872130995      -0.628932641337901     
  -1.09969409668084      -0.542558330270408       0.682355008247456     
 -0.357239549958901       0.521454918377706      -0.594551120578905     
 -0.128719097598668      -0.118603845064673       0.435055444193416     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.41028387997801      -0.893829789687821        1.02855594182186     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.311979287291663       -1.87824273484855       3.753947164863083E-002
**************************************************
     Configuration num.    415
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.52425447470916        6.47669319353670        7.81894070151104     
   6.92040926192160        5.54710999447347        7.67847282043451     
   7.00742765958778        7.12596062114264        8.61463919465550     
   8.55608485745665        6.20162453800055        8.04455332375332     
   7.33168584841514        7.41458531607983        6.22384266636503     
   6.29212099037228        5.99567581126807        10.4843602713176     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8847812009865     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.83500409712814       0.463825531279549       0.277578907177540     
  0.339862139054267       0.660309679190214       0.193017307158720     
  0.936092570822984       -1.10516623155259      -0.905125526952075     
  0.223031019105852       0.362228342713041      -0.153715956928341     
  0.482164886051925      -0.254862257050927       0.158599272236116     
 -0.145529759087911      -0.126977595195149       0.430093704902787     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.877537843076650       -2.00111523579119      -0.149721001909186     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.689330102430739      -0.712571642135826      -0.345598399254602     
**************************************************
     Configuration num.    416
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.45556861250723        6.45522654015966        7.77750888447826     
   7.00321957889415        5.50494765542302        7.81144005339892     
   6.86091392618554        6.89523720191384        8.53164172667888     
   8.53150940284876        6.15201454494197        8.17609470392551     
   7.31995364995265        7.45407101553807        6.22089968730696     
   6.33459311222687        5.99075201708512        10.4859804883781     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4993870843555     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.70928127720518      -0.124654970182125       0.160897390710305     
  -1.03275277472847       -1.61611323089972       -1.29912525819714     
 -0.256189698618730        1.39123557478599        1.08218805552397     
  -1.60748019781550        1.43189023339613       -1.06481152142673     
  0.348822718678457      -0.892146219899531       0.652122777367706     
 -0.159606441805634      -0.190589870328132       0.467428490813323     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.43710886349424       0.299045457776889       0.264220828269871     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.63352414676328        2.27603712202926       -1.66970404245930     
**************************************************
     Configuration num.    417
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.38059986500260        6.47434931352558        7.77460247019809     
   7.05573211821847        5.36245718443446        7.66260619856037     
   6.69643333733303        6.92037852714999        8.62659369898302     
   8.35501102343607        6.45001090692517        8.11892007482968     
   7.34667657048886        7.45789716063232        6.23828078468405     
   6.35767835780075        5.96516113333433        10.4789815441843     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7058769147011     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.41493741305230      -0.785978599460382       0.551379466577532     
  0.224567587615216        1.81025237576880      -0.353273506553365     
   1.08447259713207      -0.684887378827066       -1.59859926231361     
   2.30758979962836       0.188588498444556       0.713797055047131     
 -1.640131386503487E-002 -0.353182447388821       4.543711279204692E-002
 -0.185446830038566      -0.175714680111552       0.640043773509667     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.958721939704179       -2.88501016206036       0.288607386136380     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.234940254951247      -0.562167556839087        1.14494301311683     
**************************************************
     Configuration num.    418
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.36785731560220        6.46311592684285        7.77202217651102     
   7.05840714626990        5.37996652216431        7.60319603042590     
   6.66828132699660        6.92780750539988        8.62645118266467     
   8.40276404491599        6.52119222734864        8.12705599388044     
   7.34696243172285        7.45016370023960        6.24336943238774     
   6.35982452328560        5.96856675964351        10.4791179043412     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7953277244835     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.21264499017993       0.162724256834888        1.32612185471770     
  0.279741387045608        1.30665878194702      -6.380741603612428E-002
   1.27058234976535      -0.977800254595023       -1.76823496688902     
 -3.505338275138282E-002 -0.167238851712555       7.481905740474597E-002
 -0.106114001969476      -0.158511425398404      -0.218076504351634     
 -0.196904168512337      -0.165692728781242       0.647313612330853     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.26870345579789       -2.30223074660092       0.324743012140870     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.256057786301103       -1.17556650239710       0.632314887637057     
**************************************************
     Configuration num.    419
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.34304830900874        6.47799580283918        7.78729241426223     
   7.13715600640406        5.39408589119692        7.53522369384027     
   6.67360616239610        6.80250258471603        8.50659182297106     
   8.36659113404895        6.74273725577662        8.11191247843142     
   7.34500826650054        7.41644223524926        6.25213772840712     
   6.36613032656942        5.98790860595780        10.4823518312524     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7598239326264     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.22168879263262       -1.28271463795569       -1.83396311025694     
  0.527394501544670        1.04306632354010       0.360658468318141     
  -1.74409799883090       0.960722364153176        1.27084453084602     
 -0.321456431799073      -0.931306516806112       0.403810090069449     
 -0.510441273168382       0.406039053806154      -0.849335109856708     
 -0.173103115864226      -0.195705691698239       0.645635645492255     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.280988365169183       -1.06136685970673        3.42139747809148     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.48659478183545      -0.910635808826736       -1.04384380747879     
**************************************************
     Configuration num.    420
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.34779302006582        6.49025165261850        7.78831724739191     
   7.35095296847056        5.44242616292426        7.65755274665598     
   6.47400219702343        6.80397229153510        8.47256695592799     
   8.38734828643432        6.77195682381375        8.25194984436623     
   7.33223675471531        7.39464718931797        6.22782124062376     
   6.37433694478444        5.99886412768944        10.4869990688780     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7746033758074     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.14352579911468        2.39354663479337        1.79891861274825     
 -0.218873517139903       -1.36633839903086      -0.536119015031407     
   1.35978395787789      -0.376471862927910      -0.899637311744310     
  -1.96290721648317      -0.410468147583307      -0.416797969248925     
 -0.124845960067923      -5.018504605716492E-002 -0.576154433769424     
 -0.196700327850995      -0.190570577137724       0.630246906952291     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.32035711396438       0.627423457356510        1.47685500705652     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  7.640443171296386E-002 -0.614672345966105      -0.232482356616682     
**************************************************
     Configuration num.    421
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.38711550479098        6.56367588554328        7.81847382510464     
   7.32203691511460        5.42886173624141        7.68981961103368     
   6.46202360541783        6.79156600682030        8.37913356567302     
   8.23695220398322        6.74428364588104        8.38832963997718     
   7.32325729261647        7.37329047873851        6.19422136485629     
   6.38618132150840        5.99988499098748        10.5040178241730     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8370249222137     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.63669618304948       -2.28907740431494       -1.04840300128439     
  0.161957627350109        1.24665610412633      -0.214272912410621     
  0.476739144304647       0.299678803831535      -0.129686010292434     
   1.75646261095919       0.930612748930124       0.841929864397827     
  0.373489461389641      -7.058312218729130E-003  2.349861047464170E-002
 -0.132580343653703      -0.183058242810274       0.528485586396630     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.508181266303945       -1.51280457375482        1.40076526720425     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.567400345759227       8.249036163080763E-002  0.289132608621133     
**************************************************
     Configuration num.    422
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.37343068154030        6.54167412631739        7.81158849680214     
   7.41920351984568        5.45041697818753        7.59034102600773     
   6.41090405728294        6.87911662698620        8.32773755416162     
   8.26610232080600        6.87240005569196        8.57661166228353     
   7.31398097809758        7.35796094320007        6.16150126738369     
   6.39373075513729        6.00259489812475        10.5359051966558     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6757134622235     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.300967162335604       0.808412347897898        1.84582266147447     
 -0.125879156374251       0.668021883416446       0.401823928834917     
   1.26117645086799      -0.833657260708547      -0.541974357794040     
  -1.87128448389606      -0.603205162505502       -2.19128211884899     
  0.522929803517495       9.102738498608448E-002  7.236748554512951E-002
 -8.880248114866814E-002 -0.130144732671601       0.414230319919101     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.13053308488768       -1.48300975362652       -1.19430422627075     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.382843200004904       -1.38200685901909       -1.68452879661403     
**************************************************
     Configuration num.    423
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.35542490151793        6.57535593296930        7.82925522643343     
   7.40933947265395        5.52071221783004        7.65735253296538     
   6.41667561123061        6.89730770221927        8.11409521557196     
   8.09196316873958        6.94608944104779        8.38726153156971     
   7.29785467174226        7.35323542941519        6.14764779379080     
   6.43103897444159        5.98218631097627        10.5722038172725     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6708962803937     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.01929192515906       -1.13035894555470       -3.30516077813214     
  2.371237801921757E-002 -0.720251810486866       7.337979155884827E-002
  -1.80945990928756       0.183576275516130        1.38184769175553     
   3.12956352025997        1.63653566739895        2.14585128135556     
  0.672141619079799       0.121962895569941      -0.486984365911793     
  2.628393526513988E-003 -9.342994709901518E-002  0.191920574439048     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.07051821791459       0.903822756600141        2.43485186633599     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.988389589948861       0.615938727036637       0.119096216345024     
**************************************************
     Configuration num.    424
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.23829648253689        6.58642688228801        7.80895514894821     
   7.37515770360005        5.46460539907980        7.74899402200361     
   6.18330540479173        6.83805249947210        8.20559321997080     
   8.16308869959738        7.16180054326080        8.33817770552926     
   7.33214792712941        7.36952503033864        6.12903974756084     
   6.45304867717606        5.95365457498911        10.5863455906478     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6789735840625     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.656718231219998        1.18348356087207        1.07013564583126     
  4.837791962540802E-003   1.21870768456852      -2.070637429945918E-002
   1.92793748872009      -0.330017792911113      -0.246003289338454     
  -2.48714809564165       -1.65900608454065      -0.674788255211638     
 -4.974153689719739E-002 -0.301772404721775      -0.351432480501063     
 -5.032843672470528E-002 -0.112307279078053       0.223047087043580     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.47509020954789       -2.86513169277544       0.487418295124722     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.886670155330153      -0.769155425819270      -0.530155994382710     
**************************************************
     Configuration num.    425
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.14450056951637        6.62519928292033        7.79380175933198     
   7.38035289492815        5.45254992803731        7.80311687799483     
   6.22432607148431        6.75244166669625        8.32209296371764     
   8.00289910543592        6.90815973892154        8.35344461968551     
   7.38344401457620        7.41417017991764        6.10673478823897     
   6.44317373659165        5.92560113895982        10.5980545163759     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6739611720718     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.71026098522933       -3.14936342433261      -0.946000597363634     
 -0.907218493952533        2.05228956201236      -0.764771096629519     
 -0.876283412216236       0.617203043604235       3.361985428238909E-002
  0.543357914214148        1.08159277712025       0.748173543025856     
 -0.430587332739052      -0.500585907270862       0.735620276855270     
 -4.041286308518842E-002 -9.883423267105758E-002  0.193612640726003     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.358684753817616       -2.67936287348778      -0.503613407286852     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.723764488402094        1.44144638619896       0.435808723799876     
**************************************************
     Configuration num.    426
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.16654530108766        6.57729277227098        7.77253226963338     
   7.31585232125467        5.48325427473368        7.93461329204383     
   6.17866221939660        6.83866366336396        8.24449574641930     
   7.98015171170979        6.84779491931650        8.48546095404271     
   7.38293502023263        7.44024396161080        6.09461395601164     
   6.44746114707938        5.91097125561468        10.6016491659796     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6698145720450     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.033344613000707E-002  7.864511969085976E-002   1.51618699999237     
 -0.512387699439133       5.341060380720208E-002  -1.47063599359607     
  0.869668450922728       1.816211248298538E-003 -0.663694842349606     
 -0.408803544709101       0.964076924949954      -0.573463374532555     
 -2.998684294574796E-002 -0.987725931222362        1.04432444422836     
 -8.584168708235917E-003 -0.109348008466667       0.145720559290570     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.70042966689322       -1.04976076751168       -2.37268958838292     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.595157227271067        1.93129186135868       8.497415913790986E-002
**************************************************
     Configuration num.    427
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.22226166593671        6.54800039516957        7.77745642303409     
   7.27462194760212        5.43384704043407        7.94659950353280     
   6.27252666245481        6.94252103175930        8.00246328480218     
   7.95639967093776        6.93709036456151        8.54360057689976     
   7.35357746944672        7.46037539613863        6.09773470272335     
   6.45549877165022        5.88860006714058        10.6114067617302     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6291336625559     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.24950124723534       0.196204593601361        1.00334276211805     
 -0.159417327638277       0.728686824088534       -1.23818771681258     
  -1.23545782078917       2.003888097877245E-002  0.807485405133260     
 -0.488053001464849       0.109456039840306       -1.05691916190124     
  0.606139567397560      -0.974852285525861       0.442679170529197     
  2.826129354608736E-002 -8.093466660073759E-002  4.036070151849660E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.253822005570288       -1.99495141933793       -1.59051386646927     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  3.110178881932485E-002   1.54506534146737       -1.45387928695346     
**************************************************
     Configuration num.    428
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.27162306470928        6.61288756967139        7.83390338943557     
   7.19412321016465        5.63111796866113        7.39300748176462     
   6.32939538709914        6.97864696121424        8.11289844047068     
   8.18836969578591        6.90432665292189        8.39980035366403     
   7.33272569765544        7.47331005494022        6.12118639436687     
   6.44199802611371        5.83670511468067        10.6184993612485     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7521517720475     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.18628251345824       0.402124464008116       -1.65546943322822     
  0.277739579789996      -0.745959558352932       0.832365958718327     
 -0.989736069710124       0.370844663602474        1.26970969976240     
 -0.942740616862204      -0.367598939679787      -0.318470918037161     
  0.436095458156947       0.391545148809248      -0.114741844928306     
  3.219954173555004E-002 -5.192797489259240E-002 -1.151486037359186E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.514163121463772       0.529335524277887      -0.270566961638864     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.512616258972183      -0.487939795612533       -1.42673185196980     
**************************************************
     Configuration num.    429
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.25272151007522        6.62613108296641        7.82567561554810     
   7.23720447388247        5.66793672912765        7.31038029790244     
   6.40221499151636        6.93701072419524        8.58693685923742     
   8.21258817680140        6.74579214549698        8.34389561132352     
   7.34804674265732        7.47275076996795        6.10180869692420     
   6.42122380437808        5.84660036878801        10.6122742694905     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6196719338559     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.614226824771265       0.496259231481686       3.757566774028406E-002
 -0.554987340710326      -0.647029610861125        1.10464270461630     
   1.24819923686022      -0.671924332092047       -1.74958084259716     
 -6.058325441059899E-004  0.257028478061735      -0.220691820801529     
 -3.376015427796504E-002  0.612120575401132       0.675156129705688     
 -4.563754812423009E-002 -4.645741696664888E-002  0.153973118549571     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.47018029666986       0.416017927536152       -2.77861603743396     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.848059120859958       -1.07637282156935        1.10055048949768     
**************************************************
     Configuration num.    430
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.26907091441532        6.58862843350133        7.79689966474703     
   7.18996619025333        5.58590262353027        7.45656260694573     
   6.64201078765543        6.80110269786762        8.64712178811614     
   8.15923827745277        6.66853842591333        8.47116052511282     
   7.32720254120080        7.50336115117322        6.09304705597119     
   6.42474942813982        5.85367458062849        10.6025531724506     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4571566527875     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.75576773129679       0.322899980957003      -0.173296603921211     
 -0.279237596053618       -1.02741701441753      -0.133720390520527     
  -2.09080822052599       0.768240046862802      -0.182647100648407     
  0.630412905608063       0.227562045392669       -1.35977905832788     
 -2.175996500814268E-002 -0.209232431279063        1.63662578841082     
  7.611414352151352E-003 -8.201100540644229E-002  0.213281973136247     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.18851066860347       0.468680928193467       -3.24493049337184     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.130185345567845        1.23734047501701       -1.07029770120592     
**************************************************
     Configuration num.    431
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.22762962351086        6.57464070927371        7.77674006450793     
   7.43054014065114        5.45994906336786        7.60744739314274     
   6.27186943969802        6.88733698153111        8.21618950221636     
   7.91021956279850        7.06853459995068        8.53024026259464     
   7.30449580997971        7.60357520016400        6.24295384582748     
   6.49353151777050        5.72771308750274        10.4781742714933     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8099147614109     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.452785618904006       0.646255871551197       0.973409613911417     
 -0.455800028778772        1.65907047241769       0.146482940848004     
 -0.190654509485465      -0.976484340563432      -0.266754203187596     
 -5.390924030543469E-002 -0.871516071062696      -0.912849423668603     
  0.288695833382432      -0.319939406146356      -0.237932009583652     
 -4.052905727028093E-002 -0.135288528820591       0.295915355149604     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.440062615513958       -3.07827513508984       5.478513433218594E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.687273173608590       -1.08670410292807      -0.529437678293438     
**************************************************
     Configuration num.    432
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.24328570968750        6.67820545432900        7.82794762859499     
   7.28754858903146        5.71241496767834        7.50115859104510     
   6.17709344017769        6.63876019499813        8.16728906192080     
   8.01400666392207        7.00229215267337        8.50670105505758     
   7.35446214551731        7.71974413446438        6.28922098584462     
   6.44959841211420        5.58173409017920        10.4296825326422     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7564404264826     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.94500360654285        1.94733172272548      -0.163741008527418     
   1.15292047947794       -2.86728493896474      -0.980632197218070     
  0.870580704937152        1.09092571216107       0.353426022354384     
 -6.320179884736085E-002  7.327286566768584E-002  0.409832012788447     
  3.186828677085779E-002 -5.138380330233377E-002  0.154672077114053     
 -4.643931254794005E-002 -0.193804155385763       0.226888828403251     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.36615376202439        2.17024416898563       0.674235764200317     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.997267597690844       0.909999107293957      -0.244382270264536     
**************************************************
     Configuration num.    433
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.23915301926601        6.82172163965464        7.90176095003723     
   6.94204375891933        5.80571781365730        7.76528229454768     
   6.36899441033998        7.17027001481223        8.45013499510940     
   8.05610396179158        6.91866765313180        8.58945669089422     
   7.40286935435139        7.75177914986713        6.23240602969856     
   6.41202688519402        5.45528287866609        10.4082037584573     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8493964493712     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.15740485060432       0.728363011207068      -0.317051928963121     
  0.368660704820530       -1.04702573987316      -0.748677257829579     
 -0.307623789181840       0.833330391270928      -0.126910276512812     
   1.02537899910728       0.209216743376645      -0.129986632976472     
  8.655835660298827E-002 -0.647455235368529        1.21122377745780     
 -1.474078749902146E-002 -7.718598167396225E-002  0.112987656850421     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.387806226294892       0.302195344523133       -1.97909687418039     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.263587585394702        1.56345990850737       0.308261363245594     
**************************************************
     Configuration num.    434
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07851519143783        7.05512106577495        8.00688284084560     
   6.60469263083060        6.14369232885857        7.95027821455866     
   6.20456751061889        7.81109202582415        8.18643736875211     
   8.07305286312889        7.23541414103322        8.51936093554351     
   7.43810270479360        7.51031473695286        6.17190976172501     
   6.47224126356070        5.50804705325144        10.4456772456955     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6660744690428     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.120056954708642        4.16798280737614      -0.624182018008486     
 -0.280873144410819       -2.49055128125913       0.205211337006282     
   1.88005629568444       -1.01377604078494       0.375620703892095     
  -1.54311073483886      -0.515918090345925      -0.294804444063355     
  0.108238551049007      -0.135241278112064       0.221887855857371     
 -4.424133248616848E-002 -1.286217374504529E-002  0.115567772255374     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.28116252461154       0.746666272321465      -0.463173578674656     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.38317867788611      -2.172078026471003E-002 -0.649377426451822     
**************************************************
     Configuration num.    435
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07451342127837        6.95158277549432        7.94664018320206     
   6.69860350831609        5.98239634994022        8.10873196280613     
   6.33494296123228        7.67858811404355        8.22238843797678     
   8.02266924320583        7.15430724279388        8.64028223543976     
   7.45899004307451        7.52655676809971        6.21032502325572     
   6.43799418525377        5.55860666854848        10.4009887832750     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7578291527709     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.69519401465474        2.59553924942289        1.02461641374859     
 -0.274857282483197       -1.61528400887490      -0.404393356795956     
 -0.568571209804721       0.321615329936840       0.437824036634683     
  -1.81653557564545      -0.607245509064914       -1.60710007938366     
  7.626346729262314E-002 -0.539692567304876       0.198387964317845     
 -0.112239909950022      -0.153773395758881       0.349162594871253     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.54413864190471       0.935553210971731      -0.779640775267788     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.293560075760658       2.207073090146271E-002  -1.69026217208028     
**************************************************
     Configuration num.    436
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.11401786825347        6.95262537723017        7.94526700382648     
   6.70976996061703        5.92203150695499        8.26580927257153     
   6.35519751720761        7.63399821335671        8.40347976813993     
   8.07408453868099        7.10254358493087        8.56892943278591     
   7.46901930323336        7.50129210513328        6.23169160360552     
   6.40757181805540        5.59677947793851        10.3575097087965     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7291836910483     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.541636629640102       0.261464669117037        2.10703286604433     
  0.607761552747439       0.778005727134544       -1.24848008852538     
  0.439241394078736      -0.123490757553615      -0.564513485456284     
  -1.21434169590195      -0.240595710266723       -1.03571863122419     
 -0.202090999140047      -0.390799784452836       0.169333146697065     
 -0.172240152596067      -0.285941540869512       0.572704408934114     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.08064728785574       -1.18615006976434      -0.459100674097550     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.360756884842947       6.366451762206748E-002 -0.371197252152318     
**************************************************
     Configuration num.    437
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.12197784338057        6.95862197010619        7.94977803653278     
   6.70906044060560        5.92374777844833        8.26539317426268     
   6.35777089374591        7.62680883162355        8.41468621991291     
   8.08634337469772        7.09196025223190        8.55646693055142     
   7.46911410504289        7.49762746766150        6.23399217914894     
   6.40358523448177        5.59977123164256        10.3538223516683     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7387264363547     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.371393808171338      -5.838890030178409E-002   1.97502187235183     
  0.679096027954699       0.881832384087603       -1.26230112665947     
  0.473532179945649      -2.375050447956713E-002 -0.551403970235561     
  -1.13505493519401      -0.162339855370113      -0.896488733761967     
 -0.212016164254078      -0.346881977372824       0.148344756968538     
 -0.178256253759951      -0.291557810940924       0.586477075471793     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.06964610764543       -1.17747368949216      -0.299896748323254     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.383388087533109       9.722051460174862E-002 -0.266864452655738     
**************************************************
     Configuration num.    438
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.21196256281316        6.95149652233955        7.97861323248053     
   6.79349877951213        5.99501408880434        8.07654101172154     
   6.44497082658506        7.59107478216464        8.44602772676826     
   8.08167493927775        7.12342940679804        8.53153945134153     
   7.46711233008944        7.46271504535464        6.26250801558255     
   6.36097256286986        5.63142806222899        10.3309752842009     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8527790945102     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.57283195755717        1.84697137228738      -0.353676245616496     
 -0.113257052812609       -1.70436368209578      -0.246894006992343     
  6.988447961077615E-002  0.161091405467488      -0.375834629580888     
   1.69669668556081      -0.124336680496247       0.722443553193844     
  8.923110788420135E-002  6.801339815175717E-002 -0.333877705948108     
 -0.168885404961480      -0.248363577219492       0.587337808076639     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.954926931030367        1.37989942452415        1.69008978886447     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.650937863206301      -0.757381686378184       0.397988510148908     
**************************************************
     Configuration num.    439
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.18044300337794        6.94575719445969        7.98519956770625     
   6.92500880657597        5.86373120660927        7.82857944988582     
   6.51907471528676        7.66305034460397        8.43588298497206     
   8.12972137219318        7.08665427945882        8.46707418293860     
   7.49219477429130        7.46258008164930        6.31106143685005     
   6.32510401826277        5.64163784071586        10.3074862085095     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7550821188179     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.444171147896137       -1.22527169794799      -0.513431657048787     
 -0.217204011708698        1.23589220818913       0.980726453482887     
 -0.952391889891262      -0.270700199845945       0.164644289601519     
  0.595124518338179      -0.401680009459614       0.550128114553354     
  0.262049781896921       0.879192875070634       -1.71443054334306     
 -0.132626316912508      -0.217526402059590       0.532616657807952     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.790387983298014       -1.29651030956396        3.67921254354628     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -5.125698710728201E-002  -2.25771536638192      -0.765277116332035     
**************************************************
     Configuration num.    440
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.15677893151290        6.91954971254272        7.97357364636221     
   6.97669753277860        5.87419433964004        7.78834404365766     
   6.47118065230315        7.68092726342674        8.44572848699860     
   8.15344597849626        7.15684711791308        8.44190892495146     
   7.51306127412513        7.46781356857672        6.32677231048441     
   6.30992593291022        5.63694533464709        10.3004150671356     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5861075120508     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.51318394876579        1.85960351899627        1.06470647789638     
 -0.637466366044201      -0.190811805607028       0.993974821127116     
 -2.163969092854963E-002  -1.52757849427338      -0.512405394891268     
 -0.891105467612528      -0.932635827117302       0.184026625792525     
  0.168132635067038        1.00884220734335       -2.22744265971803     
 -0.130075221881695      -0.215976055175255       0.498257609137242     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.06625366320175      -0.838457885326827        3.87282252559301     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.639013701611176       -2.99379878455630      -0.793837087107664     
**************************************************
     Configuration num.    441
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.19920235844431        6.94422042042816        7.99011702964254     
   6.92222636865114        5.84198666935087        7.99867252964370     
   6.56212381036153        7.60465476496055        8.48369165192758     
   8.12735803726925        7.08454478823948        8.45672363521410     
   7.51604652219143        7.51026642951538        6.33384351039392     
   6.29168950894950        5.60143201684652        10.2654753748527     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7418618202844     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.369516688455480       -2.27916774880870      -0.939622760268010     
  1.751942844255101E-002   1.54969220939620       2.331062913342756E-002
  -1.76578333789814       0.801059913995550       0.587636705366891     
   1.58636419532881      -0.230608140971300       0.972476842514824     
 -1.769281937969597E-002  0.471078031799539       -1.31379829307742     
 -0.189390052061622      -0.311993108267564       0.670855412056138     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.98905915335118       -1.00449560142380        3.81044777263451     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.663064313954412       -1.06213426729519      -0.465511056488320     
**************************************************
     Configuration num.    442
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.28433405704570        6.92768062658759        7.99399069884007     
   6.84709996172657        5.87714352445572        8.18466190347285     
   6.50267764252429        7.55468415713577        8.55847865997642     
   8.27940438539721        6.91304735355589        8.60341491086471     
   7.49598658255965        7.58233442281765        6.32697908390530     
   6.28142935854658        5.55073296343733        10.2365479187554     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6649334159558     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.223134409210472      -0.341302009436383        2.51700582525678     
  0.573247581121932        1.06756392895651       -1.08641078133535     
   1.25337531633358      -0.485652509641391      -0.842159206453663     
  -1.45658962446950       0.343109043220150       -1.18945569686847     
  0.113426575863045      -0.170494841035147      -0.134121564917645     
 -0.260414953273279      -0.413405620215186       0.737297014116876     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.71658389406135       -1.37644493533917       0.148539563006578     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.579557597613195      -0.431498640589181      -0.753324002877723     
**************************************************
     Configuration num.    443
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.37910599286537        6.90052533765652        8.04705034226544     
   7.13716989373569        5.79695962839632        7.86810741144884     
   6.57186644684443        7.57636987172905        8.51064944400566     
   8.45344168517745        7.15088757811020        8.27890990162602     
   7.47395325829828        7.66080811962801        6.33473517163014     
   6.22622820816664        5.46628335615639        10.2691090615758     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6490077441445     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.152731927485566       0.580165878161089      -0.784760778895619     
  0.225445777496374        1.68488065632764       0.701048195022546     
   1.35732751927949       -1.56903324131522      -0.183503265634347     
  -1.21004331833164      -0.675484743820594       0.832261083095912     
 -0.151196895703723       0.149847051989861      -0.863152525037317     
 -6.958975175777583E-002 -0.171242827044403       0.300126016191271     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.71320800226850       -2.99578928701253        1.68388539520346     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.314622903992073       -1.62419901292585       0.410427518173427     
**************************************************
     Configuration num.    444
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.43189030174459        6.89603207221586        8.06409510394468     
   7.29012652659638        5.93451165744435        7.76194326564924     
   6.70469375525136        7.55347415848653        8.49033422378775     
   8.41274470841530        7.14428475735625        8.41201555039529     
   7.45567833105340        7.64697729048820        6.33902636401410     
   6.20588148907793        5.47249305664850        10.2584826230692     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6364123685835     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.663471691834824        3.13183362276049      -0.971107719665030     
 -0.877206837948457       -2.73993255947761       0.247901945721640     
 -0.776636537340000      -0.556392200920949       0.729134687851238     
  0.724061117767152      -0.219560185722654       0.591574710781519     
  0.270193777152411       0.486652751728424      -0.801664692738731     
 -3.746403198591433E-003 -0.104159860524835       0.205601920850812     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.739855726092848        1.98710910757570        1.78627771902532     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.657523331986606      -0.462825725285872      -0.234982242627674     
**************************************************
     Configuration num.    445
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.50807970452373        6.93891039192300        8.08208288853889     
   7.29753508256908        5.75024265440892        7.87154789739049     
   6.57824725138988        7.34639357141571        8.52559396416177     
   8.47613045541926        7.05627113138200        8.60836604928058     
   7.43441559299609        7.65718906029345        6.31685761000967     
   6.20604151892646        5.48831795934598        10.2456840712388     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6220292693781     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.46667493526509       -3.03085772825913       -1.41355567070671     
  0.583768263711064        2.96550264983845       0.755002337818681     
  0.873069200189795      -0.196040969509158       0.195344661789319     
 -0.473118637759808       0.387138419890717      -0.401061289992602     
  0.588240507341652       6.106777448290283E-002  0.523309710229687     
 -0.102475885122079      -0.187585485022260       0.341851624062649     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.72837705143041       -3.46635408476305      -0.736379470451393     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.157645612831057      -0.891575899779963       -1.11735696567536     
**************************************************
     Configuration num.    446
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.82866738419834        6.78504466908248        7.82535992566569     
   5.91032380750570        6.12693449974764        7.31607117527059     
   6.43476788132594        7.55079306763158        8.49599706254867     
   7.66384548286058        6.20885138380221        8.06095776037940     
   7.67371005571623        7.82146697467902        6.34123548753035     
   6.39518324587960        5.39870414715524        10.4041100536163     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5800097463782     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.18320757303675      -0.127071977381668       -2.87269877149056     
   2.47849628385096        1.71188237000053        1.30338025316766     
  0.340628701809382      -0.276426796663714       0.122987077428595     
   1.05415006312602      -0.957136304608350       0.987223741232469     
 -0.633346334029059      -0.351432771123322       0.521220208391579     
 -5.742564272514952E-002 -7.846671014054940E-004 -6.008969131284016E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.41839930690120       -1.54212660910920       -1.48097106584105     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.36477231166627      -0.629468091471282       5.200882295900028E-002
**************************************************
     Configuration num.    447
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.79148672678376        6.72153121923034        7.78557269257379     
   6.05923329600521        6.26713886817263        7.30406804656251     
   6.52960238086908        7.53556981607187        8.43088629791541     
   7.73172883269827        6.13988785021532        8.00684561595460     
   7.66170415275403        7.83530210580791        6.34248545808925     
   6.39341583946221        5.40164636339720        10.4274436886752     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5630603208951     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   5.60217879766147        2.17444907626982        1.02020801268505     
  -3.39737627625082       -2.29744733987812       -2.05832411836760     
 -0.122518446594097      -4.841783287461240E-002  0.716697307834670     
  -1.51875906994471       0.453578362682260       0.306160310577130     
 -0.496045337071373      -0.294982144077819       0.153356784695307     
 -6.879480537933907E-002  1.326268293039362E-002 -0.137905507882953     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  7.982666675518367E-002 -0.134775025168626       0.541257716737029     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.69700674984580        1.57579512004884        1.66124405290222     
**************************************************
     Configuration num.    448
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.87222753521148        6.70831808288901        7.78553590210996     
   6.12332501936503        6.30760389780543        7.28640812156698     
   6.64577193820751        7.25835107309019        8.69071463122348     
   7.64209832285667        6.04587316478444        8.09834742033499     
   7.64743901750024        7.87955401511500        6.33765589821812     
   6.37265798194824        5.38986020245937        10.4040508485289     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6180249570664     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.67994156457455        2.79527182740998        1.34333320204525     
  -3.67012431608804       -1.98420127431174       -2.12619812608125     
 -0.364954566304941       0.716064340998526      -0.126192007042047     
  0.877833499323189      -0.784420439997556      -0.236546359641995     
 -0.464175275865672      -0.684850159516980        1.14526629564713     
 -6.153887422384974E-002 -5.870145499908376E-002  1.425692652629319E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.36289822474957       0.401027514056504       -1.06747267602719     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.192270879913937        2.12225359326399        2.15057414233607     
**************************************************
     Configuration num.    449
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.89910603813855        6.74224913515543        7.83413432596532     
   6.12552847763474        6.16696440999010        7.22420976195824     
   6.69291108233879        7.52146907422346        8.46934185229947     
   7.71640487138247        5.96310852169190        7.98960654478149     
   7.57948040481296        7.93463275045153        6.39364616682797     
   6.42104744247809        5.31992553167455        10.3647931659719     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5835285064711     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.27050524885220       -3.23550616886622       -3.85906835251246     
  0.301106293026764        1.11789027360132        1.30781565124304     
 -0.780591324751224       0.992613828377928        2.05461058916169     
 -0.774102984660041        1.54470844874725       0.442737441038324     
  3.108867160959076E-002 -0.406492830197995       0.141742423268736     
 -4.821141426635147E-002 -1.243761460893674E-002 -8.687918635681054E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.13884293959062       -1.89329250326579      -0.188690302518790     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -8.008131123906506E-002  0.755096856074765      -0.850857657462406     
**************************************************
     Configuration num.    450
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.84949081508165        6.78803067996031        7.82052894093680     
   6.02154544059026        6.11056253759401        7.58972772239258     
   6.58245119140581        7.30610413571006        8.80224574773420     
   7.57026071296902        5.99013395291035        7.86224409849797     
   7.59108546053851        7.90361127428948        6.42528436237927     
   6.45676390265555        5.35614662435485        10.2894417740993     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5745765038689     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.971703872146302E-002  2.429242644168848E-002  0.552972951717866     
 -0.918924852264939       0.817450664944282      -0.916214413528634     
  0.886411795309568      -0.347268982200285       -1.36897443884439     
   1.18011671756129       0.235260881850647       0.796670395621419     
 -0.943391630640800      -0.526617766169235       0.715398231960693     
 -0.133656271924186      -0.203435561738168       0.223471271150014     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.124399533591360       -1.59756902563432       -1.75970975275527     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.677226000802527      -0.198580393160371        1.97864147840485     
**************************************************
     Configuration num.    451
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.24424904694858        6.74181970164979        7.98426356255271     
   6.46880036799396        6.17676431283629        7.55011783623971     
   6.93484667886642        7.68128630500319        8.59074901833078     
   8.06807750787537        6.17700856718984        8.24289410397455     
   7.81422051190248        7.72887499300342        6.49675503255957     
   5.99009959418312        5.49337590719347        10.1515381727146     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6820515507561     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.39532438069047        4.01338597504903      -8.863560792296732E-002
  -1.17734506292853      -0.671670125312118       4.035416081140554E-002
  0.397230526865013       -2.39828864240790      -0.312895460427239     
   1.66903216343232       -1.03336100937618        1.11057976553273     
  0.584214805417620       0.258121314519515      -0.951364397739886     
 -7.622029022762983E-002 -0.166143760726186       0.201234865820424     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.85863618199773       -1.26505875636622        1.43277237286175     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.694743141026053       -1.95242354741418       0.170264826184125     
**************************************************
     Configuration num.    452
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.30333012476137        6.73166245306048        8.00091928456835     
   6.53795335956883        6.09719008237772        7.50459902902976     
   6.91294443336465        7.35246452246134        8.75527239460996     
   8.29798481138831        6.19813373346508        8.15392199366052     
   7.76823043363919        7.71888043754650        6.50058412197619     
   5.99262093991693        5.53958210208800        10.1395250296665     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7763131685811     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.27287313905502       -1.93830440247088       -2.39275152401867     
  0.440736404396057       6.154013183798750E-002   1.01142762878700     
 -0.232818729738145       0.759261872100374       0.971269089222815     
  -1.56273191083887       0.450508243338437       0.537153755317850     
  0.267670246389628       0.938457317772127      -0.536183482689761     
 -0.187223925389324      -0.270215201599445       0.409324645823078     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.83349906155618       0.842375575916696        1.48334887473802     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.816245421327400       -1.23067444830244       -1.28621260260376     
**************************************************
     Configuration num.    453
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.37742830324752        6.69477301584932        7.98404796913857     
   6.62848194708143        5.93903833991398        7.67385150121216     
   6.95057774563305        7.04004625714685        8.96012589132913     
   8.34063666365932        6.23243663663314        8.25397542121916     
   7.71775370804543        7.73866135729504        6.47621769913718     
   6.00354009695646        5.56921534599766        10.1294842988161     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7169587797837     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.394714552940275E-003 -0.871267720894122      -9.578535111973929E-002
  0.549048155170757       0.254618060724405      -0.122985972679540     
  7.985764298633180E-002   1.03327831252953      -0.821552566115445     
 -0.146941986996980      -9.559577841709480E-002 -0.316953378959829     
 -0.126952460521809       0.137446462289277       0.604090191437097     
 -0.362346378657340      -0.459038321316060       0.752715801043137     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.636402602416745       0.315003696773355      -0.486793941904705     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -5.027119052436034E-002 -0.226553395672127      -0.628724893946832     
**************************************************
     Configuration num.    454
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.38513024645950        6.71355847733973        7.99295683088364     
   6.65485424537229        5.85149808223808        7.71941827451592     
   6.98635798491092        6.99661719663943        8.96622797525767     
   8.39398929108500        6.21880648724847        8.29663699816802     
   7.70165042433686        7.73724204502963        6.46942168127164     
   6.00726012579515        5.57650626926193        10.1252799601261     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4795804092585     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.13212385295046       -3.19934011751630      -0.815721226442136     
   1.23040170008773        1.41546754503168       6.491243280017180E-003
 -0.473822865405044        1.58814181265089      -9.458224592109129E-004
  -1.30339003170193       0.667714196537195      -0.823855505549021     
 -0.192212835828827       2.346450374055965E-002  0.810605509815831     
 -0.392701490681877      -0.495898458813011       0.824111935218356     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.92199420420652      -0.948601613881959      -0.104275105980508     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.284745977700840       0.284283665197072       -1.56710302048854     
**************************************************
     Configuration num.    455
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.41986353963064        6.68514460397219        7.98483772330376     
   6.78201992120246        5.85153728467936        7.76725635083567     
   7.01005588844014        6.97315632459608        9.05591451859864     
   8.36220131222075        6.08231585292094        8.25371441966608     
   7.68169860916383        7.74104824197157        6.47398634976442     
   6.00536870102335        5.59585794174729        10.1154607991408     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3817281707572     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.53406707119533      -0.945299521467176        1.63938422770838     
 -0.979963176018010      -0.178114278299198      -0.878874873452669     
  0.405552380441291       0.722589938933079       -1.93508830803038     
 -0.452619701054430        1.20004352097705      -0.610107117285816     
 -7.057970841615915E-002 -0.282023322987743       0.879442781998763     
 -0.434871530881973      -0.516396894476351       0.905835077304953     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  7.688352319542793E-002 -0.580396317856218       -1.68031097032999     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.46315183163814       0.461606695032779      -0.245825658762545     
**************************************************
     Configuration num.    456
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.50865421686525        6.60872591374043        8.00421358643377     
   6.75174098652750        5.83033405330864        7.63585388606307     
   7.15562687646549        7.08252653302849        8.85603306454994     
   8.50385518658293        6.15602820557998        8.12706986026819     
   7.66134529071931        7.72644879577924        6.53206799580246     
   5.97389840489639        5.62264893447197        10.0895643544286     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7530634490943     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.552389713348597E-002  -2.23397853768448       -3.18768174438767     
   1.08361289098877        1.04163787282778       0.789441495023981     
 -0.705342871673636        1.28935299798339        1.43077778892360     
 -0.181840043615380       3.534689162658432E-002  0.115073567455724     
  0.175831661225844       0.312937930980074       9.004705049451464E-002
 -0.428549137868955      -0.443795956333299       0.762674469750316     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.584197296885668       3.763978875072182E-002   1.84745457378147     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.443519969070750      -0.583504687758606       -1.96972527881429     
**************************************************
     Configuration num.    457
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.59880964479573        6.45374578832173        7.96325826363320     
   6.80061594209651        5.88811809825735        7.59989241824501     
   7.31869086372065        7.12582243336440        8.87331759409095     
   8.67030831136319        6.26905800280423        8.04305731754759     
   7.63945857427326        7.73386489737481        6.57666144583735     
   5.93322248778008        5.64962024886031        10.0675355061242     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4354538307591     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.953123381346038        4.48064613667408        1.43111540346420     
 -0.679567994652116       -1.70647792555657       4.606832243127738E-002
  0.146232283473487       -1.54414323207258       -1.54155773119492     
 -0.214927651934171       -1.25229894124885      -5.504073181570820E-002
  0.197407102906632       0.399561518552159      -0.505033495672981     
 -0.401673835590561      -0.376047282352160       0.623384571100293     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.344810275052624       0.410858179486971       0.196300214508127     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.999809873127388       -2.01506556416362      -0.667172024270557     
**************************************************
     Configuration num.    458
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.67967767223468        6.36986965420461        7.93703732567281     
   6.77611924397238        5.72810607279656        7.73250793086511     
   7.42711089420792        6.98763036872422        8.76583421641429     
   8.77634361415474        6.13004211485059        8.04395080765098     
   7.62926811728185        7.76950991950128        6.59990652976389     
   5.89994182009845        5.67938848318730        10.0509714593652     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5380847129047     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.197975439602337        1.30520854593990       -1.06796634299764     
   1.50533536500877       7.564689721290832E-002  9.493106912959112E-002
 -0.346174725805818       0.234638101371251       0.888782421278309     
  -1.18227646205395      -0.687638824478672      -0.512281868064837     
  0.234643188987690      -0.613920568452953       4.083058056922993E-002
 -0.407462854245408      -0.316384036577356       0.554550549386941     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.23324910243208      -0.847592107178850        1.28072933274879     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.270886156837855       0.274558472601885       -1.71070476484475     
**************************************************
     Configuration num.    459
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.71131691830437        6.30143901024616        7.91334872556118     
   6.89772542372534        5.53256578271099        7.89201529389894     
   7.34269575020961        6.87318901894032        8.76217461837688     
   8.67308820119731        5.91606321153988        7.97567802414405     
   7.65685579886878        7.76007456081722        6.62824526097846     
   5.86722549346217        5.75634428003246        10.0232475937889     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4645350023397     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.67713169568176        1.72261914669900      -0.280455452390757     
  0.414907972421197       0.510743663168567       -1.01965964396744     
  0.611325036961237      -4.800146943521958E-003  0.387247183012781     
   2.06841304632353      -0.558482703551391      -4.019242640889654E-002
  0.141616221838764       -1.33231970832946       0.235831139054186     
 -0.557835921174292      -0.339040441855585       0.718600212471286     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.72731539520455       -2.31108983351965        1.07132509427880     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.240551718238464       0.910065502580777      -0.636918163790306     
**************************************************
     Configuration num.    460
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.69470693242118        6.31308829611402        7.94552093021438     
   6.94319774593214        5.56457067030252        7.79312161751622     
   7.36007651016007        6.73808021078463        8.87317244509596     
   8.78656781729333        5.91487907818441        7.88710864968852     
   7.68195408131768        7.71419852508891        6.64992149461514     
   5.83283334154336        5.80709845270828        9.99714226592229     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5962175038869     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.69357206021570       0.557047417338845       -1.35350077317585     
 -0.478101106606109      -0.482362039718480      -0.939262933484723     
  0.371646747957481       0.636502140101761       0.644535853328729     
  -1.72082475887808       0.528957026974787       0.304024414230267     
 -0.137194980680329      -0.895673799801903       0.491561236749272     
 -0.727306956093230      -0.343695582672741       0.853445152027665     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.764670653585837       -1.12772189960428        1.31559025812837     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.25440671454863        1.03683305090394      -0.712029387878491     
**************************************************
     Configuration num.    461
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.70084795738351        6.30183024295201        7.97423796526761     
   6.95230781184393        5.57794255771921        7.55567254187751     
   7.31853089081197        6.70750444312381        8.94166641702191     
   8.68599209837219        5.99627770702267        7.92091329756510     
   7.71673940195103        7.66676016047526        6.66686679735875     
   5.80722281475678        5.85291879432660        9.98190432389524     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6053112512629     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.43961952791239        1.22899958564244       -1.36041169764550     
  0.752221072396314       0.481181107066921       0.558775333780214     
  0.343466030247898      -0.150244686125858      -0.691989411179086     
   2.22478352866161       -1.07815528920259       0.212906166027741     
 -2.212665772777528E-003 -0.125698248673240       0.278317848864860     
 -0.876989418905920      -0.356817494363008       0.999587343264504     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.39295026976394      -0.590011032943304       0.296244539684778     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.644530011663900      -0.739677633161336       -1.68512237036635     
**************************************************
     Configuration num.    462
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.63906547751165        6.29967397108325        7.96108338553410     
   7.08395346742019        5.59882811391808        7.39205323618785     
   7.21748757558114        6.77495759293307        8.82280433436187     
   8.71280125083742        5.90730372238878        8.03163481889334     
   7.73739430933021        7.65091695787243        6.67976185113663     
   5.80264087404641        5.86954626955214        9.98800002571615     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5618458952797     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.04124846804667       0.627367326275218       -1.76692376915868     
  -1.05616746188758      -0.899307833627545       0.192100574297050     
 -0.275691607528190      -0.167378646356509       0.496554645287628     
  -1.16218540623472       0.511043071753246       0.309946693930980     
  0.305798089392343       0.308711096203750      -0.219381598970507     
 -0.852758535564103      -0.381559563664958       0.985067644778918     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.470707342036290       0.348429498870046        2.03030204444743     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.68942668963865      -0.676728265365261       -1.66788226417777     
**************************************************
     Configuration num.    463
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.64003082644773        6.28378131704272        7.94410259035315     
   7.08118352108595        5.53420372363183        7.34893296320879     
   7.14777112293893        6.78387440914539        8.79137877313532     
   8.67805267851648        5.87214462033831        8.12055380895724     
   7.73769340830116        7.66285631845233        6.68843548249364     
   5.81108885170708        5.87068018051637        9.98386301646005     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5948400961281     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.19234416605235       0.170771609271254       -1.52237985759135     
 -0.165434239452596       0.271549758565209       0.904418758849459     
  0.115264054740254      -0.722259031176096      -0.208992984492252     
 -0.742223959362004       0.593892655942341       1.690217249342374E-003
  0.493376920578557       7.534519976128325E-002 -0.229382223560760     
 -0.891601307944631      -0.390095416799964        1.05262585673928     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.380698854248133       -1.00381122410250        1.21488801584933     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.40755778923781       -1.40324914766795       -2.15854422880221     
**************************************************
     Configuration num.    464
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.62626797039100        6.24102988156320        7.89187615986555     
   7.12451103227322        5.46582397209868        7.41420019725741     
   7.04320737848210        6.65160664682288        8.68370255057125     
   8.58569344624257        5.88587251820011        8.31704449442860     
   7.74823049918369        7.69652574297216        6.69010735284852     
   5.81821153745073        5.86731133252113        9.98684650857714     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5657956413486     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.88070360877641        1.80196528874074      -0.153056625638643     
  -1.04277868204367       -1.32516911860556       -1.10130417436253     
 -0.514183694233285       0.301787210427106       0.512373776091116     
  0.110373815584287       0.444031192779544      -0.582422536650116     
  0.482173587448040      -0.786069856137088       0.187604688775104     
 -0.914588505428852      -0.435040833371183        1.13571308924577     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.92373027404119      -0.522535786493406        2.22110111946037     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.46887552106877        1.03827887017644       -2.14211784101360     
**************************************************
     Configuration num.    465
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.62608096142683        6.24039121852014        7.88608911636114     
   7.17379799118191        5.42488183407584        7.40477681895951     
   7.01485910387259        6.60817905507536        8.65867132467240     
   8.60454451985194        5.90631428176581        8.36353911665112     
   7.73553526481376        7.70152267400557        6.68502196869528     
   5.82760315551013        5.86794029719256        9.99287365014030     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5219487265051     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.67641576158830        1.07942417621993      -0.370419664493521     
 -0.761273620793681       -1.04700234230735       -1.02203965120630     
 -0.877961602555690       0.588891922960420       0.863770269587892     
 -0.565878002257485       0.713011295884901      -0.942749418695219     
  0.460087327881891      -0.892970609654683       0.298270246223463     
 -0.928676211846257      -0.441954450966293        1.17394533742285     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.38190440646061      -0.816394619999700        2.20894943449248     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.38021418938413        1.35770435372021       -2.81253815934400     
**************************************************
     Configuration num.    466
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.65740249032906        6.23340840023304        7.88477017829534     
   7.23587936959304        5.29923559880602        7.33260851161808     
   6.90398144572425        6.55500581556456        8.66031267042625     
   8.58619476768204        5.96971717826645        8.39375507850580     
   7.71524761910535        7.72074919161654        6.67039845985667     
   5.84296132309473        5.86084590846452        10.0113550769071     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4989547640530     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.41517037571521      -0.345331476171167       -1.19265126625181     
  0.681573757368600        1.64015491719884       0.571619925175218     
  0.570573729329080      -0.193843495480609      -0.744678347388973     
  0.591031732390967       0.421575343828130      -0.401648548139676     
  0.528297750720908       -1.10583559334005       0.521340864432164     
 -0.955415036784601      -0.414532801401153        1.24566289672677     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.977757187625756       -3.45475872733449       0.484005959754099     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.487971517237814      -0.305311212326672       -2.09373047102132     
**************************************************
     Configuration num.    467
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.65893687472106        6.20561323503134        7.86682599562596     
   7.34230283588064        5.27090768789108        7.38884238914370     
   6.91136379773797        6.60794946126647        8.49789231613027     
   8.59694119920303        6.10408732308260        8.31517696230022     
   7.67210077277080        7.72702855009945        6.64763124153209     
   5.87504884467822        5.85052994067996        10.0558361518015     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5282691624216     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.910155678607677       0.989796931035948       -2.19084744602465     
 -7.531403214048252E-002  0.335581070318863      -0.402225433125274     
 -0.648741884265650      -3.981276983439849E-002  0.914457448365533     
   1.76477075319988       0.134849806924510       0.662391650803626     
  0.511649721336962       -1.08296409582679       9.099703817011728E-002
 -0.643151682493932      -0.337438267073148       0.925910170271915     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.51790988569174       -2.25458461186135        2.37815600281669     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.586396751943953       0.462920596817821       -1.45362657623890     
**************************************************
     Configuration num.    468
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.61022346533612        6.23073922678465        7.86082453366197     
   7.37432430062107        5.27540716271221        7.36996676668915     
   6.81645120200143        6.67252451518789        8.51688820276870     
   8.65700173943737        6.18171530514785        8.31046585754468     
   7.67368448573764        7.72102237495851        6.65638916106461     
   5.89020810219083        5.83560993695387        10.0494999196118     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5337885601884     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.05571168190774        1.62995134545958      -1.870158157789421E-002
 -0.228843256536594       0.411913657278055      -0.230273322803508     
  0.802198275455662       -1.08039910525852      -0.185438139028048     
  -1.26716046291483       0.144419432140541      -0.318118811433335     
  0.378795909790043      -0.737583369559516      -0.310597206007569     
 -0.740852051551702      -0.365103040334992        1.06346619517744     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.06503762481717       -2.19746096353318        2.00736968185701     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.37008651793857      -0.655191704207433       -1.81782947392490     
**************************************************
     Configuration num.    469
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.56302185703920        6.30172771712292        7.87560675558184     
   7.29297596427716        5.29451977558695        7.45846140754692     
   6.82427895007115        6.53529035845825        8.59597026785410     
   8.57018792344106        6.22853356924873        8.34808051575193     
   7.69662831569425        7.71622019126703        6.64518704324598     
   5.89682289153487        5.82239579147178        10.0383309162296     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5695832620472     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.09341352853911      -0.443581451212314       -1.53231328952216     
  0.203175916672159       0.945551112009366      -0.417173197063710     
 -0.832207372207753       0.788559639847373       0.628302413269608     
 -0.478232028728837       0.105623458749233      -0.243026764219108     
 -1.624145017279692E-002 -0.842138706767468       0.133831792526656     
 -0.970977351708909      -0.553702371451092        1.43283814097725     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.04583561869214       -2.08147524692862        2.81250222733593     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  7.108738257978633E-002  9.353749090186557E-002  -2.71718564750674     
**************************************************
     Configuration num.    470
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.53261050844629        6.31086932556066        7.86625275783094     
   7.36782281873911        5.32648970357488        7.48680075139604     
   6.80202269237193        6.51779614772721        8.65460803524799     
   8.58585552595157        6.25082838453591        8.38768207307137     
   7.70417239319077        7.71535293885246        6.63714953955744     
   5.89380582473222        5.81705450140537        10.0388264590488     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4439945536130     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.44369598204181        1.26378731979623       0.661096579119753     
 -0.386829341567581      -0.611984663684318       -1.21382284078346     
 -0.227696828647461       0.590662832777492      -0.340086524767743     
  -1.64199922738179       0.246537419562808      -0.842190683797484     
 -0.136038554860123      -0.888735509693606       0.170483630646184     
  -1.04999638471132      -0.600442887510858        1.56819764996364     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.316801210600580      -0.741293382076925        2.36533514932637     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.694524897280752       0.600437249599110       -2.73259764352485     
**************************************************
     Configuration num.    471
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.48612824010470        6.33320784270667        7.87491028284612     
   7.47798753601287        5.28898994789895        7.32309419683912     
   6.75104751222091        6.55620518130690        8.65133105811468     
   8.39585444632706        6.35028622688891        8.35677449151703     
   7.74877034050398        7.71360122410816        6.61839891951159     
   5.87602459680963        5.80274525402486        10.0713893885403     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3819315251556     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.561862899187836E-002  -1.12486073468250       -3.15054121580987     
 -0.615024786631354        2.02013026603470       0.816465843384733     
 -0.815183362604046       0.110443647331380      -0.575750236019774     
   2.45237786905790       6.121055768734075E-003   1.32308267805721     
 -0.250877863186138      -0.493457414525780       0.150148412985312     
 -0.857898414249548      -0.517482930884363        1.43613158294296     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.29752093016645       -2.80136911884959        2.14184653404157     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.554333977597880       -1.37806124080590      -0.597414615555272     
**************************************************
     Configuration num.    472
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.46385822221460        6.29367829137768        7.87898966493278     
   7.41025382083163        5.49957064942968        7.26195949084184     
   6.72787758046900        6.72771618907974        8.53258727744593     
   8.58206388132037        6.33947216288542        8.22416474787929     
   7.80760474150363        7.70378134274210        6.59625091122875     
   5.81667029116715        5.79454004597993        10.1185978214041     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.2760660777794     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   4.47553848342425        4.24791202763444       0.647386997207117     
  -1.17458259283170       -3.00694064752743       -1.76638713432559     
 -0.416575623588465      -0.464151756386875       0.249212488240245     
  -2.12494776349946      -0.460872401334591       0.415520089709163     
 -0.258187884705364       1.592594288844006E-002 -0.335744599106464     
 -0.499970093594268      -0.332124316426790       0.791052043938914     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.68174462055925        1.65047171775808        2.95440893565615     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.485328832470213       0.618390034946918      -0.947202396097652     
**************************************************
     Configuration num.    473
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.51122936071438        6.27995175354371        7.89569477433183     
   7.19894421369559        5.38790862997626        7.17912211783278     
   6.75475150262540        6.82227872034068        8.48901833971774     
   8.48388069339416        6.19919519577904        8.23951815671789     
   7.82744016361004        7.71925473251405        6.56542941564029     
   5.80470111096401        5.79703407255697        10.1531570440313     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4772889564324     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.27911789643426       0.391058670980816       -3.65456485513933     
  0.313792609460531        1.73433611283709        1.83185340235015     
  0.336933045896083      -0.995590345109179      -2.107574747993569E-002
   1.82324473802740      -0.432261961419355        1.25282573889480     
  0.120949441843624      -0.444203105315416       5.551272858519175E-002
 -0.313330556439434      -0.252639810171154       0.534795258161947     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.31848821567674       -2.87151477380923      -0.119435193693841     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  6.650562204850619E-002  -1.75208802576450      -0.205522439739226     
**************************************************
     Configuration num.    474
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.41549842643882        6.29274807927051        7.85138240949525     
   7.03940926033906        5.56190173261133        7.19242289454567     
   6.72009744048734        6.61859998328645        8.60348537055975     
   8.32098858704148        6.13761954615542        8.37924361439677     
   7.91735416226132        7.70736425359223        6.58031909330461     
   5.77743534002621        5.81231177354247        10.1306447679508     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6639423719778     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.766627442601143        2.19385343708066       -1.15100349518320     
 -0.275348744769379       -1.21109807369172      -0.577062958453469     
 -0.880681654221091       0.761119636580306      -1.592885366198099E-002
   1.19450884370660      -0.718078998639054       0.189985769649711     
 -0.287722729618971      -0.647236160422176       0.707874551179218     
 -0.517387106580337      -0.377890124482546       0.847598071435686     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.78244184185757      -5.894963412656087E-002  0.998954595885515     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.405154988150973       0.921667435515460      -0.565249302374185     
**************************************************
     Configuration num.    475
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.33149625047930        6.33266641532646        7.83701067422978     
   7.06688532434349        5.42836515041433        7.21549784840121     
   6.61311226821033        6.62999672859177        8.63218691357824     
   8.42556419460655        6.37111396570116        8.33498469191836     
   7.96960591818559        7.69137050343057        6.58979535327855     
   5.75152128860007        5.80535900627738        10.1254013285868     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3404031403554     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.70451977898638       0.606279128095030      -0.190823397835917     
  0.404996421170509       0.843614175681352       0.701108269352578     
 -0.221302459461005       0.361812382153767      -0.713980614095759     
  -2.50863880794064       -1.21926048180885      -0.673304056765330     
 -0.837179839151100      -0.223216104897048      -2.550088115049533E-002
 -0.544427503472117      -0.370349161950391       0.902300814775785     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.65575099031935       -1.24182711051498       0.359722591613969     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.27798873926662       -1.25462897979443       -1.68470733928571     
**************************************************
     Configuration num.    476
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.30744614960446        6.33877875197553        7.82661743805352     
   7.13787402193638        5.42232759515795        7.34785116045934     
   6.60558326599077        6.61879190092614        8.71415986700231     
   8.29319695698675        6.26558033017558        8.09056270708484     
   8.00894240790210        7.70082804183627        6.58985665905189     
   5.72616354224370        5.80421988323430        10.1314077834478     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.1066106191222     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.393271158952534        2.44462954579670       9.681169485542851E-002
  -1.08437532122186       -1.19692470582027       -1.43004966343826     
  0.559611602626620       8.213610522553612E-002  -1.49451683982510     
   2.50289952482499      -0.707924962078344        2.09639454448655     
  -1.04698983925064      -0.262927720994568      -0.190610196341809     
 -0.535136480264248      -0.359001817226588       0.922521625744601     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.66817457699744       0.401242105434806        1.74347414611193     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.178201173300207       2.253081632022735E-003   1.63621868214014     
**************************************************
     Configuration num.    477
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.31089657929811        6.31640102497857        7.81641566720060     
   7.00726949228942        5.37530746061975        7.26051918264465     
   6.67739249624664        6.61660843554190        8.69323215066842     
   8.38084569036786        6.36092128870914        8.27272597406852     
   8.02521234035859        7.71292134902258        6.56975089934820     
   5.70628309973106        5.79580374873090        10.1487161141951     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.2453468473934     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.20643710270407       0.592988965685442       0.154736044555577     
  0.482600212737852        1.19468535019222       0.426711233934116     
 -0.517716508722686       0.415771246693376      -0.992657382526316     
  -1.69653583848954       -1.36703165761239      -0.431094188487911     
  -1.08175782507503      -0.535710817200326       0.123643733218098     
 -0.390697034434762      -0.299534136411993       0.720054865377547     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.11922219314032       -2.02423563087583      -0.131261741277056     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.84772454715539      -0.825989579462646      -0.924394830394559     
**************************************************
     Configuration num.    478
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.34133037563894        6.29643737412319        7.81906578033787     
   7.01867297778098        5.34998708629644        7.23070934021977     
   6.57743062698036        6.64194904214504        8.71138764816858     
   8.42551405034782        6.33567161838905        8.36240141813782     
   8.02101529438694        7.72119577346650        6.55754526970635     
   5.70388351759041        5.79642763259784        10.1534218480220     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.0715823818366     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.03404422866264        1.11694441550947        1.43020360569090     
  0.802295478902754        1.55661580931999       0.811185137256646     
  0.976982495483621      -0.461928583295016       -2.12044545383528     
  -2.51469081740154       -1.17069244550049       -1.10787857053230     
 -0.905981465180277      -0.819057522084691       0.324154234872761     
 -0.392894902456269      -0.221456697348618       0.662685534479654     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.86998682747325       -3.00869610524056       -2.00183740769211     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.49993512830346       -1.27892926323650      -0.631112701695582     
**************************************************
     Configuration num.    479
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.42170024507283        6.36976051857854        7.91598264374445     
   7.24534112665282        5.56852431443524        7.28216177329569     
   6.52976813787415        6.63508832671380        8.29784646408908     
   8.19391109954232        6.02313406816516        8.54055700681374     
   8.00057667956562        7.72157582833190        6.51582113140246     
   5.70154463463578        5.77974144918184        10.1778761090407     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3594319173342     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.36756251793054       0.607495640967400       -2.91198024182130     
 -0.498647622754830       -1.76195878843437       -1.66014527127741     
  -2.76555716196712        1.79508202809183        1.73008410988112     
   1.32153739908888       0.612061268543907        1.18912345200283     
 -0.197638214447647      -0.982174557178547        1.32887543410342     
 -0.227575460573917      -0.271601286855976       0.323691289802979     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.01747482230333      -7.482171992214634E-002  0.823916610214058     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.863977054552463        2.75985587248148      -9.482421045881785E-002
**************************************************
     Configuration num.    480
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.45116226194404        6.38180985933006        7.93646548777054     
   7.29577299496318        5.58586007190944        7.21929043852754     
   6.34609863841404        6.85100591763928        8.08343650123115     
   8.11955651666338        5.97142228661352        8.78101704734614     
   8.00330515061516        7.72971721243963        6.54302929913610     
   5.70640108890839        5.75215603121772        10.1468444096365     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.1158363808322     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.55712129442606       0.998281895083300      -0.768352339923905     
 -3.833083664695347E-002 -0.620466626741570      -0.127995869796361     
   3.01487321268046       -1.18329235142477       0.687896979208737     
 -0.785626721796801        1.65802507279905       -1.00810384167881     
  0.567351256336082      -0.581257520184592       0.931888641054576     
 -0.200697801562117      -0.270226284966491       0.284732969647709     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.41382588257500       -1.74269327816366       -1.57693668248181     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.43463999417745        1.77986572054690       -1.26986719882068     
**************************************************
     Configuration num.    481
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.36642759938238        6.37210259172966        7.88665987161685     
   7.52711992084841        5.42619489193950        7.33971941096902     
   6.30806806851740        6.57640684002309        8.16989846485493     
   8.11452016392877        6.30286758602739        8.78739337406327     
   8.03230860047548        7.66387132603299        6.76089901361589     
   5.69017252473521        5.82999105438756        9.92780169053858     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5840630878267     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.95225301371880      -0.330240070456500       0.583439490625892     
 -0.434699762656851       0.103185908032486       8.315174475671190E-003
  0.902355548599535       3.208977910898418E-002 -0.220769187798736     
  -1.65197855078882       0.493123907869499       -1.36632684216483     
  0.147689186607216       0.233809828623360      -0.239200734315690     
 -0.917557917273606      -0.532501430923604        1.23590199571405     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.04468664913850      -5.747910610070005E-002   1.00100424155642     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.27808678355492      -0.854273149789749       -2.76732049896771     
**************************************************
     Configuration num.    482
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.43952092944867        6.41364772139315        7.96272682340201     
   7.58167758117239        5.48452834859497        7.42988215847918     
   6.40413949670594        6.50881967509955        8.12556497264691     
   8.02275953249706        6.58195261880162        8.80342967288772     
   8.01137346264719        7.67464398337767        6.75315973010373     
   5.68136323025401        5.78231058879233        9.90453550708683     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6325443198054     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.407016446981396       6.140887299668669E-002  -2.74181552825084     
  0.431089986388428      -0.633233512202031       0.153711109755911     
  -1.17377867057034       0.699112157281268       0.181132073372342     
  0.967732343496675       2.378844539663308E-002   1.68874817170272     
  0.188416773516497       0.405601716032012      -0.416549197537493     
 -0.820605793329059      -0.557401063173879        1.13217315401492     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.61385376382368       0.895736046171202        3.33990756706319     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.369104493534499      -0.990465386330998       -1.29128726259759     
**************************************************
     Configuration num.    483
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.51455820730272        6.38592109209201        7.98699836318347     
   7.60540146460519        5.38557845725129        7.33170388743316     
   6.46515386370507        6.65470358708740        8.19294701772274     
   7.98328392064199        6.77229946724991        8.97209242526544     
   7.99976179757577        7.71483270731347        6.73231449590800     
   5.66372319137835        5.73143678707069        9.90549173207212     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.2558838996713     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.221901959565510       0.653848504433594      -0.887983875373940     
  0.238341849862171        1.93110362019774        2.28448268979156     
  0.200123694513314      -0.519387060836359      -0.496298658997895     
  6.659212781761659E-002  -1.66155795012227       -1.60227522248805     
  0.366354242977392       2.977049426912912E-002 -0.178277974509353     
 -0.649402834658813      -0.432103376641218       0.881458733819479     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.660893858845521       -2.68615538624810       -1.54029987935983     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.684942593585640       -3.53190189237117       -1.59201923152643     
**************************************************
     Configuration num.    484
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.57457724734695        6.54956168041979        8.13705967423500     
   7.64666001027619        5.62237905532972        7.67300679806369     
   6.61995995799803        6.75084093020035        8.71458893172562     
   8.23152594570963        6.92346114151153        9.01869340623332     
   8.05748362456039        7.75459631614622        6.60980008775470     
   5.54807090194864        5.59526988506771        9.90020246144384     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3280018570667     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.564783103224770        4.12045177499961        1.97086954524358     
  0.405362101273106       -1.78478850877340      -0.359173056090751     
 -0.173722793443885      -4.083060880138990E-002  -1.65351627144534     
  0.101052128273815       -1.23132856333515       -1.73240210596459     
 -0.432867447345672      -0.680083404567159        1.12752298854387     
 -0.466170915914568      -0.385933003117314       0.645333899335856     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.454950772147976       0.175315516349369       -3.06637112527913     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.423888935152800       0.116358368254899      -0.297374953545608     
**************************************************
     Configuration num.    485
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.43455686397855        6.57450098685401        8.07853091334117     
   7.47690618121524        5.72043788076996        7.53002808681360     
   6.55849137789824        6.91590418202449        8.67938533867093     
   8.44875038133237        6.87616472778697        8.64354754200723     
   8.05383513695018        7.76698402947743        6.51885660750741     
   5.60034090946554        5.55617010223038        10.0577968161641     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.2759469391171     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.21426653561845        4.79862353797153        1.98434069502445     
 -0.263278790240459       -2.78669099152847       -1.04525062167037     
  0.155378240397575      -0.216425479485131      -0.968637160653363     
  -2.26372513478975       -1.37525204298027      -0.745591004380046     
 -0.702641399578376      -0.224855961811960       0.481194110655569     
 -0.139221961009343      -0.197810878091968       0.294200137978140     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.89572758974706        1.18642020463051      -0.912232141855814     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.02808643820698       0.580072957657917      -0.155611225590628     
**************************************************
     Configuration num.    486
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.49595155275572        6.53732129703852        8.03632538754776     
   7.23345340613678        5.55867465948057        7.48317448912438     
   6.78114504384064        7.09271304591791        8.39746058165189     
   8.42430013561809        6.51800790108277        8.62921348046808     
   7.75463893940208        7.76952526964940        6.53985272234916     
   5.88256636991517        5.59525859174770        10.0801332209694     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4287040020972     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.49368398897904       -3.18608774494460       -3.56034349831992     
  0.274863325324218        1.57147439423773        1.25755746560174     
  -3.97159512529946        2.11919044800696        2.39232642634340     
 -0.290665221812576      -6.772519633896591E-002 -0.282139350488141     
  0.619205531788316      -0.164100692194428      -0.158287466140708     
 -0.126847086678719      -0.273248192479668       0.351212675306229     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.10047746528588      -0.779290910130503       0.525232259702811     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.46484430718772      -0.372233728616400       -2.66860675485969     
**************************************************
     Configuration num.    487
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.19334821769831        6.67575468849495        7.94162909610362     
   6.78160031477668        5.87643401706030        7.36569403698585     
   6.36001012471902        7.21859336889163        8.51391270479180     
   7.93167902919811        6.24375052039796        8.66176535524278     
   8.07778906581503        7.95293000879008        6.76700781218993     
   5.77749076492720        5.35062150656044        9.88239246896197     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8585658888592     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.117129998094837        1.37218453720046        1.52424705240515     
 -0.296794181653436      -0.403329909730207      -0.837774100854300     
   1.34880230784984      -0.546670291872459      -0.951215193326558     
 -0.298514726405571       0.680297647947217      -0.590433656858619     
 -0.339512168551960      -0.709170966959048       0.467067290999989     
 -0.296662220560330      -0.393230763291918       0.387645401779676     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.49873303677390       -1.06615775815290      -0.677536323345697     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.945660851771693       0.479146476600767       0.539280591704409     
**************************************************
     Configuration num.    488
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.14402092458010        6.69021159864747        7.92912590875692     
   6.81734414932824        5.89132177152287        7.23564794076994     
   6.37324990163108        7.27107437847227        8.33531405754861     
   7.77382829449566        6.16730150382889        8.61715552225256     
   8.06833382967125        7.92771027678033        6.80114650109638     
   5.81286966020728        5.37171179422799        9.88238176675818     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8396211041045     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.661140112026728      -0.922693085229236       -2.17205587674631     
 -0.308019081909765       0.576463067574183       0.121928208030020     
  -1.00105492082817       0.633100807933558       0.688808789651347     
  0.834075171715971       0.420377740856797       0.712050892733344     
  0.160612287098290      -0.284658023697301       0.228598097626081     
 -0.347606904720508      -0.421127353983904       0.418172770090269     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.35084732843585      -0.581731916254838       0.711762029329422     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.120326122627318      -0.288853914270417      -0.415580492045371     
**************************************************
     Configuration num.    489
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.21598986121329        6.66600384981762        7.97371079867448     
   7.07583640670335        5.79550353453117        7.37941855576296     
   6.23877476930496        6.91616981719613        8.36755311659005     
   7.80358111985968        6.41504540637006        8.77829032737187     
   8.37649335322948        7.92916117116978        6.85167329863595     
   5.46731615732034        5.39563804587342        9.78822135428444     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5575031711908     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.140146836658678       0.742373776327262       -1.68784628119575     
  0.109617994102515      -0.698765469318701       -1.06044098695973     
 -0.452308099550237        1.32900271884099      -0.256444902445317     
   1.85182366791927      -0.239708105931746        1.90346335482938     
  -1.18273332444051      -0.881266278813038       0.910398117743430     
 -0.187096205746440      -0.251415945555814       0.192095930310153     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -4.428221757644495E-002 -0.303621830060520       0.809269867035101     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.80316134104687        1.21183397719347        2.08970461007316     
**************************************************
     Configuration num.    490
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.12182290340551        6.86343402913635        8.09285559071747     
   6.89857103731848        6.13562023905092        7.35521456390791     
   6.28731578458878        7.63427167851560        8.50425642253154     
   7.87879837070980        6.41055112341329        8.87024067085428     
   8.20562289849087        7.86118266781067        6.75249047149417     
   5.67461683347835        5.30756468528747        9.82973918636417     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4871904043860     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.700462974910743        1.54477295763906        1.92294196751420     
  -1.15310434823481      -0.840652390518406      -0.121096759761293     
   2.09854430410056       -2.11643125699382       -1.05675388036240     
  -1.55107250514333        1.27939792856811       -1.33933430770045     
  4.849672593995753E-002  0.274494680626872       0.463812740549729     
 -0.142599540646416      -0.142845028227157       0.132293155501459     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.67776862512091       -1.47426642791591       -2.05427980424509     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.12777702056241       0.149424321625865       0.217102266724960     
**************************************************
     Configuration num.    491
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.11309409277966        6.90290429736731        8.10770028916168     
   6.72313689699231        6.20621487657637        7.42185803046615     
   6.34227229332750        7.39452708121478        8.48162389126396     
   7.66434244013525        6.47251026153527        8.84050625061695     
   8.20572706293615        7.87713886096524        6.75509675523171     
   5.70581164037295        5.28730688361566        9.82089565279803     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4352733768344     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.86300609862737      -0.747738944997059       -4.10326179721514     
 -0.359135113426460       -1.22209612728378      -0.660481252370734     
  -3.23834210243149        3.28188017937760        1.53480497915124     
   2.37620232086692       -1.08229910005820        1.98362577315743     
 -0.421413251075825      -3.836816807541897E-002   1.02468210014579     
 -0.220309124033368      -0.192232929217271       0.221528495606872     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.98122700207421        2.44942462118652       0.880426154543846     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.24663509244138       0.947068120459038       0.926177291146181     
**************************************************
     Configuration num.    492
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08118718659625        6.91297765782369        8.08772234221057     
   6.72311899561567        6.02858406433806        7.41850674129806     
   6.14892899547948        7.59302805333065        8.58363301426099     
   7.83711186219611        6.53387484000693        8.90515149079228     
   8.21884781049706        7.87944479906720        6.76138383153792     
   5.70524298097553        5.27462959901300        9.80755828170202     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3523294713834     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.809093997452635      -0.537094537162268       0.866849905005705     
  0.395131237339532        1.66520594551264        1.40210419580904     
   2.75736301828661       -1.74089520302000       -1.62962678383716     
  -1.53639099904028       0.891460688784780       -1.58784714237571     
 -0.581843569720279      -6.967261900410279E-002  0.687196410582034     
 -0.225419533699207      -0.211167664479134       0.260551905568171     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.34468215866260       -2.94163979165634       -3.63352812896804     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.73762411563173       -1.36116211528370       0.256031047411750     
**************************************************
     Configuration num.    493
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07681510728196        6.90181085668161        8.09553625806107     
   6.76758408891791        6.04474816201199        7.60428628582299     
   6.40285350343406        7.51939387593236        8.41771395326042     
   7.82073473497979        6.76640888966024        8.77121136903306     
   8.20808158059658        7.88184249918581        6.80485077936686     
   5.69362677843088        5.26120131019190        9.77109739743397     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4777130441610     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.38894943557608       -1.18519640992068       -2.90588253460246     
 -0.620629534118233       -1.48770203692385       -1.03635480345191     
  -4.10717995424736        3.66312194852806        1.47759165755185     
   1.98215860622073      -0.851590835258708        2.21751705481915     
 -0.482739022407155      -1.549316219771266E-002  2.172985711049876E-002
 -0.160718561731254      -0.125508833191843       0.224791180473055     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.26559761467244        3.03445540663292        2.14282919992745     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.30921515607998        1.08209114476519       0.650847895962298     
**************************************************
     Configuration num.    494
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.17011529851914        6.84707975245202        8.13021977921073     
   6.74988420854588        5.87844018106007        7.64716328576781     
   6.30501647843387        7.71895429595524        8.35873182504292     
   8.00437721832249        6.80278542547504        8.94088698365519     
   8.22252703856424        7.88956553169054        6.84491486243416     
   5.64180943851073        5.26612850103200        9.70628801124488     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3414936320885     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.956601549279844        1.97152830217461       0.617005040142921     
  0.977338463701115        1.76671158067610       0.874434338846569     
   2.25105720592963       -2.79525160625016      -0.346414860375523     
  -1.95989784706591      -0.432365920955612       -1.19153903756772     
 -5.620096207897426E-002 -0.251372948453102      -0.285785119743992     
 -0.255701296346143      -0.259601087259063       0.332374875037162     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.81264440647234       -4.10960699889881      -0.935202490686595     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.31116618010443       -1.74245813593241       -1.69403365006012     
**************************************************
     Configuration num.    495
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.36566802741335        6.81808738585641        8.28727170374976     
   7.08687007149968        6.12762804805502        7.56664029849249     
   6.36071844817030        7.08708385337257        8.71122087842836     
   8.20113282633432        6.57365509658679        9.02307588092877     
   8.26053987905042        7.85308567429341        6.83610705837847     
   5.48766780359659        5.36420162355784        9.63192046890423     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3853634515310     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.942785548697192       0.961766064710466       0.713952177387358     
 -0.112336748526498       -2.24415430026391      -0.740868268084353     
  0.975884402932675        1.00952646179017      -7.039588246598277E-002
  -1.23448655257438       0.202144113078263       -1.01347593534384     
 -0.205789382347447       0.474982152640438       0.738061737374168     
 -0.366507752257128      -0.404299180352194       0.373542994750941     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.80836733163097        2.16176288697243       -1.20531226772254     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.864383559106729       0.900028844953366      -0.528460223923340     
**************************************************
     Configuration num.    496
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.18922478736453        6.84306675812189        8.16826629995962     
   7.11148707200344        5.92719775211984        7.51385876377678     
   6.38755388046737        7.42102286161439        8.51803245017126     
   7.98152608734775        6.70339095171546        9.08226483443566     
   8.13658402350550        8.08369294614877        6.99090015907524     
   5.68562931944625        5.10285616473421        9.53325003577638     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6201219356346     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   4.02174936429670       -1.35229838122639       0.848353692372396     
 -0.367810497859381        1.17169861386978       0.988604209565742     
  -1.44890770365112       0.374064526275051       6.604961733348165E-002
  -1.91861159779495       9.499285827145268E-002  -2.28017433978142     
 -3.447953330773722E-002  1.097877322398830E-002  7.343465444783442E-002
 -0.250521210372388      -0.300849261261050       0.302787812027396     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.457299899823588      -0.729140652990111       -2.65317895803132     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.114787237428740      -0.870024580325712       -2.11050121128517     
**************************************************
     Configuration num.    497
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.25263031155645        6.78120358882512        8.15285694990923     
   7.11524967898551        6.01500645158512        7.44066902228747     
   6.27121170898833        7.22278339374243        8.65422271529714     
   7.92675163141992        6.66870605108435        8.83563447739626     
   8.14651544495257        8.13380838663790        7.01143004210294     
   5.66837830050969        5.08597868812787        9.53347921978571     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4137674786491     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -5.28441346910916        3.26854521059570       -2.68321467732403     
 -0.367531653348560      -0.899078420087635      -0.494351734601833     
   1.98371271346780      -0.761282880670452       -1.55485112143010     
   4.15446991495382       -1.08584667170310        4.09813651063273     
 -0.291725248407657      -0.143019399961055       0.323733914989341     
 -0.195142315195634      -0.379776858811294       0.309787884862591     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.388211597034725       0.422576414713676        1.74727959676582     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.539524702711674      -0.752556690721046        3.84293156834482     
**************************************************
     Configuration num.    498
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.26135546827759        6.77568162804134        8.16158379684125     
   7.21389991673857        6.13807896545431        7.37280147227736     
   6.25145622990403        6.97338103775815        8.52732635750700     
   7.96183183794925        6.78797305130875        8.89313381766656     
   8.14462465393767        8.19586732986239        6.99337204455525     
   5.65766866975572        5.02638816215005        9.56019587933914     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4634619859874     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.86167453303872        2.66932049328187      -0.899098503682158     
  0.241132449734062       -2.57005079860474       -1.64179364220142     
  4.945512738478355E-002  0.811628946739701      -0.194117260164340     
   2.14845155188764      -0.697085987691680        2.12344845010808     
 -0.502690589124649       4.898743254413421E-002  0.443472899696895     
 -7.386357654456878E-002 -0.262559502544670       0.167599340089620     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.523875474736079        1.71627107172075        1.79408333944730     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.683323035826365        1.29734094520281        1.75529043400931     
**************************************************
     Configuration num.    499
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.50809365462046        6.67287126902413        8.28662831826383     
   7.38354528080647        5.77396553916017        7.69167946927291     
   6.46748629587981        7.14488676704249        8.41964504852249     
   8.13269809943298        6.82295946020877        9.17747795757145     
   8.06325085170025        8.02573023783092        6.99287728510479     
   5.60835684790642        5.24469378960828        9.47639502965767     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5750482748658     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.47018909238619        2.58444847189637      -0.607292869388678     
  0.572585010342234      -0.223635185656009       0.362652223837122     
   1.69438922383453       -1.03525495904241       0.190603368784477     
  5.476929731722842E-003 -0.585806925636846      -0.421449152700268     
  0.669479694262512      -0.114252663994882      -5.297701906897865E-002
 -0.472082967140327      -0.623816429137690       0.528059820437467     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.982526187518214      -0.102464884983995      -0.341616320703934     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.69925947522201       -1.00592189282255       -1.39856616012232     
**************************************************
     Configuration num.    500
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.49082554021227        6.70160699751641        8.31434177197763     
   7.38346770142212        5.81599380038670        7.71075771670357     
   6.56313203269144        7.06539115903613        8.50826015535854     
   8.27505918796086        6.75789490635721        9.08327944562660     
   8.06112635403876        7.98365135794476        6.99362947267723     
   5.59619819842356        5.28571354521649        9.46511197531733     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6168431456704     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.65040447292817       0.176665167255382       -1.52913913159555     
  0.377752057637041      -0.499218608708135       0.128083365271932     
  -2.35276109680141        1.18928409158543        1.02969993370562     
 -0.472446641595656      -0.313588574146508      -0.120660275753201     
  0.412464388827534       0.172791861977859      -0.124957426359195     
 -0.614896076979979      -0.726154371770298       0.614939402980808     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.42508338042918        1.48474102251897       0.357222771310118     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.157144454961772      -0.695269881158285       -2.09770352440029     
**************************************************
     Configuration num.    501
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.43298595392962        6.71040670575935        8.26323853622016     
   7.44465002369990        5.75389700765367        7.73852446437744     
   6.49817848826306        7.13283709867793        8.74721336572856     
   8.39112118234746        6.55777448561378        8.90629246446632     
   8.07561742130857        7.99500280328035        6.96941008912562     
   5.59180046469767        5.28786224164035        9.49905132710949     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4981388700305     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.14582877496456       0.593128944886567       0.645860801730468     
  -1.01287295246251       0.279507266338637      -0.374395272660628     
   1.34839302410326      -0.685878444109817      -0.795460636991358     
  -1.73547738311341       0.742552658196938      -0.261323232443531     
 -6.028022107646884E-002 -0.148427169477450       0.102093814190852     
 -0.686205027131904      -0.781988215797536       0.682181429716494     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.03573222825237      -0.209709418986372      -0.121518820669213     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.46215926003594      -0.690970647105997      -0.626490203608778     
**************************************************
     Configuration num.    502
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.51397117615524        6.62447057195798        8.25626792277500     
   6.89077175625370        6.01882658577893        7.60750830658988     
   6.77326212861834        7.19422347139030        8.72921216274771     
   8.37649395007023        6.41922705669885        8.80769235081957     
   8.10571362820067        8.06571118426977        6.98518971422106     
   5.55909663853364        5.23037906972548        9.50658641335964     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5334732097294     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.40734971216653        1.71919593679511       -2.42713872273741     
  0.934912629258164      -0.862857227262214      -0.122611651922521     
 -0.642523595274295       0.951269150956035        1.28977162385954     
   1.20043267621070      -0.969760619404338       0.651729351788553     
  0.218284098558620      -0.428351741815454       0.234990736156128     
 -0.302216697015495      -0.411038463417817       0.371943024102829     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.02105744209253       0.672877418827866       0.634401628309829     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.430197082601502       0.483334145356724      -0.808192034927966     
**************************************************
     Configuration num.    503
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.44466527908318        6.64438732357545        8.22007916012920     
   6.90791238933433        5.98308547840561        7.43523591967214     
   6.81749878536506        7.34710081129351        8.81413134706750     
   8.41151036163794        6.04791405543275        8.58774307167874     
   8.11453215147275        8.06656130655655        6.99606220101012     
   5.56560127622248        5.24428962220617        9.53397784424624     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4620112237424     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.744258217354969       -1.06312252908116       -1.70712172196577     
  0.591184367836970        1.22971702315542        1.61950465201188     
  0.662819655402641       -1.27178960201963      -1.137812015845650E-002
  -2.18624698243782        1.65179533874461      -0.237693346609233     
  0.417469033899461      -0.186754866403701       1.526303024640284E-002
 -0.229437935195364      -0.360330254064590       0.321123070497515     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.41999771342423       -2.67943153049150       -1.33098917800236     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.08195842179666       -1.22272040170282       -1.52696406170260     
**************************************************
     Configuration num.    504
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.36678212351827        6.62490110783923        8.11298217520669     
   6.93931777741627        5.90752314174615        7.44581252529484     
   6.91264907116663        7.24243300637728        8.95515877270392     
   8.12217183840732        6.01325811150421        8.43797596821110     
   8.14123773312558        8.07538149467416        7.00237022625878     
   5.57905599495416        5.26025456351965        9.56379739924551     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3820377110519     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.874741343176677        2.78229733093507       0.274326900097604     
  -1.71772864674911       0.525637362091412      -0.705793301211626     
  4.219759863274291E-002  -1.22832884743267       -1.61951851802819     
   2.80302899960925      -0.892442598481956        1.46821941165283     
  2.787385539670265E-002 -0.709140373396974       0.213331189548395     
 -0.282091384390334      -0.478855623521851       0.368571958056721     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.61178490109602       -1.34909871746156      -0.584028840040578     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -5.588400051118766E-002  -1.42540795655198        1.53583867728095     
**************************************************
     Configuration num.    505
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.22611271525031        6.60850938969662        7.97460522112535     
   6.78793031474573        6.14756925569731        7.11768687236359     
   6.66243022604497        7.03156572117152        8.85827785594859     
   7.90618686178719        5.94250140860415        8.60193922491517     
   8.21788363248332        7.98992558797946        6.98380741832278     
   5.60232700293693        5.35478204523128        9.65132970297647     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5100880399373     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.59553533522453       0.614867798205415        2.10895300156992     
 -0.852535692746993      -0.472985542057180      -3.593826005387403E-002
 -8.805553890126611E-002  0.320336251547435       -1.74334374564417     
 -8.700916500490917E-002  0.565036172252038       -1.44383108256429     
  1.667912117233782E-002 -0.350222385643543       0.532621616882497     
 -0.581946125320599      -0.678228362857463       0.578879797353189     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.769968994267751      -0.132847389180944       -2.27541664781806     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.04891411683960       0.256497355022218      -0.336333295721953     
**************************************************
     Configuration num.    506
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.23707715709468        6.55247751353720        7.97067249780983     
   6.23759497067952        6.53820523197895        7.43122951638480     
   7.27216409648784        7.10704517067696        8.90126849523898     
   8.07975190160674        5.91541372047404        8.05539816036555     
   8.18033560460809        8.01324832142930        6.84834818184537     
   5.61644726420338        5.31329203825254        9.80419957560474     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5217933799577     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.854236594945124        2.66329289881627      -0.288007822339075     
   1.63953465775787      -0.705843305141418       0.812666154640949     
 -0.746704389112030       0.228192931594960       7.833604751982073E-002
  0.115441658055595       -1.63495295769760      -0.713841502099204     
 -0.157172714988359      -0.382191441183434       8.493752983979333E-002
  5.561884806653434E-003 -0.168769594223466       2.621087163658960E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.07091154052740       0.304392358965059      -0.873187376332085     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.713605592615913       0.558732516006532       -1.23614290010566     
**************************************************
     Configuration num.    507
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.24022571330188        6.58654004149496        8.01878877102636     
   6.29340246532485        6.55699893808054        7.55160843498102     
   7.38348666133532        7.28537108304615        8.90687070221767     
   8.10717873222923        5.86638263849865        7.98052058768044     
   8.16973068361748        7.99168636782626        6.81849744080165     
   5.60952227294536        5.31078295039824        9.81342483456589     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5599095470050     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.25753812173647        2.07538983064602        1.62839322019705     
 -0.764947415447044      -0.573606928644661      -0.338256893030969     
 -0.823527582753940       -1.35435928418538      -0.919468972599989     
  -1.65845729285769       0.117331703103977      -8.856150816702542E-002
 -8.121972980302002E-002 -0.174001787452331      -0.251075383475574     
  7.102557153530341E-002 -8.905189370284726E-002 -2.824005818733841E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.42034052404879       -1.50309466135766      -0.794357842349949     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.371925255149725      -0.783046005380152      -4.578751162267428E-002
**************************************************
     Configuration num.    508
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.31940903362610        6.78877187490315        8.23060897514204     
   6.44861024427900        6.40124303626016        7.86861879866778     
   7.08597484308845        7.15790373223340        9.24918468525688     
   8.16224174750760        6.02751445997549        8.43371430212313     
   8.17611399569561        7.95025524891072        6.76821506488376     
   5.58369497055975        5.29403190538980        9.69780512447867     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4111380145400     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   4.12638708694227      -0.176798567767068        1.46422357274647     
  -2.15053935741300      -0.976141686983226       -1.75399374868059     
  0.260327562445222        1.14796393443784      -0.622669910894533     
  -1.30293244598365       0.878993446819350      -0.781282899075711     
 -0.671290362501433      -0.505787286201784        1.27646696210632     
 -0.262822404488853      -0.369205295698679       0.418115432963546     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  6.402981801495254E-002 -0.367945487782645       -1.74694318742731     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.37682643646664        1.77997879169665        1.29858448988915     
**************************************************
     Configuration num.    509
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.35110400197034        6.76516694275591        8.24207931879069     
   6.41917931200356        6.34140214281527        7.66320279342615     
   7.01430546701501        7.33040657162412        9.11003784476248     
   8.07302580712678        6.07604154846868        8.62712513146047     
   8.19906314902071        7.98173342561255        6.74756462339141     
   5.56611237243185        5.25691109581355        9.72735991120646     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5509471684647     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.46529101813187       0.112047400474298       -1.79474492888677     
   2.16599486014106       0.695342109926094        1.11301003414439     
 -7.209159855708736E-002  0.839919539032143      -0.332343207185471     
  0.783740927377885      -0.718538443272101      -0.528121623697651     
 -0.342876626159697      -0.767677461583184        1.31480039557036     
 -7.040696352525569E-002 -0.162539291147503       0.228470805759941     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.93482492932843      -0.467128551847676       -2.98122974442898     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.69067642598870       0.919846256498310      -0.519347031029108     
**************************************************
     Configuration num.    510
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.29742016261670        6.74420029786318        8.20840905400640     
   6.45341342626125        6.50402830621112        7.61583463275580     
   6.97977827556938        7.67398859526308        8.78058239352582     
   8.06399309959326        6.03838261246715        8.58140736273243     
   8.22510262341637        7.98485664987532        6.74025566854452     
   5.55904940069157        5.22124288575852        9.78183095931003     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5815544459113     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.190954241650957        2.77715547342596       0.417422090697156     
 -0.427021582572282       -1.10493337473273      -0.610754412653799     
  0.775162748617165       -1.56336520994261       6.036813910312556E-002
 -0.636271175428142       0.498421868940730      -0.346858367928705     
 -3.842405085611577E-002 -0.695277960201324       0.506456861012987     
  0.136744663171225       8.802898592229084E-002 -2.560624097795166E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.07051012413514       -2.79576771949415      -0.900844954384598     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.898788392114643        1.05670804748560       0.709037855249449     
**************************************************
     Configuration num.    511
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.19611864855912        6.75644463842602        8.14803430075120     
   6.34492985417153        6.43254776713149        7.56583922497634     
   6.97347471584882        7.70797982750987        8.58729255789658     
   8.03143210804332        6.14190111210862        8.38720755438307     
   8.27113599257343        7.97548894329406        6.73760067536960     
   5.55980408488474        5.22087504519493        9.84195968719351     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5501642441666     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.371806638784848        1.52668566499292       -1.48957763156569     
  0.199531250981464      -0.593660392070709      -0.212540922223930     
 -2.828773135089424E-002 -0.122343846817644        1.33001103249561     
  0.161235780188539      -0.521005876947321       0.538981588208646     
 -0.173770908328628      -0.481087236060028      -2.848684864863138E-002
  0.212528567949337       0.189672171435153      -0.137139126721243     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.996420591455587      -0.920087151539715       0.171712935311957     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.701982361800817        1.11211477867585       0.512313322602332     
**************************************************
     Configuration num.    512
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.14171377215746        6.78753731873200        8.10900824657130     
   6.38314759282672        6.24537804773147        7.50759304802999     
   6.82405266335639        7.56082115267458        8.84054071986990     
   8.03215287751437        6.16593068246163        8.38268354318513     
   8.26449726408978        7.97398124159407        6.72165552714792     
   5.59422346954866        5.23810616348850        9.85500826855957     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7605104568393     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.13787214633577      -1.525709197472895E-002 -0.321262032688815     
  0.440866990611111       0.661359154915667       0.341321531213579     
  0.114775401362708      -0.666585104250424      -0.615407038836706     
  -1.04973319750348       0.478002684623426       7.660576948026770E-002
 -0.745655268929669      -0.518018503500857       0.581747734178273     
  0.100208236634926       6.027202398827132E-002 -6.287636545802937E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.57862143296902       -2.18507853407047       -1.84366625099397     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.527401763116390       0.106564102928004       0.726279952584572     
**************************************************
     Configuration num.    513
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.12363848841182        6.79899677242007        8.10019733902241     
   6.44985506101524        6.21342202080789        7.52312045054555     
   6.84506454814310        7.57141024447021        8.83683496034484     
   7.88887115180460        6.21854503880785        8.49189118931677     
   8.26951994587371        7.97924911921679        6.73721714326532     
   5.60002608749317        5.22631184912129        9.83219028325489     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7058454263836     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.399717931035947        2.09130714498118       6.210227942929539E-003
 -0.855852347504374       0.136594811193399      -0.586276203542128     
 -0.464820052262509      -0.356694830755328      -0.735039185582654     
   1.60210598049362       -1.18220082038106       0.652617149818536     
 -0.758533499840252      -0.733841241256571       0.700078629049010     
  7.722008671422642E-002  4.464514196390613E-002 -3.614835802038427E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.382746189410136       -1.03520769851696       -1.32877069506200     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.68917271839173       0.294671716096174        1.82826393246249     
**************************************************
     Configuration num.    514
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.18190466830198        6.82299494575027        8.23921421087086     
   7.59259961964946        6.00442257913321        7.73519470374974     
   6.13359998324100        7.00615368089846        8.25730572103642     
   7.62611774258095        6.95117794046080        9.17150558010982     
   8.30350413714000        7.98469049183997        7.05044497653914     
   5.53204153405202        5.21626232629675        9.44545076234283     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5558625857814     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.910768465300272       0.790194996457179       -1.17997886319892     
 -0.315289969934618       -1.75343778127207      -0.428537376552131     
 -0.669992758278649       0.541936575936703      -0.751264707299664     
  0.785109759934104       0.401040934579998        1.70779267182389     
 -0.351780930670817       0.558403819540646       0.204211604237970     
 -0.359351477794867      -0.537576660966747       0.449269551203849     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.556124334412503        2.40535770251570        1.43258554119763     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.346636589999514      -2.617252784859746E-002  0.817431574831394     
**************************************************
     Configuration num.    515
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.17339609614252        6.84165057288094        8.24135215764086     
   7.67076734249354        5.94914857687318        7.76450072555499     
   6.04969358861320        6.86610024601151        8.24754176503347     
   7.65821421610557        6.92547246545093        9.28805335479259     
   8.32299150326445        8.00645425452241        7.04649828883755     
   5.51320638508789        5.20688188798754        9.43715734624193     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4061281771174     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.31308548508756       -1.09410260629366       0.578874130916242     
  -1.28998213656834       0.455031618265784       0.623054647749410     
   1.03415782159873       0.597216498089250      -0.548234064864201     
 -0.936779042235816       0.329038744295274       -1.56599701558409     
 -0.638190346598615       0.337346883255787       0.417719532796335     
 -0.481586937237939      -0.624137577425168       0.497414945529885     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.45543053450476       0.553998380952211       -2.15678509141220     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.02064921492730      -0.914713473447664      -0.132631885522264     
**************************************************
     Configuration num.    516
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.13512792500096        6.74456572798485        8.11577790132626     
   7.25647253138656        5.75005273336154        7.73335611666586     
   6.43278934161152        7.54534502300250        7.99338790887111     
   7.41871788940168        6.96361469357000        9.14219370666263     
   8.43324770331810        8.02665393804874        7.08132958538182     
   5.43882091975397        5.17571592762291        9.48135312024569     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4288656616138     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.882463293211708        2.19300812042724        1.03737180268783     
 -0.273219104477951      -5.228804406009333E-002 -0.464726749315994     
  -1.50759337493511      -0.808374443001379      -0.919510682153380     
  0.786178423916923      -0.767511963372323       0.156015234135381     
  0.180687739208311      -0.572522308016857       0.163730703409787     
 -6.870087484786677E-002  7.588300198379986E-003  2.589862570149472E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.04886360563034       -1.85985768932233      -0.198323666215800     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.420241247155555      -3.056215179744785E-002  0.768771107298924     
**************************************************
     Configuration num.    517
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07262809210626        6.81545255296993        8.10337400773314     
   7.35062628289284        5.75488141158629        7.62438102951174     
   6.16113610887481        7.30694390114525        7.92604716571154     
   7.37653540962809        6.79393670471723        9.18330733308189     
   8.50843404219797        8.08688298636811        7.07548920613507     
   5.40339796834231        5.12559405338076        9.50283645714427     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5283220087663     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.09682721392181       -2.79502882821629       0.184163666602619     
 -0.984476406163329        2.62560429950748       0.774832462324311     
  -1.13313440553021       0.459164870164162      -0.611842546878600     
 -4.171146942915497E-002  0.397212076967107       -1.03630121045234     
 -0.926694217022744      -0.724998665232194       0.722355299907309     
 -8.883170945435750E-003  3.953328363931779E-002 -3.423505735158949E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.947968156979887       -3.70401516364344       -2.47888758188790     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.664161151159791      -7.417739006502955E-002   1.47104455807681     
**************************************************
     Configuration num.    518
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.10088591427609        6.83262321863641        8.19319868687385     
   7.41821131299391        5.90135853890245        7.51792155627208     
   6.17920420652006        7.30308049150610        7.94356236974527     
   7.51659841334182        6.94275427228546        9.13557073769515     
   8.50901260191375        8.10447682306715        7.08088357301592     
   5.37414614835343        5.07752238064371        9.47857650406815     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5129548436855     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.38295525181972       -2.26022771924004       -4.03942802572044     
 -0.997572096160842        1.98448809664744        1.94768863613920     
 -0.617139563267743       0.307642767059000      -9.090320534805398E-002
  0.675356658613882       5.411591677621630E-002   1.75540374917518     
 -0.641704640912119      -0.308320874763220       0.547658623472974     
  0.197923694349494       0.222544098672801      -0.124068351618762     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.08500157629722       -2.71404077088601      -0.872049641879341     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.460368355662600      -0.648850326887029        2.26372793948953     
**************************************************
     Configuration num.    519
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.19627323444538        6.64370704019677        8.11123059126952     
   7.59031825350388        5.70229908054191        7.79423983052132     
   6.33692857082931        7.13797114690814        7.71984772478216     
   7.34662106836339        7.00993726848048        9.08384148169799     
   8.49117734369299        8.07416155018051        6.97791696339267     
   5.34613877034944        5.19697057992667        9.60923881437786     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5839021257764     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.183209535177442        1.38782405294975      -0.818302498462454     
 -2.906898096807924E-003 -0.403257652290389      -0.230656275296663     
 -0.767431026836170      -0.457253771862046      -0.688606354803232     
  0.743686947838384       0.104130029163180        1.36085942789964     
 -0.413529274559512      -0.787619932469697       0.589761914952705     
  0.256765398547370       0.155098263498578      -0.212905337266525     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.652852675025501       -1.53386883686121       0.132371455277143     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.01780415844834        1.44245564447211        1.75459526292189     
**************************************************
     Configuration num.    520
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.17784346473063        6.66643205011075        8.09217394633273     
   7.42688419512963        5.60893787613560        7.87865016857448     
   6.33879165464645        7.24604190751046        7.62131475473591     
   7.25745540900158        6.92110058517978        9.17918600842266     
   8.49684501724017        8.14224894093707        7.00248199905666     
   5.36793195669566        5.12745682996883        9.58425699249383     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4299269121525     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.755845918958075        1.50258970296755       0.516413398033490     
 -1.866017977365918E-002  0.810000336479257      -0.439976221406990     
  0.584362985857430       -1.33714020532728       0.353280310415922     
  0.389215009750901      -5.319572209467988E-002 -0.962130935185580     
 -0.347687730713536       -1.04315524872626       0.698500640467466     
  0.146677537523962       0.121875496709951      -0.165144523289850     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.50333966368863       -3.53931949255182       -2.42653087421688     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.303448524070597        1.61329315660068       0.720068488574680     
**************************************************
     Configuration num.    521
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.14668748399907        6.69884366370743        8.08366282023252     
   7.29458754055315        5.65725119701068        7.80928102717591     
   6.31920125266220        7.14135633724316        7.55728551883067     
   7.27700725498228        6.89089374995698        9.18443047148529     
   8.49400826896797        8.19450059989365        7.04497807858299     
   5.39252201544391        5.07155079375041        9.55548863356416     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4767484117917     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.179469668108230       0.682161528628643       0.831766419050623     
  0.719977106251845       2.403207993214990E-002 -0.307452943870110     
 -0.479925164507182       0.189459565665683       0.255523668700678     
  1.231797680218021E-003  0.146749928327291       -1.29299020831335     
 -0.531830879302955       -1.17002422822299       0.672472649277962     
  0.110639314904894       0.127877170305080      -0.158385100148310     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.797833153420832       -2.15603587666086       -2.69754007510286     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.82645691734485        1.37441857617363       0.737633373275746     
**************************************************
     Configuration num.    522
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08943237771051        6.77210290447354        8.11661193162957     
   7.33318184402421        5.81220770575889        7.67497989180701     
   6.15450859075773        7.19856163620727        7.62630200851331     
   7.23303357344684        6.99709681783552        9.11067772266987     
   8.49494898680756        8.20285254722657        7.09464328339616     
   5.42536989663792        5.01143985937508        9.50642592801805     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5586269193971     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.66019741309933       0.814739644734357       -3.69802733644295     
  0.500463015003345      -2.105338945171745E-003  0.243041100579136     
   1.17127312593208      -0.454854342751347       0.869965891455419     
  0.597749972278498       0.402190439267135        2.08315011130286     
 -0.753002321004581      -0.952697185537026       0.664465990575132     
  0.143608170174253       0.192495307805211      -0.163717905540743     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.43562009405794       -2.08620963975245       7.172944016353207E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.13121508267208        1.74267294279761       0.734435623056924     
**************************************************
     Configuration num.    523
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.00387735734916        6.84284267631649        8.12226200438800     
   7.60106748683313        5.97438783208096        7.79074742898709     
   6.15508012884170        7.37294353233556        7.51029771416590     
   7.17599855062853        6.98675104912685        9.22413107659579     
   8.48086091379128        8.17147523484529        7.22528628393474     
   5.45055251384894        4.99124737058775        9.36428847527014     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4558737282002     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.421729979545059        1.04081969471447      -0.367451412074799     
  -1.09174456708232       0.253981537478567      -0.230063621347494     
   1.48453625782462       -1.64541770562338        1.55395767346448     
 -0.584763150745196       0.360986332949168       -1.20756075287887     
 -0.301352953882642      -0.169414464893656       0.398575872008784     
  7.202525062618495E-002  0.160644449358008      -0.148021569932890     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.77570675030087       -1.83267835336692       -3.01891613508560     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.978860363910963        1.55786771884074      -0.741581258087828     
**************************************************
     Configuration num.    524
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.02476025543791        6.98198585840094        8.29497474338174     
   7.17152727659062        6.15688955267781        7.71169286545978     
   6.14165320526587        7.62603884570657        8.28816341137002     
   7.24515071617298        6.84584392762523        9.30927388024874     
   8.59774821409788        7.91695811958501        7.31016792713954     
   5.35822224442486        5.17368825823923        9.15455662136262     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5204145638313     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.324674580367961E-002   2.18498251361700       5.028640937511811E-002
 -0.394515307484071       -1.96814485214218       -1.41560956296640     
  0.138187642512443      -7.624268863455870E-002 -0.961143890720206     
   1.19821927357133      -0.178149710029407        1.47645248359152     
 -0.484522542758382       0.245584571504060       0.630017416093505     
 -0.363147040897834      -0.208084391438547       0.220324603698500     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.466669011516630        1.56069619695410        1.20377749248959     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.389606428013087       0.515750211623839        1.49888156612293     
**************************************************
     Configuration num.    525
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.03294675848045        7.02606357489282        8.36226425079272     
   7.13713151863955        6.10226184273031        7.67443695684816     
   6.16031994281308        7.66888884582974        8.31012406771726     
   7.35985976163502        6.74003120267803        9.42601872690920     
   8.60670778027744        7.86495498064757        7.33377025000915     
   5.33811360304099        5.22070885272431        9.09957294693739     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4751044935517     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.81962787735829       -2.81032380063682      -0.346195771917052     
 -0.875623876869310        1.73116906966113        1.35180294658743     
  9.386120448456613E-002  0.129010188428611      -0.339734514575449     
 -0.174847217924097       0.804304181820097       -1.60384755966361     
 -0.304031369709892       0.490052856169171       0.602080298035955     
 -0.556684504070605      -0.344064026537883       0.335794181737739     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.148262450209479       -1.09583098350187       -3.25732240509786     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.50965924918048       -1.00227780752341       0.306735360387343     
**************************************************
     Configuration num.    526
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08576097526253        6.96609970204837        8.38963362696807     
   6.97616666077266        6.22936991758176        7.70834539754560     
   6.29117709386029        7.67795082321290        8.23474503509650     
   7.41651601683252        6.79349160779567        9.36226602879163     
   8.61355393871805        7.82583496935270        7.37669495039447     
   5.31112818408919        5.26409746483372        9.05627976695600     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5660833968486     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.162685588664414        2.61349265659781      -0.964125751608734     
 -5.645670853925149E-002  -2.64528035972672       -1.56950597030689     
 -0.184652586484552       0.469631453516243       0.360248255834066     
  0.690796230029580      -0.332950909355506        1.39046088140303     
  1.332183004949185E-002  0.270338689654116       0.401841278086151     
 -0.624132820926920      -0.375765589493097       0.379589609805448     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.00989489972438        2.47410026253568        1.48206735455040     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.774290356892505       0.814514804173243       0.298988002261708     
**************************************************
     Configuration num.    527
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.09892920478975        6.92674933602413        8.37315888984358     
   6.90038519209336        6.18715269390540        7.65479343063558     
   6.38071304667262        7.79184789670287        8.25158766472088     
   7.51768435105128        6.79477453510846        9.39333521176773     
   8.63091646603115        7.79355708123967        7.42173771237134     
   5.27957977518901        5.30353268561078        9.01729568916752     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6049471089821     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.132987631845709        2.81713518652344       0.205807242230825     
  0.121857904196542       -1.18001302760771      -0.306256909455889     
  0.553845115721368       -1.08907300960323       0.539347237341969     
 -0.449203701496477      -0.353863293183308      -0.918450522615786     
  0.378321227157605       0.231630344981871       3.313126848102253E-002
 -0.738015823375124      -0.424890429255255       0.447692019004283     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.861177013760821       0.331906016247726       -1.01451521568736     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.79127892114652       0.117675152561810       -1.32036784126716     
**************************************************
     Configuration num.    528
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.06493109479198        6.95695238594853        8.33850558977799     
   6.95243298294283        6.09869222924721        7.67035031379649     
   6.34960858206515        7.73576864393630        8.26594247486122     
   7.55110581169337        6.67883631263232        9.30977604763135     
   8.67108200573885        7.76894337902742        7.46609897320893     
   5.24633204042112        5.33995540220999        8.98921409999646     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6889476004308     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.33900043361210       -1.43972987531186      -1.720282206546646E-002
 -5.605322055851986E-002  0.497957870654435       0.208106073257915     
 -0.689045685146589       0.572820477378894       0.194174892894788     
 -0.915843329942085       0.437049870487276      -0.788990551761504     
  0.130101855423850       0.389813535209023      -5.587066996264087E-002
 -0.807637825350522      -0.458321896965872       0.459103365440651     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.25328118102826       0.407599974997609       -1.05318785613917     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.06797570162600      -0.538083759824869       -1.31680625558798     
**************************************************
     Configuration num.    529
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07547287556379        6.92970081824802        8.29636253060012     
   6.98141097740612        6.10249136147610        7.61572720174946     
   6.20558436260783        7.66633390376948        8.29137258090524     
   7.43221437617083        6.62314779396636        9.20850522597057     
   8.72725433799123        7.75621130044332        7.50800563417103     
   5.20638388250376        5.37218628088047        8.97262466936117     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6501888070177     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.962580524548140        1.44686902100483       -2.42517328315375     
 -0.145412051119034       8.992842822458602E-003 -0.331914886836788     
   1.45241664292768      -0.795252654556159      -9.479037805561071E-002
  0.733909835583014      -0.444586693275493        2.26679440586026     
 -0.293576018312974       0.293893553859023       0.171758604818405     
 -0.783694786907908      -0.511490218807914       0.411098593720202     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.345812308161148       5.972559425279217E-002   1.69640373026659     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.76736428434669      -0.900357062008186       0.434497965047363     
**************************************************
     Configuration num.    530
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07061888781092        6.93678809476022        8.28248667811887     
   6.96868036495031        6.18533001799189        7.50684235222493     
   6.22028261246071        7.58787635192658        8.28046074434380     
   7.34591064236104        6.56174358482104        9.34151519864156     
   8.77140702531535        7.73872125287777        7.54371227000503     
   5.17101210331542        5.39210049664700        8.94050088982698     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6230259390152     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.51134201621995       -1.32069947753199        1.08015685406593     
  0.105421555534402      -0.178310147896910       0.305486817026075     
 -0.102473262016920        1.01316292202163      -7.206797564078719E-002
 -0.235315943972588       0.646288493907075       -1.97262043513167     
 -0.471006403082485       0.335793705562158       0.339841514888965     
 -0.807888226978963      -0.495447456205049       0.320509141478002     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.363652931492026       0.988103542111682       -2.71230247039685     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.731304913275769       0.230300145204103      -0.460553870190357     
**************************************************
     Configuration num.    531
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.09637935732752        6.90888243342850        8.32670149287996     
   7.06734498106509        6.11979196389885        7.48569038421137     
   6.31842219459902        7.67270037994091        8.23869381362580     
   7.28215680050769        6.56891615892332        9.27726953746650     
   8.78380092518807        7.72444781138110        7.58786347386038     
   5.13863230468764        5.41358910340992        8.89213084806298     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5975154173109     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.112396496552685      -0.454778419532967       -4.60864880928848     
 -0.244796056860235        1.24884690486887        1.76440994940820     
  0.318548676029483      -2.741243206640701E-002 -4.490296968617183E-002
  0.838387465656960      -0.710450537182902        2.13434199108305     
 -5.380519337362165E-002  0.358293693671535       0.455750066395000     
 -0.744818673827730      -0.412432155929193       0.299848942262042     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.876627723659216      -0.346011071039223      -0.199493487386431     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.11180884075065       -2.03330645508950       0.554044031393840     
**************************************************
     Configuration num.    532
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08880988500685        6.85436096030600        8.23710923085139     
   7.18621341652798        6.12005013071398        7.59243976670560     
   6.48296794471032        7.80085546538616        8.14043611583584     
   7.14393899285424        6.62639574636737        9.34897576371026     
   8.81091261778795        7.71594322356638        7.64701064848902     
   5.10179866467235        5.42483475388679        8.85655005502069     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3599386510491     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.133818439875568        5.00562609108027        4.66144834618054     
 -0.315465899127382       -3.42747299072298       -3.00428747214636     
  0.127321320110171       -1.55341398506036      -0.490044651910754     
  0.524592666214476       7.166607530204455E-002  -1.53226268985145     
  0.432192429894497       0.202690783481319       0.244401481793976     
 -0.632801575794835      -0.299259226215406       0.121187336885093     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.48394562944932        1.01475321536733      -0.350283329186882     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.37280204076574        1.96668201512851       0.125083759445449     
**************************************************
     Configuration num.    533
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07280778027210        6.85311282831510        8.10896380767359     
   6.83726447280694        6.08211803290857        7.42782030211741     
   6.38451166589188        7.82915856838128        7.89114640443079     
   7.23665921555347        6.61715877552462        9.21432290862978     
   8.99155922600501        7.66014355021227        7.83694606468333     
   4.95658647045381        5.48265369811508        8.75644739687252     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4247166956902     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.466676586891205        3.70585551309723        2.08173279634463     
  0.482839766886474       -1.00300216572231      -0.802987727625285     
   1.69752395705635       -2.33879467380527       0.732783576998478     
 -0.482890933230832       0.194955338966419       -1.82588444630269     
 -0.735409878046496      -0.378006176660815      -0.288553748917764     
 -0.494914561159262      -0.182219478290147       0.102553514290319     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.82325954935575       -1.96254697516846       -1.90834539906330     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.34425792806577        1.28235468417538       -1.24275910377241     
**************************************************
     Configuration num.    534
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.06409492016736        6.84675240385969        8.11452360538507     
   7.15726344952551        6.10167576625343        7.37364546161476     
   6.52984548073001        7.90979674961173        7.96709631762900     
   7.18765808124432        6.40501198785871        9.12180054504114     
   8.98483806081838        7.63683980051760        7.83057835748146     
   4.93102983661005        5.51758545326501        8.76691808950206     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4977978367249     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.291784424075227        2.82642729202028        1.29400877799779     
 -0.464871617046822      -0.451828304077934       -1.12819188406703     
  0.830240942961241       -2.99016692723542       0.342485056122188     
 -0.199401486976575       0.777716270500653      -0.520025789345232     
 -0.157545593666404      -8.372645931855123E-002  5.360789255923420E-002
 -0.298739697989836      -7.769117086029849E-002 -4.128118000782202E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.382905129440935       -3.39557782541005      -0.345288224379242     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.44910535561366        1.41221688688369      -0.115124651105562     
**************************************************
     Configuration num.    535
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.03919386934203        6.88616566034604        8.12434214948641     
   7.24465250813714        6.18620908983120        7.27507158530872     
   6.50939450802336        7.69665698212197        8.04194466414536     
   7.26975074902240        6.40582168137297        9.11691140059511     
   8.97070462687674        7.64639837977539        7.80790482376358     
   4.94098856771734        5.50548823489447        8.78868657962717     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3567878436029     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   5.07815479964826       -6.21789903004528       0.768385238041284     
  -1.08811204753612       0.665522211139187       0.801919282662167     
  -3.14191258775517        4.32620360404954      -0.451489213188932     
 -0.570708523918059       0.840773466067052       -1.13862910386819     
 -7.096394699479010E-002  0.385607692169250       9.134614978609598E-002
 -0.205275976125664       5.192951888975958E-004 -7.165718377966762E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.23449349705277        2.19374515586021       -2.25855709834544     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.19045618205571      -0.185456474141786       0.465644628629118     
**************************************************
     Configuration num.    536
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.09827040936862        6.79625499071448        8.14892529924329     
   7.23750973613885        6.17366639099758        7.27550781514219     
   6.24705630283622        7.69428691835503        8.09414584042917     
   7.25934436563614        6.49529428278329        9.09994507339253     
   8.96341615838160        7.67243168092561        7.78296852827728     
   4.95194650732792        5.50360627598652        8.80227598067650     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3372399785881     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.92284999093562        3.96626872770372       -3.07370792325161     
 -0.615303087526638      -0.354189956074355       0.261049145473197     
   2.51992013672398       -2.39426140646191      -0.112762511062566     
  0.580429508752231       -1.25459500174204        2.74395507033693     
 -0.336682352419259       0.204108780408281       0.176619025907061     
 -0.226125359658149      -0.167149673455799       5.519271915945340E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.34289652075436       -1.55183345005312        1.58459253359565     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.25804318100773      -0.854633659002813       0.857238349015393     
**************************************************
     Configuration num.    537
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08323981876138        6.80609908061551        8.12691299886855     
   7.29981805255439        6.33382833561725        7.19885771206336     
   6.27988395513744        7.45468998981386        8.08774467811749     
   7.30736576208371        6.47302431523477        9.19688975769928     
   8.94254091525179        7.67522091512035        7.79373479529809     
   4.96580006902853        5.50608817514041        8.79779153700075     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3449296404972     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.36110490814835      -0.960373613025364        2.14448805671617     
 -0.504786990398845       -1.48796703028869      -8.643142752373387E-002
  -1.27059570929601        2.00120345327197      -0.139424386034633     
 -0.285615683983090      -8.773957938173220E-002  -2.02747943485683     
 -6.722328985763013E-003  0.759145503111983       0.145578678280477     
 -0.293725609340710      -0.223641367004586      -3.624967737154498E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.07736067657388        2.25502243743803       -2.54858179638876     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.114624974963218       0.742875668208327       2.461608034082998E-002
**************************************************
     Configuration num.    538
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.06087481945376        6.84362488203114        8.10518099976957     
   7.32054569484699        6.13953948765370        7.34171783824232     
   6.30058044978734        7.46885630853971        7.91453391065475     
   7.30272699860055        6.28801864673330        9.04495781990606     
   8.93547290913170        7.69573020164686        7.82336026056579     
   4.97733229217696        5.50376246101720        8.79095316389474     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3744248202136     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   4.61828769551544       -3.73346632424755        1.35080057744117     
 -0.638204953714232      -0.427993559533740      -0.768761823896383     
  -2.38399419779924        2.65700924886001      -0.220872471422681     
 -0.704118422196751        1.33142495658802      -0.441850562671237     
 -0.447488724485468       0.451556775694661       9.614656222469893E-002
 -0.444454778934501      -0.276797474488849      -1.587859061729793E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.15572738810653        1.32354704622290      -0.401854915962780     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.415110027762635       0.694900362836359       0.100183167439106     
**************************************************
     Configuration num.    539
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08113440340578        6.77951856826317        8.04123823085465     
   7.29970768785473        5.89729573758458        7.44305441895990     
   6.32920639401575        7.65496458152177        7.78193143762250     
   7.24669488404904        6.37343344503412        8.98483273861972     
   8.95010152190749        7.73692763277690        7.84725528829059     
   4.95992238216535        5.48180579853935        8.79645450652619     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3991025037365     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.646563079110235E-002   1.71572231724820       -1.59481681948826     
 -0.559220665571355       0.485955098224474       -1.09301170446448     
   1.69073525289906       -2.27057980439758       0.619828984447372     
 -0.189321790921257       0.418612438827889        2.17863626745070     
 -0.577512787471887      -0.176658335342571      -7.541917549287182E-002
 -0.278751044543176      -0.173013825986722      -3.440916873518878E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.01726958014655       -2.81911200860468        1.77816817153562     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.68974708016335       0.553737586267801      -0.345827242124959     
**************************************************
     Configuration num.    540
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.14566190713438        6.75347971854335        8.20071627303701     
   7.02227028189034        5.97512893541985        7.52642438426856     
   6.56780525851739        7.63795161728789        8.06723597248768     
   7.01169735158216        6.36450352409117        9.21474573226814     
   9.15472037214722        7.23651952969871        7.94787509260687     
   4.75661423551922        5.98664460384328        8.59115376558624     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6615803079901     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.10437919854816       0.345110026177292        1.80200065865190     
 -3.021599388655634E-002  -1.13541641331313       -1.60151874242019     
 -2.138085958486195E-003  0.848628479110069      -0.455916222057627     
  0.698912117671018       0.274422895676612       8.899484489419537E-003
 -0.962989872926018      -0.102568195187715       0.172448456841124     
 -0.810568788071594      -0.229766683031610       7.276371598248887E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.255066782980288       0.971886330898083       0.478226311564018     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -8.985504348127694E-002  0.796202455218238       0.605372216807191     
**************************************************
     Configuration num.    541
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.13508439795190        6.77080531246699        8.16024793938385     
   6.90407254148658        5.87364137967436        7.48444202038787     
   6.58496247817583        7.76115987704769        7.97333654280736     
   7.02151736810945        6.35356464277049        9.16151047771809     
   9.14105305391717        7.26452399859086        7.97073505423308     
   4.78158406624313        5.95185810869953        8.59800684093409     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5457540403406     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.332889021800312      -0.203000916651465      -0.801977228884015     
  0.706329644158139        1.71823726174762       0.316450866289107     
  0.986235499397118       -1.61483411980906       0.140207109424714     
  0.502421782883205       0.596410838343941       0.207150018825805     
 -0.893738233988424      -0.242167175255866       1.367553603837555E-002
 -0.969989559840564      -0.254283317354451       0.124911434865136     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.407236456683669       -3.55798987605033      -0.523116456148425     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.441363476656305      -0.298317330804817      -0.378608436688875     
**************************************************
     Configuration num.    542
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.13621636215488        6.73429410728743        8.21847449070225     
   6.97482635024791        6.05562449263654        7.35921314303657     
   6.80289901565164        7.67884985662477        7.86043041956901     
   7.03874138919311        6.59688351086895        9.27925566482267     
   9.07545530434168        7.27640082580303        7.94861283502283     
   4.82091213133481        5.92332712537923        8.61058996140995     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5361173505814     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.803362996641300       0.463420460659896       -1.69717849583349     
  0.402052639918730      -0.374429390803681        1.25563928694998     
 -0.800564439027523       0.906600144665598       0.188864025056570     
  0.236958314289099      -0.632889514920393       5.862894019748728E-002
  0.214890645727331      -0.201298925429719       0.116211890038484     
 -0.857844776077189      -0.159589054090465       7.994170101843703E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.22137736860311       0.582545971273196       -1.56592464100705     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.231020745136532      -0.624730424851058      -0.184610214523365     
**************************************************
     Configuration num.    543
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.11246331439081        6.76863102597348        8.20120492446460     
   7.12869778832739        5.98645092935897        7.48318054079632     
   6.74556890849812        7.74959180033232        7.74130425088700     
   7.14304502117929        6.62165914449491        9.30273880516362     
   9.03693891755440        7.28911051706544        7.91848762035971     
   4.85048041691650        5.89675534141646        8.64416909116698     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5694432861280     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.450107595079175        2.37301300090573       5.470207958230124E-003
 -0.270703932827830      -0.907423349981152      -3.684259803650310E-002
 -0.102269058224237       -1.51556379527874        1.14680344331187     
 -0.238548313431323       4.027800791526345E-002  -1.15439771518965     
  0.851233591617831       0.172302310256483      -1.184741951731104E-002
 -0.690808437187648      -0.163761635791991       5.233854196646266E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.81652447234954       -1.03093051541398       -2.16285062292158     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.09245924338363        1.16811542515072      -0.520931013913498     
**************************************************
     Configuration num.    544
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08530869345803        6.84659041477939        8.16815199096463     
   7.20164690790761        5.83823496945575        7.72718247872067     
   6.55747206161018        7.67560511609316        7.73434689425215     
   7.15900737389689        6.59365795907397        9.28177492399035     
   9.03052049487871        7.30948473280608        7.88299248680434     
   4.87449143474052        5.87114154848185        8.67257756587598     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4946234796541     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.94458758543055       -2.52732154799789        2.00278928677942     
 -0.677500654315126       0.977916529342323      -0.516615048506792     
 -0.227845990825794       4.488496029299303E-002  5.829172230788329E-003
 -0.468112951852268        1.29310308084378       -1.47814455007610     
  0.292967758299866       0.464038453663837      -0.128861456700838     
 -0.862344065734981      -0.252382417048549       0.113140084281802     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.10595385736447       -1.27654200333534       -1.76568959403399     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.46211778566020       0.670779373920923      -0.590295015306935     
**************************************************
     Configuration num.    545
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.12959203388448        6.79345295859949        8.25575857828395     
   7.09472066309782        5.82596658026722        7.76244385698381     
   6.50186277347906        7.54858369574022        7.86306968612033     
   7.09031252034912        6.55371612309710        9.26793775862850     
   9.03251152815163        7.35645492175761        7.82797931490156     
   4.87706430177517        5.85734003136999        8.68520550283106     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6253657912639     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.44035891685349       -1.24026565328463       -1.50428815888416     
  0.109189280655549       0.285233760552096      -0.597861285951121     
 -0.313672604446920       0.840718786902213      -0.314526625186328     
  0.296587730938174       0.440104585794782        1.96482741714851     
 -0.435503478825441       5.737719218175277E-002  0.224759413343454     
  -1.09760864064298      -0.384808475553603       0.227970690995143     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.47137364843782       5.842465306274204E-002   1.64956112968171     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.337323964256208      -0.196956955186685       8.071676109232981E-002
**************************************************
     Configuration num.    546
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.15891735363482        6.69679851962286        8.24147733374483     
   7.01770751501128        5.88526431222921        7.57496712310858     
   6.60918463953944        7.60032276202782        7.94228191084142     
   7.05180718938963        6.52907461147083        9.34386072756939     
   9.02824162340361        7.36221992114084        7.86528013172858     
   4.87209277204474        5.87700956803952        8.65547969090628     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6811112336040     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.166065374906625        1.82990922403593        1.13417162186596     
  0.275579393253052      -0.805633869087855      -0.414098341981472     
  0.187973651143519      -0.367361089563889       4.398721463604770E-002
  0.672155626304478      -5.063060007955150E-002  -1.11113878880977     
 -0.132270033535941      -0.228596559372788       0.162597274505569     
  -1.17113697290547      -0.377242491813944       0.184139422065123     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.85707697137236      -8.010715912949426E-002  -1.42289483278867     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.643765797756518       0.480206328421952       6.133042217150437E-002
**************************************************
     Configuration num.    547
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.16726685179770        6.65036431059188        8.22283490638769     
   7.07555667031970        5.90648974470976        7.43831226272303     
   6.50297253670079        7.55666177593678        7.86768933524800     
   7.11753345289080        6.65159715016109        9.26225648676267     
   9.02655633281672        7.36342813395441        7.90694741237137     
   4.86948009714641        5.88306337337481        8.64490905160114     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4194947696531     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.05385561312885        3.55453735223119       -3.11300059514137     
  0.309617840149221      -0.573665140588715       0.762904443758214     
   1.48960994242677       -1.53610742717873       0.598154120829887     
  0.240077540716335      -0.970801980129974        1.55374293552973     
  1.860384088118409E-002 -6.191421936776047E-002  5.184202018684166E-003
  -1.00411403347822      -0.412461518970619       0.193798478488728     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.02922610708790       -1.15520741864282       0.252079859050677     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.74585805562672      -0.152720745101755      -0.873691717155903     
**************************************************
     Configuration num.    548
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.13956807222131        6.67539793361390        8.16341870380843     
   7.24878655605926        5.80890554784315        7.46137650391030     
   6.51662174697890        7.51541731018813        8.02908980582437     
   7.29004119972254        6.47513952781983        9.29524154453409     
   8.99845061345679        7.38414040414150        7.91099890270572     
   4.87655880928394        5.88054928130388        8.64258657434253     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5390161427588     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.06589626200490       -1.72942118031773        2.23109229116332     
 -0.642371306035056        1.00227463025480       0.768015007835854     
 -0.492182503684391       0.784248564520962      -0.760819550534789     
 -0.487984096548488      -7.039180110675659E-002  -2.10926071640468     
  0.447011423560902       0.421554452027717      -0.275457982358453     
 -0.891972074380287      -0.409557460059822       0.146396107809443     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.58834602336949      -0.123822545474196       -3.01213433265324     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.16794982813592       -1.09379174534406      -0.531312858490620     
**************************************************
     Configuration num.    549
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.22623443972385        6.50282567903679        8.25875103721317     
   7.17979119693577        5.91408279845142        7.42565148716778     
   6.56620619336294        7.34310848964372        7.91152134985762     
   7.20537838425864        6.26314976940952        9.25775122586815     
   9.01288900679790        7.44771149496722        7.86653678541535     
   4.84156563763173        5.89906233948572        8.67089532570057     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3609586043590     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.527711673176497        4.50975543483619       -2.00889372712079     
  0.333348287823745       -2.59250233390155       -1.48609790804980     
  0.769194834633314      -0.389492578419913        1.11529046195382     
  0.327679082846577      -0.736522769241220        1.97885239331946     
 -8.145864915895050E-002 -0.344510630839179       0.265239135453658     
 -0.818438280904547      -0.447234917227015       0.133791404547113     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.985886986913366       0.678762462917054        1.98024931770323     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.720186732672644        1.38765716071752      -0.476306458833498     
**************************************************
     Configuration num.    550
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.21066754716539        6.54158125812685        8.24103604883881     
   7.26976783432667        5.63198172697261        7.53413758902268     
   6.40653813048564        7.24303387173943        8.10521984119170     
   7.35627956921403        6.08403789913673        9.22950159235470     
   9.09067427012718        7.47208694242705        7.81271321025101     
   4.76218233374490        5.90905265567120        8.70754037849270     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5115267956044     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.60000985251572       -2.35507258844309      -0.857052523696897     
 -0.252219919101830        1.76564481479840       0.533719542415612     
  0.267290387129467       0.587722233799115      -0.183858062085349     
  6.463049090227706E-002  0.851882750956516       5.587790689074656E-002
  -1.02921950031671      -0.449107289215406       0.283223807899443     
 -0.650999808754154      -0.403271126253845       0.168062852932465     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.700627203115321       -2.12705815396710      -0.851898630903551     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.154392809527435      -0.437763853257710       0.320731231608900     
**************************************************
     Configuration num.    551
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.21992988803356        6.51027617505717        8.26312977566208     
   7.24978426484522        5.70703603679316        7.58458920485868     
   6.40093616261201        7.25585093142030        7.97444907390386     
   7.39207829492465        5.95309461924564        9.16622308853523     
   9.13421390913864        7.44553326044921        7.81308039896873     
   4.71464050757764        5.94985678426622        8.71183923250591     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.2782793680215     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.107058740693052        1.43507766167740       -1.00393762378730     
  5.907995140940728E-002 -0.783843485892517       -1.78000444574372     
   1.64652183406391      -0.749197281269671        1.08547632375881     
 -7.345430767060661E-002   1.02580660074852        1.27746167406339     
  -1.08576006462304      -0.583021739373225       0.328299776263454     
 -0.438058103210033      -0.344682293965407       9.407310421491864E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.32154079861936       -1.32195250707343        1.23199414640205     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.403706851223312        1.63909301167762      -0.261019729455986     
**************************************************
     Configuration num.    552
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.23457759025003        6.42962086315401        8.26868962443153     
   7.26110295827763        5.72512974489254        7.36729321452584     
   6.70078253942921        7.35773809075510        8.10381561838650     
   7.36803448249499        6.29419515620279        9.35303502947325     
   9.16399432418672        7.47134335641476        7.80729242166015     
   4.65560171313200        5.91235534308573        8.70737626267790     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4608318300275     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.353682303753571       0.929219806059739       -1.15918840432624     
 -4.015527696836156E-002  0.667841767113565        1.93356469974907     
 -0.165884103003916      -0.116538820064601      -0.282477853662139     
  0.177114892471088      -0.821894582839578      -0.726588206947571     
 -0.554784265213269      -0.541756299512038       0.236993447371232     
  0.230818340198405      -0.116356241172593      -1.633044519103758E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.55781595828526       -1.41553955117032       -2.93907663057130     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.786210914872186       -1.16540361362636       0.567038526783414     
**************************************************
     Configuration num.    553
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.22683004114712        6.44154414312534        8.25905896774358     
   7.27066704492953        5.71358392397370        7.45229287390763     
   6.71393400725060        7.32648117307388        8.02109666500367     
   7.37359371365638        6.39477471222450        9.30924001882943     
   9.18576567598832        7.48812722255010        7.81338263227719     
   4.63406254070509        5.88664300917613        8.70806169111576     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4842283425453     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.700168075261074       0.976096202701536      -0.985323795520039     
  8.636627686422781E-002 -0.339060057577474       0.660263433237686     
 -0.799481390903810       0.970066730764379      -0.528776273119580     
  0.282524795171247      -0.988167526846230       0.699645613449843     
 -0.630714038775739      -0.552655118952907       0.178166129711278     
  0.362893246161340      -6.708806487668736E-002 -2.416359221131584E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.71961011672256       2.389426916417839E-002 -0.348981191386328     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.51795910590640      -0.708486100085364       0.793385891539281     
**************************************************
     Configuration num.    554
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.19523143424445        6.52236977572323        8.22031312198524     
   7.28915379380674        5.61781752789216        7.65497290651879     
   6.55643131448721        7.40591062917303        7.81102903274449     
   7.42297212991785        6.25387655022974        9.30135603021335     
   9.20404461222195        7.49778561463024        7.82572302168186     
   4.63407383238961        5.86290706746122        8.71014014125065     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4032946986920     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.754834750540345E-002   1.62494223278371       0.826945453020421     
 -6.090721308931905E-002 -0.243204059823094      -0.886805250873503     
   1.29679318425355       -1.84826995257507        1.18419108325514     
 -0.713813994882501        1.11814255894848       -1.20591207038401     
 -0.888904386647763      -0.580757660203947       0.109815549753744     
  0.270356040044139      -7.158990800835890E-002 -2.559216332935196E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.32509088850230       -2.57545698954583       -1.77741073593612     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.305856114095500        2.11472314845920      -0.715444821081147     
**************************************************
     Configuration num.    555
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.18320241258321        6.56905602302232        8.20310114609193     
   7.29666792748505        5.53036684925724        7.70763742606952     
   6.57602744764463        7.26302263753516        7.79676532818872     
   7.19932117776348        6.37662096809287        9.24328427664487     
   9.20819331388708        7.50486221771752        7.83680466869205     
   4.65063149224901        5.84911831704986        8.70655421697689     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3895066484565     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.83904521963767       -4.19067443814211      -0.258687484875597     
 -0.130533057862897        1.96374969836908       0.203467778389091     
  -1.72809991894294        2.34511888613107       -1.35416639053401     
  0.143121679082899       0.566547109179659        1.19336419694103     
  -1.24730078406228      -0.618075166199874       0.237028554979844     
  0.124446791535749      -6.710029809066348E-002 -2.031934879399579E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.82152214659544       -1.49827218950250       0.905453553908286     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.17274221829218       -1.04358429911844        1.32473269576169     
**************************************************
     Configuration num.    556
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.20558804264748        6.51642897630385        8.20756494687752     
   7.31335009689289        5.64591699052269        7.65218602163291     
   6.52500749343149        7.29719619071030        7.68040432895494     
   6.97265305452916        6.69132834111309        9.33727650709739     
   9.18644362053690        7.48586684516870        7.84735761665748     
   4.68688331296265        5.84664329938497        8.70107406421689     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.2921196424027     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.77497139259435        4.96087173635626        1.57396789228044     
  0.397165710680914       -1.84194034911063      -0.393635536285882     
   1.44280139267474       -1.29851919407397       0.584815997954818     
   1.09022693304132       -1.02411485273858       -2.01435475936086     
  -1.08529677314728      -0.642273583498456       0.259496507283916     
 -7.037619329017536E-002 -0.153444667989272      -9.646658641749534E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.05210948544321      -0.616611835104547       -2.81021226901243     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -4.453101255792619E-002  0.653468529557322       0.561490136195493     
**************************************************
     Configuration num.    557
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07818112391967        6.79368846151120        8.13037601318957     
   7.35238486990106        5.68365904164778        7.99452815354381     
   6.51728134484872        7.44449451041780        7.53236797459483     
   7.12489031275824        6.86860913522557        9.13040331041742     
   9.09331113276490        7.38120433265761        7.92761273127927     
   4.80764807029933        5.82671474282826        8.64803296646005     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3305268374384     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.53491998805344       -3.70579230171414       -1.42309762649885     
  -1.00547999225790        1.85490754624879      -0.895628717017504     
 -0.548836326251439       0.566965451653112       -1.00603359576063     
 -0.431492818965094        1.09808492100222        3.50152825685913     
 -0.228684902937125       0.266858083244451      -0.232919912812082     
 -0.320753088105479      -8.103600291263822E-002  5.688232095168210E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  7.482402777476241E-002  -1.79370672888960        3.38988805777897     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.826541516072516       0.378197287928691      -8.021593645011110E-002
**************************************************
     Configuration num.    558
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.10187454037644        6.76603360614222        8.18648946122758     
   7.07933221755289        5.66187898658665        7.67325221152428     
   6.60349497924477        7.59078443268768        7.54135599182675     
   7.11346382186631        6.94913620736371        9.24809588607530     
   9.13824146826192        7.36803809814054        7.97511320274665     
   4.77146776728108        5.83190003496517        8.59798849090289     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4041976225531     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.780603277551246E-002 -0.822305769981879       -2.93153903645679     
  0.282578867395086        2.96721230874808        1.65604456675941     
  0.821654624667990       -1.52173733348523        1.15195785082358     
 -0.274806017878400      -0.444123097381897       0.179795401142955     
 -0.423722725323966      -0.147953200651875      -0.132519896631906     
 -0.358315542860071      -3.085053488843126E-002  7.530348576849492E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.542546797121430       -4.80963730262038       -1.77977668932563     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.354089453097245      -0.915122006611557      -0.940456036385352     
**************************************************
     Configuration num.    559
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.11394870029305        6.72373323287865        8.16880971564365     
   6.98091691954408        5.91775770117431        7.63789438047831     
   6.79503516532394        7.55897137961088        7.69422380360088     
   6.98628618144086        6.91252865790786        9.27821991293237     
   9.18596057332542        7.37638405871029        7.99267294107004     
   4.72253961142658        5.82202234075098        8.57392575992592     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.1418020785466     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.80013312900271        3.84624537494323        5.32507496811500     
  1.416410610799629E-002  -4.83705561875714       -2.22166398693003     
  -1.25190797591789        2.60389994249698       -1.65807443930016     
  0.419608582036169       -1.14472727618704       -1.38518355620512     
 -0.746363951674858      -0.508940601723328      -1.985727525336540E-002
 -0.235528826588610       3.971554353447274E-002 -4.193503049627890E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.737911258268552        4.49780468155975      -0.193838637651471     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.15890661096354       0.163020699557201       0.998222122651858     
**************************************************
     Configuration num.    560
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.10593551607185        6.77072174373963        8.19474658383427     
   6.83054338683405        5.75771870845915        7.68076354942519     
   6.82209818651624        7.77013817051564        7.67310701061432     
   6.98005674565535        6.83906889668434        9.29478852451528     
   9.24110366990468        7.38370338312641        8.00518822863354     
   4.68107282425952        5.80067365027698        8.54938072349866     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3217655670335     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.269282402798645       0.977292567722997      -0.981421718188118     
   1.08098992359700        1.94718621152623       0.870116049853419     
  5.907110982426427E-002  -2.05288474158389       0.725860581818783     
  0.329319339690331      -0.320128249805498      -0.727796919850052     
 -0.920380262274618      -0.583905575528950       9.942224558876300E-002
 -0.279654383682083       3.152893135607400E-002  1.479314819553428E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.61238601721604       -4.58885372219818       -2.04736926127025     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.21108424705145      -0.143582220366818      -0.134709736991806     
**************************************************
     Configuration num.    561
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07853379438951        6.83323338932162        8.17422133839560     
   6.90280983050033        5.88280620746594        7.84382244690412     
   6.75996211224980        7.69852153961773        7.69542783781704     
   7.04489631521049        6.83395386921005        9.21832212932438     
   9.27097161787540        7.38692091179877        8.01736503752580     
   4.65414432463623        5.77218618966687        8.53494144695885     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3682082960129     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.72002695335882        1.06732028344150        1.05425782417669     
  0.188175574345116       -2.33803015527989       -1.68386211422466     
 -0.736116596320325        1.23416630651340       -1.02967149976811     
  6.483812178825499E-002  0.367205174333988        1.66595823577888     
  -1.18362497000805      -0.464958807146894      -1.927790338169256E-002
 -5.334406057734591E-002  0.134638877693899       1.202220188095718E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.21985241593774        2.10447959580203        1.99063604960051     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.31175821250518       0.632609407054131       0.482045683970487     
**************************************************
     Configuration num.    562
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.01789122393570        6.97458273962928        8.29725547560349     
   7.32335078343201        6.05106106512642        7.81462372301178     
   6.52474666591346        7.61103447727653        7.58667038619329     
   7.15414210113363        7.13754822058974        9.45252562072403     
   9.16027216538688        7.37948585274326        7.98504894381046     
   4.76046231536313        5.69920961961787        8.51743086959826     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3259491892122     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.65015474657731      -0.887695768242954        1.65981673994796     
 -0.634536505612916      -0.302467267244566       0.712967469531926     
 -0.253453016000007       0.795272433446006       0.253807010783295     
 -0.858173221507231      -0.387425199258125       -2.59271646878372     
 -5.615887443341145E-002  0.555269431896959      -6.779112927215195E-002
  0.150083428142001       0.225033455055090       3.486502989670235E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.730100662918557       9.025428167449953E-002  -3.77207438360309     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  5.996821689206442E-002 -0.908762329692446      -0.417442819700634     
**************************************************
     Configuration num.    563
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.02446807479321        6.96642916851268        8.33979233308459     
   7.44029857469865        6.01187656438317        8.15935131815817     
   6.51676344276813        7.57070354652097        7.69459166288824     
   7.00950904661345        7.17954688511424        9.42101312970525     
   9.19916085229061        7.42399027967610        7.96226132605574     
   4.72236371402471        5.66064214706420        8.49017140141743     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3723455456709     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.11826929945825       -1.36252353375480        2.94122734316538     
 -0.605171418254033      -0.970724242816216      -0.654134974170423     
  -1.13691934209970        1.39572442996724       -1.90474507980405     
 -0.197015651104450       0.198916172722207      -0.535460798324385     
 -0.460337012803667       0.485295423212761       0.103240207322523     
  0.280797184126696       0.254216893183243       4.747046223405528E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.37381534606523        1.02944418014281       0.111120987022996     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.673488487690044      -0.599600963582679       0.779220623000800     
**************************************************
     Configuration num.    564
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.06500827700703        6.88188383765064        8.38270840050545     
   7.42403627709229        5.86227129054211        8.31910735607976     
   6.45701858236652        7.61469219412754        7.68698047396930     
   6.93732319761159        7.24353389272127        9.39401032825474     
   9.23231882059096        7.46265762771333        7.96872215083641     
   4.68801122487251        5.65414028078778        8.45858178560502     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.2880681794741     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.464841506122993        1.88511022936262      -0.840300280937083     
 -0.657015367380047       5.231480229603801E-002 -0.706266493666557     
   1.56443445907590       -2.19738177654854       0.757887205969994     
  0.198595192886895      -3.900672603287759E-002  0.446250834100482     
 -0.906693214957001       0.103232348979998       0.243938780362273     
  0.266076961112816       0.194817630085779       9.769160324386081E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.64333199357994       -2.22753377165103      -0.661310278165953     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.941519243320741        1.34315814091024      -0.408936135614300     
**************************************************
     Configuration num.    565
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08408062577228        6.84109527391423        8.47903923457195     
   7.41165701251462        5.84478312895083        8.23923814005112     
   6.62503529569602        7.25745097285054        7.53106812612741     
   6.87948380624540        7.29172739743362        9.42585379624583     
   9.21621632997313        7.54458255352065        7.98342230968934     
   4.68937667904276        5.61366513563388        8.42850308726787     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4495469341816     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.169894153116766       0.363715089237559       -3.36508230676056     
 -3.735314221990140E-002 -0.413180602750414       0.860857657170999     
  0.431285579352308      -3.677594603319067E-002   1.46408598525510     
  4.344190124457816E-002 -2.921817759506527E-002  0.536790322766296     
 -0.902475983229228      -6.268147543451305E-002  0.386553788808490     
  0.296093566195094       0.180001798899045       0.115169356456634     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.77218236744084      -0.401373510690972       -1.74576979186819     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.715040228000084       0.121626721429059       7.211086637668215E-002
**************************************************
     Configuration num.    566
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.09937988328602        6.81123053163543        8.48983030322701     
   7.44550874814140        5.82489466825483        8.25425609605426     
   6.67160776776731        7.17132940356160        7.46052604467682     
   6.74766993706450        7.32113258988380        9.52220549487643     
   9.21352758516076        7.55931958474109        7.98713188058603     
   4.69123078651699        5.61552810813993        8.41768285591464     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.0754362672812     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.08490682865618        2.19916500433310       -1.39286407617762     
  7.180789785609464E-002 -0.710188992000499        1.09368228826309     
  0.517870776556733      -8.573669281288897E-003   2.36660339904493     
   1.12016448555177       -1.50314500282774       -2.61949807399571     
 -0.898243440412619      -0.102240075731589       0.455137593972001     
  0.273148811956060       0.124903525203232       9.652823915403697E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.02722840268624      -0.763223913776049       -5.73746614530039     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.300857089418050       -1.22301115909457       0.960546940043928     
**************************************************
     Configuration num.    567
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.10854285466196        6.79102674906354        8.48385314784492     
   7.47821482404690        5.72970480604574        8.47761506959976     
   6.80063629892100        7.03808058343322        7.53003264446991     
   6.66646047134919        7.11947785032049        9.29877305916057     
   9.20614762919226        7.56720214442005        8.00592242018260     
   4.68869248808592        5.65088442523228        8.39504192849267     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.1758844413803     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.62509225565638       -4.16947673521647       -3.39773469477781     
 -0.400355195908505        1.10463905223543       0.373076047439583     
 -0.844842392337986       0.931294228404370       -1.65666764817015     
  -1.59503495734155        2.14808472444868        4.01347934957095     
 -0.992643322323311      -0.100688159625107       0.594819247672860     
  0.209082956167244       8.219028632511795E-002  7.082753008597788E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.80161359690887      -0.890125382042039        3.60284804344313     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.22466240303774       0.829815519249816      -2.981611173745101E-002
**************************************************
     Configuration num.    568
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.13522665095978        6.71414470782854        8.42264627646991     
   7.48311369667348        5.77375638989040        8.78535860166592     
   6.80295071543483        7.09486094152109        7.44021497347317     
   6.52950818330698        7.20348643645756        9.45635405447445     
   9.20109566634495        7.57836291888663        8.02314749259882     
   4.69568273314834        5.65012921906922        8.36677787948590     
==================================================
     Total energy (eV)
--------------------------------------------------
  -26.8926482668026     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.73604726659928        2.74231485041036        2.76450263421507     
  0.243394462705502      -0.902792207951773      -0.782943738321512     
  0.144211891144936      -0.838758714837935       0.735784601289432     
   2.01129488007655      -0.766639827991123       -3.25142400070043     
 -0.873938928032923      -0.241137252765366       0.489296498792957     
  0.210215580936243       7.372009234351540E-003  4.559630408215335E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.36300698199941      -0.547753619283524       -4.76796151956819     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.167073044382380      -0.188000638230520        2.18500644612950     
**************************************************
     Configuration num.    569
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.12161660489109        6.73627636473211        8.49655900231160     
   7.48487338970569        5.76615650489256        8.81806989527205     
   6.79700155027805        6.99275874174472        7.47212866440236     
   6.72327501782100        7.17988247995472        9.21843848526187     
   9.15947529481756        7.59553581198392        8.05118903907991     
   4.72587214470513        5.63673865166404        8.32835938335168     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.0180002890588     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.51177300242453       -3.63687746162608       -6.85656404308517     
  4.493894211226732E-002 -0.238089041923416      -0.746273168235184     
  0.249631315199861      -0.607939134606620       0.819963659950099     
  -3.14097779018402        4.61707343329717        6.08142537770917     
 -0.830101997049624      -0.173986792016226       0.554700300110265     
  0.163394763541060       4.290316661134106E-002  0.145786776692796     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.00166768603315        1.25664178958621        2.21417517494453     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.09760209847896        3.63708000395464       -1.98963969507606     
**************************************************
     Configuration num.    570
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.11464420750270        6.73602640336653        8.44784572746909     
   7.46776097842524        5.74287805676066        8.76103498849701     
   6.73017572499051        6.80739548247860        7.44241553690518     
   6.72059611003630        7.59167416060093        9.34785804384181     
   9.16316189894007        7.58698269233110        8.08323448224235     
   4.73187715759924        5.62818609242417        8.30920651828447     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.1052339826986     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.653694350398132E-002   2.36889567821428        2.58786402769278     
 -0.279744249156515       0.539522785144125       0.125147214707921     
 -6.294881270347291E-003  0.333480900038360      -6.546561839258325E-002
   1.18886624869762       -2.90744653688104       -2.97119352429321     
 -0.891082950684668      -0.326116731961591       0.185951266498592     
  5.279053470038378E-002 -8.133208234213882E-003  0.137476451906080     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.45563466359536       -3.50727971500058       -3.00844380784119     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.431285137722979       -2.45984978201404        1.20642452954532     
**************************************************
     Configuration num.    571
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07335203231293        6.79743738795053        8.41320466802014     
   7.38421523945678        5.81687708597264        8.70603830378345     
   6.86508780142439        6.67648992491506        7.29717955350378     
   6.85629286498925        7.77020568773099        9.07039709846815     
   9.15304540756006        7.54572223153531        8.13819871191223     
   4.74015377757060        5.63834954218637        8.30640020488422     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.2289788214766     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.314907701275000        1.97179423859972       -1.49372454565093     
  1.128033163971205E-002 -0.226479327627915        1.23901449684458     
 -6.203270387294176E-002   1.08113325690711        1.61642198256882     
 -2.197830760092280E-002  -2.77032079022076       -1.55244837555513     
 -0.362457600591380      -0.179231581486209       4.521364893503037E-002
  0.122492999265040       0.123438128992654       0.146672221982591     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.06582324130360       -3.15657621743868       -2.84202224607342     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.413679466640574       -2.80831538543983       0.132369485932490     
**************************************************
     Configuration num.    572
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.00163613867255        6.94762048821123        8.20470840812120     
   7.37453678782124        6.23403600682906        8.98725784779215     
   6.80396987949041        6.68249019154138        7.05171552083436     
   6.70435481367368        7.87453344783729        8.73676283705179     
   9.14241018229041        7.43078774549055        8.11431552374131     
   4.79393296451261        5.65776855535159        8.42612534797792     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.2430549764129     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.03271453241297      -0.953848954448378      -0.490569216776405     
  -1.00895746563799       7.694804337936137E-002  -1.37988474236605     
  0.469139364920268       0.722868483334019        3.11443650381427     
 -0.311487939553999      -0.363120067725281       -1.00903095043629     
 -0.151859918171166       0.343827544552446      -0.274702109647548     
 -2.914020271138408E-002  0.173363715392713       4.045480829880161E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.719096010374234       -1.08654717757739       -5.31937611591873     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.240697014579588      -0.879005653357305       -1.37189871231748     
**************************************************
     Configuration num.    573
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.02999555919427        6.93231205685965        8.29469902246106     
   7.04800670365850        5.96529251613000        8.92744618695154     
   6.66247956160428        6.82517897990253        7.18213575142331     
   6.79372089510925        7.96940376516151        8.61159297102720     
   9.13955934847707        7.39916258959766        8.11204310680239     
   4.81921738538356        5.69721879583548        8.40252708034834     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.2943339286410     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.311346783329545      -0.650583618236185       -1.80381955713566     
  0.163575153445819        2.11492482154815       -1.00971834024454     
   1.19175929799805      -0.168450405149236        2.16195058885227     
 -0.214940447030525       -1.00022942136396       0.600295848866044     
 -0.675286178086254      -0.182054838877468      -4.581660944872357E-002
 -0.772631388062611      -0.112653754030016       9.671472287921035E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.223377226870003       -3.27808813996390       -3.15110795662356     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.115505183811319        1.13188379973210       -1.14856013436051     
**************************************************
     Configuration num.    574
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.04481444789279        6.91947350916920        8.31747336322617     
   6.81244427408065        6.08941298833358        8.86068059903830     
   6.82138610935449        6.75503294806857        7.34276320634466     
   6.68739463503976        7.84369870866486        8.69656884758265     
   9.13095760472408        7.38966410758648        8.09906413741300     
   4.83828246802277        5.71713658353845        8.39265732501428     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.2395244718757     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.07033196535934        2.32510053417446       0.281643258609465     
  0.725863218816224       -2.33217812335594        2.08342817648010     
 -0.303534098810890      -0.268053053754538       -3.09739083355461     
 -0.254200391774169       0.873888614174599       0.459030837193521     
  -1.01778521688761      -0.314959205274930       0.297484319777871     
  -1.21734037801707      -0.282905356254552      -2.321879407639730E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.324279746187114        2.19475933267752        3.32336518519241     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.175629946044446      -0.570910363452797       0.670380718459590     
**************************************************
     Configuration num.    575
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.04731613007456        6.90930428731193        8.31337246202122     
   6.77241589833161        6.05174710313569        8.97364912525092     
   6.96422762449067        6.78321223017241        7.17779406310677     
   6.56256248177134        7.79357782378974        8.86657737404218     
   9.11544066204443        7.40373791052038        8.10208763482844     
   4.85481510294169        5.71155190670488        8.38103743790177     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.1951185328896     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.115777693867194       0.856202698563887      -0.379853885973904     
   1.49972138623489       6.685054753350265E-002 -0.653836354063248     
 -0.309820064965538       0.245270632177918        1.99654925921577     
  0.882819440207676      -0.710614523248625       -1.41779324211169     
 -0.684809850552984      -0.124616153390052       0.511657157692562     
  -1.26885970559205      -0.331434865588575      -5.648670387098791E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.356589753501861      -0.847787838346250       -3.86066983607192     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.652657339008084      -0.566729511650794        1.74186670699493     
**************************************************
     Configuration num.    576
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.04571022340097        6.82631752665100        8.25387133823027     
   7.56415091996747        6.03820613320908        8.70492809728121     
   6.82239558699820        6.75474749913627        7.21355699066890     
   6.69828021280380        7.64770206126129        8.71984731382659     
   9.09922786939139        7.44223263825253        8.19191984671592     
   4.80509345843932        5.71707033364997        8.34349226744161     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3629593998994     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.36996609234456       -1.62795057864820       -2.01638336157592     
 -0.613565950258984       -1.41686394892468       0.951400429009240     
  5.303188939649189E-002 -0.113733404541774      -0.622964870934129     
  -1.29353185601559        2.40989753236472        1.93655713310448     
  0.482593595370735       0.700980058764939      -0.347559018700504     
  2.950983266485997E-003  4.913403601453782E-002  9.860999948382813E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.840673712485001        2.66850306032664        1.26578880231337     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.264910242791956       0.517926235878028      -0.891283784363424     
**************************************************
     Configuration num.    577
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.06014600321996        6.82867987284390        8.21807976394782     
   7.21581046544214        5.85647326584789        8.92601503491057     
   6.73125384769593        6.70766706951433        7.16865903443879     
   6.74392593491720        7.48453100459192        8.96773309882176     
   9.06798722167903        7.45965818902632        8.08816462541263     
   4.86476953513474        5.73201380442118        8.42348837948823     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.2275425889597     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.90445380945165       -3.83070935594639        1.38802500242390     
  1.649766816735217E-002   1.86527124924087       -2.50207879704719     
  0.370869694655921       0.357724440985892       0.919969891054971     
 -0.919945163079340        1.85152267636906       0.216663403701605     
 -0.480022215515121      -1.196117615273659E-002 -0.116804807355062     
 -0.892786651665100      -0.231030631775902       9.572966702284760E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.912636067446984      -0.866138346203463       -2.89979722827501     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  7.022489083370306E-003   2.10280860444128       -1.09255646862910     
**************************************************
     Configuration num.    578
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.90998944118499        6.85693546812806        8.33071612495193     
   7.36702097498835        6.09286412539057        8.88738090500503     
   6.96096368445838        6.61615811851283        7.35992449320795     
   6.17974908195325        7.54811977279016        8.77494303890663     
   8.58916469472122        8.11959499318992        8.06580370612876     
   5.40997008331975        5.04486378881774        8.41108780781599     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3999042922601     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.186767962800875        1.45500264227266        2.38940918649877     
  0.724778375439702      -0.296215646329425        1.23406248178621     
 -0.517904768159276      -0.427347804914813       -3.52294372311142     
  0.410629894239096      -0.406782699007533      -0.336536022543448     
  0.141251097750981       0.354345894442737       0.218093796917620     
 -0.944544074464097      -0.676972574854783       1.946990420454414E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.15946956624327        1.19471722061052        2.99891819018471     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.57310675360373      -6.693080102320011E-002  0.896084469563113     
**************************************************
     Configuration num.    579
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.92144648757839        6.85440333588041        8.42082598226783     
   7.40046051345133        6.27476780634778        9.20737853902217     
   6.69808147888538        6.65821671138194        7.37151869927297     
   6.26643056155523        7.53571653761808        8.86495106095164     
   8.58578510770199        8.08946828545801        8.03100972628999     
   5.42154849634222        5.05794641916449        8.37967838927937     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4131839364611     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.13134758255375      -0.187892281094748      -0.611763969094255     
  0.240679576643405      -0.407967177640765      -0.856839698641538     
  0.719139614704380      -0.259469956286238       0.515594191853606     
  -1.19952455279739        1.30980960256583       0.553159722120523     
  0.111395173468638       0.367791633072781       0.121729533752599     
  -1.00338345713047      -0.821075399373980       0.280103162654696     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.87701141275558        2.47997301246283       -1.52726979655975     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.746359089313465       0.388802107736433       -1.00984417525127     
**************************************************
     Configuration num.    580
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.87922540451198        6.89889628308472        8.35720603543379     
   7.32107452253156        6.25679407752946        9.07561011208367     
   6.68303345098945        6.56602599415471        7.36024232638627     
   6.19966462488292        7.59618178445114        8.94013648236475     
   8.61315883195954        8.09372571627486        8.03408761005002     
   5.42211929850485        5.04282087588231        8.40389628631814     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4354564073212     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.182202336995609        1.66822842248720        1.29403038575961     
  0.812624290687252      -0.674658260978319       8.841573632966100E-002
  0.203953672785814       0.360831508537253      -0.368686919784161     
  0.561091920694531      -0.530292613632751       -1.31301486562065     
 -0.263798883948150       0.124922199784429       5.364148345994200E-002
  -1.13059113564927      -0.947319896617976       0.247349978006013     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.683052248717361        1.32930419585176      -0.887264544867899     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.42424696955433       -1.13420205198548       0.678775435276964     
**************************************************
     Configuration num.    581
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.84600170115703        6.94209116523413        8.35453557133651     
   7.33491485215391        6.07719648898702        8.85370755356803     
   6.67060787777365        6.51706136729964        7.35829791010287     
   6.11191138827131        7.61507899528102        8.79178390875193     
   8.65824403697330        8.11843374929418        8.06638253268182     
   5.39559571991513        5.02122065557860        8.40400126184751     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3369013053330     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.62515197932465       -1.56003522432522      -0.787545452741614     
 -0.209327087183245        1.41062904289246       0.493338648057760     
  0.122937495649978        1.19490922572336      -0.129001861988631     
  0.292331491368912      -5.952622455300875E-002  0.143190307390266     
 -0.695026412770028      -7.889548981797237E-002  8.779454847691462E-002
  -1.13656692674772      -0.906614247401825       0.192834775410041     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.310159500783451      -0.484705846989335      -0.174899568150753     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.51754599599387      -0.489122248218435       4.129387122479141E-002
**************************************************
     Configuration num.    582
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.75582375649565        6.99054124162414        8.16120305060865     
   7.15173498725606        6.38194529131637        9.02200634241534     
   6.81847538109893        6.49321017602321        7.16795419631906     
   6.23868984544938        7.85749592962692        8.55953469493526     
   8.70609970325271        8.07272592367501        8.07922608415005     
   5.37055135328628        5.00623185457332        8.47817430482043     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3030170707573     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.30988304601911       -1.50652879234326        1.44667256624667     
 -0.256671783830147       0.701443062940380       -1.28540552940916     
 -0.298957452916809        1.04966916704838       0.808542259253968     
 -0.683283967782166      -3.495937482194588E-002 -0.808313134567065     
 -0.280059388716940       0.101647178989992      -0.185811132921367     
 -0.793046152866975      -0.311542707042242       2.296255412318030E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.390795284678063      -0.617118788858194       -2.59481648776150     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.865461499007289      -0.511654348934942      -0.391567033269413     
**************************************************
     Configuration num.    583
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.75947944130837        6.99271236812170        8.19791719017144     
   7.06714257468240        6.28426554722610        8.90356118575284     
   6.71279904286248        6.59259863249122        7.16876003813858     
   6.21369674503660        7.86108459223072        8.48573489104011     
   8.69483226582121        8.07558760279814        8.08190706203983     
   5.39879555215921        5.00218636800634        8.47925447058354     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3821624149923     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.37035907832974       3.596836354794850E-002  -1.75518798754376     
  0.835209486984589      -0.310244032419235        1.02856186048437     
  0.125456804438771       0.671593000451491       0.582132141230320     
 -0.766156824927946       0.358260209442959       0.177163106484422     
 -0.469447543346948      -0.100064689761511      -7.977471347169347E-002
  -1.09654337343637      -0.655626972435371       4.542349938700309E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.801656746892656       0.942354853564336      -0.391654661629980     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.305354251538031      -0.894077914805719      -1.563768924647684E-002
**************************************************
     Configuration num.    584
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.77796818528270        6.96114935759867        8.19844338205538     
   7.28018475326879        6.25091582992593        8.91635181885768     
   6.63082905513312        6.80022051998873        7.16767721687396     
   6.05404896881251        7.80049311003739        8.37576256131750     
   8.66899577115606        8.09285844169215        8.11443686121785     
   5.42078634835669        4.98598909849658        8.45486145709161     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.2356639685006     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.607364069424245       0.611738557240838        1.39535846241848     
 -0.949474423240214        1.32886902743869       -1.04340726444632     
  0.735948776583161      -0.965462599250902       -1.25706372553532     
  0.701294867597035      -0.835462573132025        1.11611582892924     
 -0.304181379632044       0.236322280832458      -0.196893115491194     
 -0.792873908999521      -0.377881922445981      -1.247692902978252E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.894003804550594      -0.816058638387938       0.129293964189958     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.13846501645660        1.54917264243008       -1.37466192403070     
**************************************************
     Configuration num.    585
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.79811715804403        6.92067724852968        8.13437773949965     
   7.45383185943613        6.37382672820985        8.78923256095410     
   6.78412925911926        6.80687382141729        7.00234123131361     
   5.97806319487988        7.52859319943972        8.61598746457961     
   8.60198791304485        8.09004183623960        8.13405764020033     
   5.45973187265979        5.01456142658708        8.46136493990199     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3196322408035     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.423622008023767       0.279360551766672      -0.598855195205781     
 -0.564166118322938      -0.577500091163294      -0.231691676346730     
 -2.084367270159673E-002 -0.104619156327027        1.76883404378142     
   1.14908177636934      -0.398970662481885      -0.626608328263033     
  0.447695985232566        1.20026020405877      -0.235782495433491     
 -0.587034092320471      -0.399446509778875      -7.556466755535179E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -9.481927267047396E-002   1.71484653837870       -2.84406986202693     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.40444318033119      -0.532160274465853       9.780427405965070E-003
**************************************************
     Configuration num.    586
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.82343866008250        6.89706836254966        8.14870870309997     
   7.54705703398928        6.32658445832897        8.59453148951099     
   6.73153745025327        6.81472511476454        7.07990140505596     
   6.00881867742068        7.33428404405290        8.76460204838852     
   8.55869658023515        8.09705702364321        8.14360828889910     
   5.48840376266724        5.03532010106448        8.44429587916114     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.2171379655454     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.25870366630462       0.865866172130091      -0.109508137732293     
  0.698072044075530       -1.91462947295729        1.10954987281352     
 -0.246177337225880       8.614510785282242E-002 -0.196841880285555     
   1.00344943073094       0.256405074388711      -0.556744156856626     
  0.569157457004656        1.53392885840862      -0.209455336378404     
 -0.766537434766589      -0.828656317903205      -3.487386098804885E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.20494196425820        3.85740386258732      -0.250568452344941     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.97162001388218      -0.952877533415006       0.879377036420732     
**************************************************
     Configuration num.    587
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.19565619410759        6.54686696342775        8.34378908791526     
   8.09333556262648        6.07125036814955        8.89384334947405     
   7.09928677460480        6.30219281744253        7.29568308668996     
   6.36140655678270        6.81147249156508        8.86916448435793     
   8.27822882382130        8.51139663025871        8.39840294782566     
   5.53558937093487        4.84883999364006        8.07097589276676     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3129590310475     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.98769648108268      -0.859010264444490      -0.276067974182705     
  -1.80134050168067       0.410504108071185      -0.821946815434825     
  0.319266666778003       0.696575869551791      -0.179853032320505     
  -1.73698153416929        1.18692144400317        1.33838019567836     
 -0.276290113991468      -0.406526443044994      -0.137562400096242     
 -0.493092584694397       -1.02810706110866       7.762858354278303E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.136376695783157       0.547286605657037      -0.194639272837927     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.505123110443656       0.343632520481482       -1.94486300943128     
**************************************************
     Configuration num.    588
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.02801273183050        6.67868473845120        8.31869481109853     
   7.53276942096184        5.91005344030329        9.01459361585477     
   7.12868561506745        6.46703155086216        7.27670542801006     
   6.07722077710464        7.11640220056202        8.55250855356691     
   8.28711185738112        8.49161724042424        8.45893416365650     
   5.65249611166920        4.79785025703904        8.03712950834982     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5040341424096     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.14145037420356       -1.07571312423133        1.02392639429171     
 -0.665141966296320        1.85518044844573      -0.936135755929248     
  0.564479897086479       0.236070318726749      -0.579025524734547     
 -5.329429128546548E-002  0.407877395854847       0.572952443015317     
 -0.259411364500292      -0.495514514275542       2.691335638728053E-002
 -0.727578849191980      -0.927965091740709      -0.107986776637260     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -2.376776687702324E-002 -0.689512709953368      -0.452910646892467     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.10254033892396        1.22260836046257      -0.822431433552325     
**************************************************
     Configuration num.    589
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07989434940680        6.64191405480148        8.35796569847242     
   7.46521639618123        5.77851766567802        8.92777175722340     
   7.09098904839167        6.53575147134395        7.26701993133088     
   6.08578710300768        7.06220549971851        8.67926933139573     
   8.30230614290996        8.51305319355813        8.46197429786504     
   5.62790627958438        4.79877321136792        8.01822490862912     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3983532047134     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.45025607999510       0.561425179631939      -0.491153763801121     
  0.522244372997553        1.07376454058939       5.218055339578731E-002
  0.538699011103824       0.239176940895471       0.390368239106680     
   1.42927687150057      -0.132005631952155       6.836008730419026E-002
 -0.253431041130162      -0.766341198398293       0.159486179196517     
 -0.783821003460593      -0.974373235432540      -0.178756566364888     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.776375363424071      -0.872152489589515      -0.829369449135794     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.916337960049420       0.513647266611823       0.375886579514941     
**************************************************
     Configuration num.    590
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.05120296154575        6.62267524795065        8.44770012199009     
   7.58190406800183        5.97279218523022        9.17453633941868     
   7.08903694050546        6.34152129701728        7.30442892622044     
   6.18304304628099        7.17121799190549        8.93122726507214     
   8.31598702148722        8.46704573591112        8.50970652105764     
   5.60600713282041        4.84207022975304        7.89472491703455     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3278612978383     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.465708795113718       0.234605686525336      -0.994719289760295     
 -3.363484323091159E-002  0.469272935284682      -0.697066156358903     
  0.248837707286085        1.27756362697740        2.59952824027432     
   1.02589833505520      -0.710794915988787       -1.10932951504834     
 -6.011628066281430E-002 -0.412457782703641       6.870087532277318E-002
 -0.712534575316261      -0.857415392603496       0.133957182401139     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.354678586943293      -0.532139225840353       -4.31254579981647     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.47665157955460      -0.935421380099174       0.528734217115736     
**************************************************
     Configuration num.    591
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.15045598093921        6.54368032098072        8.34080615406421     
   7.32543249389922        6.43261190933550        9.41256425402742     
   7.67087560476656        6.04504990190816        7.57728437269706     
   6.28523135667202        7.13821546479699        8.06702850650518     
   8.26585517249907        8.35049542188234        8.28869689367798     
   5.58633405084127        4.97435322260089        8.18184600581953     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4296633064664     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.33354477315393        1.55935048818058       0.943082880718295     
  2.160493842056960E-002 -0.429624031578534      -0.441115812235748     
  0.821437464184813      -0.550431526556460      -0.615516655383983     
  0.330223310973892      -0.123923059756913       2.433952016972090E-002
  0.940504270400664       0.828862101474349      -2.210062762432753E-002
 -0.781838518987566       -1.28775983453062       0.109912175991850     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.80696658062707        3.16596604100699      -0.601254438213653     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.45757484648122       0.140919176892746      -0.568344488271175     
**************************************************
     Configuration num.    592
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.12752103474522        6.56620248775014        8.30147284314339     
   7.27371161507019        6.41788193663928        9.38986396775617     
   7.64179352832816        5.92632742608965        7.55799403569616     
   6.24172085201041        7.11401049218366        8.08040778049267     
   8.29802632955279        8.30223150379689        8.28202714596457     
   5.57245223512744        5.02832775807602        8.20426241658893     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3231870915579     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.588299442805444      -7.914600056404499E-002  0.800488141399824     
  8.612899205424455E-002 -0.240248400083398      -0.877765142694622     
 -0.134593080764594       0.878602528520011       0.577862528111493     
 -2.914722539991918E-002  0.525999847070206      -0.501428529105333     
  0.844356007788712       0.713838019489608      -0.108569865494275     
  -1.35586116344642       -1.80033011073884       0.110210055032273     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.41843335515820        3.15856395715454       -1.75075232154694     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.28806322218148      -0.799742550984042       0.287079953420710     
**************************************************
     Configuration num.    593
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.12641210054539        6.56881575255610        8.30119678166046     
   7.20156904647813        6.37880822743189        9.32351154604167     
   7.61795036594663        5.95446602984670        7.60861967074825     
   6.23835017924165        7.09519277568672        8.03771104293831     
   8.31877738424464        8.29111443054234        8.27773668694444     
   5.56048431923629        5.04107714854654        8.21359014599864     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3038601750200     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.664939786495979        1.42870081152486      -0.218188670467972     
  0.473748872526511      -0.314149646088881        1.49463978896158     
  0.893855390568952      -0.354086742363824      -0.880082811114561     
  6.015213995089368E-002  0.657796719753833      -0.443845631480405     
  0.719143243343225       0.520193050402413      -1.449733129597654E-002
  -1.48206935815278       -1.93851875250601       6.028534832645706E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.90251371258647        3.79541640614131        1.47916532851557     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.63476006521457      -8.504851946676184E-002 -3.567953971446189E-002
**************************************************
     Configuration num.    594
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.09544690164557        6.59823264334703        8.28654010856502     
   7.05118317348211        6.30447209734501        9.38502831083359     
   7.59339532888293        5.98274418068285        7.48074328714215     
   6.19440301664039        7.11921612439337        7.89779427529605     
   8.39775627683332        8.28821947862255        8.27925018420251     
   5.51051812576951        5.03587060316969        8.23449704926855     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.2995767599098     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.493921409620830       4.166509156013510E-002 -0.252165544671259     
  0.708426042662956       0.686119601782468       -1.63367549164185     
 -0.158163073747022       0.779846053296722        1.37139110788942     
   1.10096416142860       0.143935668052504       0.485975254118414     
  0.267280222424061       9.594137866916021E-002  9.655341430657625E-002
  -1.42342993597526       -1.74767826392367      -6.681363892517300E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.01052358139441        1.79292880135135       -3.39935857652750     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.85070897486916       0.148212372504612       0.506035417562282     
**************************************************
     Configuration num.    595
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.80266981987901        6.76457716499141        8.38156970420321     
   7.13149624769972        6.47598799163124        9.43487062857664     
   7.25149737939396        6.32919951743615        7.40923157524938     
   5.93031437529426        7.51815531740400        8.56216611801591     
   8.39261731691778        8.53354689536834        8.28366698240119     
   5.65932803254290        4.65659978751208        8.14350061552644     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.2031260930712     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.931984308057204E-003  0.350753634524174       0.848445336169171     
  0.118064713856443      -5.144534364527341E-002  -1.80495198751914     
 -0.968139943145718        1.21470114109147        1.97467263739784     
   1.36560926689452       -1.49977205694166       -1.31326829905158     
 -0.306414934746360      -0.210109384232612       0.107408393893838     
 -0.216141989281562       0.195286508127823       0.186663284943804     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.09582814058022       -2.47862951440071       -4.33844899059920     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.13862077281134       -1.41244431068327        1.28246330519483     
**************************************************
     Configuration num.    596
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.80263132900150        6.75695895690955        8.42641904451231     
   7.11492761429926        6.53306622040515        9.31259506049168     
   7.22073211352503        6.60827385410256        7.52337433832268     
   5.94493471984271        7.33116992239709        8.43390964294488     
   8.38230543440084        8.53639582760445        8.26978300342565     
   5.67242114593149        4.64370941409951        8.15373137513537     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.0925348980686     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.86273386299046        1.01593401973235       -2.63902276934707     
   2.40560383036285       -1.81259857174225        4.90485462109498     
   1.47507989755503       -1.05880015489502       -2.50397466120956     
  -1.89875699442469        1.26347939547239      -0.169522326614994     
 -0.231258063973936       7.897369262493623E-002  0.228682772081259     
  0.109585897861912       0.511205564086009       0.176400213330605     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.83318487345944       3.497247995574872E-002   5.39526800342146     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.36979006635499      -0.730534140599287       0.731399759210220     
**************************************************
     Configuration num.    597
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.76615163271877        6.77870263892565        8.41540788122320     
   7.22551177017602        6.48955620611979        9.46757463443010     
   7.37180635151867        6.69734076530421        7.41339417429654     
   5.74320445547253        7.28316746686690        8.25113355096994     
   8.36992175818551        8.53769322477997        8.27019344054644     
   5.69209259027790        4.63525249054107        8.16870990731064     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.0768212809430     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.726107170952896      -0.468106597464833      -0.971997261283339     
  -1.21029003861717       0.650668464779908       -2.53305634004015     
  -1.34102030947665      -0.573417155614744        2.34893300111333     
   1.75523698091144      -0.560589932427177       0.787878285974042     
 -7.646441537524223E-002  0.499823054974908       0.261464023557366     
  0.144663763133655       0.452598426828730       0.105425840917296     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.58580159956731      -0.691786180807958       -5.34661712587273     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.742899579997693        1.07182638264134      -0.220839890038025     
**************************************************
     Configuration num.    598
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.71629286433097        6.80947969539832        8.29977749843767     
   7.15552276033271        6.67521416844241        9.29155899481474     
   7.35311561241693        6.49058398292290        7.52779703915534     
   5.83114647826127        7.30638274583232        8.49397611800894     
   8.36951273780043        8.56314269866257        8.30674963102469     
   5.70945551711871        4.59919707070147        8.15599223968772     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.1877707233796     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.16183789234693       -1.26549827879962        2.42273419301725     
  0.146614497430283      -0.651669945083208      -0.197179593315831     
 -0.165172430375231      -9.456522032726686E-002  -1.29461289366546     
  -1.93929644626632        1.22829924969203       -1.06916659024832     
 -0.294154822289705       0.194891242273888      -3.879806108111837E-003
  8.928329871763899E-002  0.588478795374649       0.142621010260382     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.540406191739586      -0.470065017035570      -5.563709819614204E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.59486899984610      -0.386489382951089      -0.110756532406575     
**************************************************
     Configuration num.    599
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.84267469768460        6.71042023042863        8.53801505081260     
   7.13108590064134        6.25783213887864        9.45512806570057     
   7.41696861460950        6.61015293110233        7.72826897463004     
   5.83867663934248        7.12902961348146        8.66516551865955     
   8.33948702034445        8.50212816830710        8.36089056454806     
   5.69269221499502        4.73397974126952        7.97584892378180     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.2318457617234     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.62968623180404       8.741259714772406E-003   2.57439938569578     
  0.824419191505813      -0.266088113143514       0.701753658072718     
   1.31065893609905      -0.699381980979914       -3.11575572490171     
  0.557337538096455       0.543986797573591      -0.763402536252468     
 -4.529179175450132E-002  0.426989460806329       0.491143138413466     
 -1.772886338096935E-002 -1.423787796288314E-002  0.110014854858604     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.107299026404372       0.848357584324663        2.09672201784488     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.362869345582251       0.299707142580088      -0.196296038376383     
**************************************************
     Configuration num.    600
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.86465979758975        6.68821147940315        8.50915513031356     
   7.20420651391985        6.35137283366431        9.49438408423125     
   7.20604483798440        6.35462214686526        7.52645024084698     
   6.15712968079135        7.35218149248824        8.84641039011536     
   8.23622433881463        8.49470030605986        8.32072612795935     
   5.77322021485425        4.74375617599020        8.02420984688796     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.0830778299687     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.07354604414195       -1.30941774483352       0.141138669870942     
   1.05971936249045      -0.733243754971239      -0.677632774715353     
 -6.334175461620162E-002  0.770928925488212       0.768576765395450     
  -2.54383410193378        1.57090386873894      -0.787186563185312     
  0.216664856071926       0.216117332231138       0.239923861337963     
 -0.742420165254335      -0.514128481988186       0.317112622534349     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.53805910170749        1.97342571727518       -2.32606841614331     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.229174961765963      -0.684457228952285       0.521323942445740     
**************************************************
     Configuration num.    601
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.71607584110700        6.88788627717610        8.27975458669234     
   6.56073916260703        6.79190670145348        9.39087257150399     
   7.26158378582608        6.33765840694661        7.56755631332490     
   5.92295484865704        7.50832205994486        7.92810102807569     
   8.63992555403835        8.06583812258831        8.05640962995946     
   5.48942286131022        5.05591663938072        8.44923134407839     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.1047642625476     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.786903025624484      -0.101411814738630        1.93126847729890     
   1.54531916721992       0.173723794216659       -1.18687976931264     
  0.478085131105428      -0.709984186278071      -7.300806742902388E-002
 -0.328294824048954       0.780599878665046      -0.773840823690737     
  0.175452434875739       0.773787214534976       0.200067173215413     
  -1.08373887829914      -0.917379836555250      -9.705668617933602E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.42919831013944        2.80936660508726       -1.54685948114102     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.42699541292805       8.801623792367813E-002   1.17136704994613     
**************************************************
     Configuration num.    602
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.75352935134145        6.83285535743884        8.27861104978288     
   7.19233296066658        7.01597330935662        9.22886632319483     
   7.34779040285327        6.16747861480911        7.75015298831338     
   5.81698843980977        7.24851900471400        8.04858591319983     
   8.65617235701513        8.12085683622591        7.92071859541495     
   5.40871448582492        5.03696610319948        8.57337213143392     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.1526543365860     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.613521363495653      -0.627485960877263        1.32983023111393     
 -0.455041189473543      -0.186471923539718        1.14494760146372     
  0.403435029750674      -0.842765559234917       -1.50495512453026     
 -0.545766244328160        1.19053511910564      -0.994045237126023     
  0.286421729198949       0.821088173119218      -0.379781911500872     
 -0.303861226397403      -0.353577075065990       0.402025579929811     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.00558981263468        2.11743301953291        1.60179385314131     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.279009414190813      -0.376544447215272      -0.656180871877957     
**************************************************
     Configuration num.    603
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.80580353547082        6.62681562508683        8.04970865757304     
   7.63932428560807        6.30003336077180        8.80164183290997     
   6.87724901283454        6.42446621137019        6.96004268114453     
   6.15309364972348        7.47354237088139        8.28358958783299     
   8.66680840217155        8.32040951490563        7.62597961098668     
   5.35392052285936        4.92701177114342        9.02878411959372     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3496030937683     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.57636497453722      -0.338867634200868        1.20687224016247     
  -1.90324929883595       0.595820419185857       -1.71347295160808     
 -1.294158568239966E-002 -0.452674862885632       0.877620418234374     
  0.176637398395365      -0.350087468264130       0.305617354506227     
 -0.281496440868125      -0.108130256587066      -7.781763433581894E-002
  0.443823195350378       0.655584177200135      -0.596523655752172     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.01893011442074       -1.92709890037365       -3.04159173701183     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.486936798748371        1.43898077867778      -0.740615254141001     
**************************************************
     Configuration num.    604
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.65414793697661        6.67632593369352        7.94020438675821     
   7.54384791172289        6.12496084000502        7.95999239510507     
   5.86547479988254        6.70303954141887        7.25293139381268     
   6.48034434893364        7.09221257871313        8.95791215628022     
   8.53083931141315        8.24336170525464        7.46216282625831     
   5.60727136005376        5.01079578455670        9.21907455300700     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.1755129200026     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.295405820700126       0.480899954339880        3.83707350338983     
  0.779947037569519       -1.02158701952806      -0.740395978086956     
 -0.634511616029467       0.216843378364055       -1.42070011834910     
  0.176300082771726       0.532487504088826       -1.25011063383729     
 -0.421947334099829       7.702665863544635E-002 -0.190313395786492     
 -0.193310183809011      -0.284482913876548      -0.234467033959384     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  8.100717672621560E-002  0.901174071294623       -1.01009382974526     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.702315877623757      -1.583536205827240E-002  0.552222658312402     
**************************************************
     Configuration num.    605
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.62877625545290        6.68064575126051        7.92094119571331     
   7.65795035472050        6.10494629325166        7.75159252812177     
   5.72440918669362        6.77742309809639        7.28182954268767     
   6.49306109812083        7.19183843875438        8.81273560753837     
   8.55501213747216        8.24692617349793        7.48574960457394     
   5.59289963770371        4.99273691700465        9.22948785897734     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.0223358615528     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.62130481866363       -2.58498647977455      -0.660491021094930     
  -2.96898951130455        1.14109067588515       0.164934293424659     
   1.13061074831692      -0.156626189490155      -0.365668101816732     
  0.346627830686672        1.11481355605595        1.54296071858100     
 -0.207649178309204       0.290904705261189      -0.246940272704560     
  7.786884509641326E-002  0.195965521855614      -0.433256008220459     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.66752912961484      -0.347447619918162       0.507894299979632     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.36279400136940       0.959813361324858       0.275684047382132     
**************************************************
     Configuration num.    606
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.61827384791079        6.68913143065242        7.96067094614808     
   7.34247548466016        6.00299382595834        7.55116142559945     
   5.87932786360920        6.74294197437652        7.12903683436261     
   6.66234418964259        7.43741449903473        8.71602607091792     
   8.52066994230300        8.27014825278406        7.50618753204993     
   5.63006144536990        4.95740446897744        9.23366296876002     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.2074211622953     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.00588334499806       -1.49098814344746       -1.54306437827191     
  0.768082567616940      -2.063146003844846E-002   1.07301723124703     
 -8.592262693856467E-002  0.652287472483324       0.776380447806831     
  0.123058960871121      -0.116985367575221       0.643711593169028     
  1.469495083192437E-002  0.244045654066237      -0.382242760910085     
  0.188189629042725       0.730455855865226      -0.569043511632192     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  8.373389284505613E-004  -1.22540653840721       -1.59169342004859     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.734262930148171       0.196073197077452       9.226294547889675E-002
**************************************************
     Configuration num.    607
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.90600047415630        6.43755612723809        7.91575448738086     
   7.57330666849199        5.62063332650257        8.32662517885724     
   6.55859942244076        6.53981236946744        6.82056756664465     
   6.76318278503269        7.27319574943924        8.58413469165854     
   8.39453757546233        8.36225409580917        7.63599997787201     
   5.57317097854359        5.01396862655005        9.09071150134350     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.1244377930338     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.212884707762243      -0.846873461965985       6.290234795192204E-002
 -0.121367941494341        1.43788244163074       -1.30841721956249     
  0.460381475980938      -0.540608784874830        1.91651773906367     
 -0.628726062123069      -0.277519240455502       4.469879324324473E-002
  0.582918943769530       0.199096253183125      -0.409427937666670     
 -0.506422266464139       2.918518751483205E-002 -0.307063932586007     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.882578243335881       -1.37776956512456       -3.15817720081830     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.30089316938479       0.898893692887529       -1.58282929984552     
**************************************************
     Configuration num.    608
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.92898756155475        6.40731737194637        7.91772459941382     
   7.63585876101260        5.76577439610816        8.29420506360213     
   6.63236206665833        6.44061957307015        6.89755901143914     
   6.77514202787089        7.35133689643876        8.50145594192177     
   8.37758255790456        8.35097774015230        7.63900720681687     
   5.56979147305755        5.02498913444185        9.09026143949209     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.2067248135925     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.84446607834130        2.37013608444877        1.85615796907001     
   2.03842652291816       -1.17519548769954       0.324765316171055     
 -0.391090765493348      -0.369763964503960      -0.770639671628588     
 -0.572170265578743       -1.51169676727896      -0.358032454612947     
  0.866751366731566       0.486236341668627      -0.527337750991760     
 -9.905867239451974E-002  0.201668707710478      -0.524226875141044     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.37466401926342      -0.381649517232572      -0.339915000454647     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -7.726234140421330E-002 -0.771721619204027       0.445523251178111     
**************************************************
     Configuration num.    609
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.98874455732118        6.40080705790088        8.03557413091839     
   8.07369551384486        6.18524116256629        8.15867696135794     
   6.47711306008752        6.30801356789745        7.08655933661177     
   6.60085834213182        7.08439375836142        8.59136802565300     
   8.41810500747342        8.35066037681184        7.60478556762447     
   5.49985956708958        5.02582669388352        9.07242419388264     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.0562295918753     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.03942065119648       -3.63508193436789       -2.71008308135044     
  -1.17141671425629      -0.734068129227858       0.152576683747667     
  0.391578782727313      -0.185267394708598      -0.370951336008718     
  -2.10405691071144        4.10681029054667        3.63424301538596     
  0.242928171585133       0.467603845601578      -0.400778858431579     
  0.603070256083927      -1.839350275889459E-002 -0.303726372132804     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.54873576090067        3.24732936864588        1.52099644887833     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.50062954142766        1.97751189814724       -1.05656420208274     
**************************************************
     Configuration num.    610
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.01484556072920        6.37628776074304        8.02602566627650     
   8.00931364803772        6.12269220628441        8.26298408713856     
   6.45647748772994        6.39122319483839        7.06337135773651     
   6.42852189284904        7.25764990184138        8.61128388517041     
   8.46468998568214        8.37821503153547        7.59883854336785     
   5.46620896708323        4.99016978648017        9.07305662105425     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.0149760973197     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -4.87210734342024        3.68653320234716        1.05585264582946     
  0.772819670290528      -0.862720326279270       0.315351233269778     
   1.19227117433972      -0.692326329793293       0.266911109420927     
   2.06365032730934       -2.31511331621206      -0.891315747072430     
  0.146256579721964       0.115269453141504      -0.315753585950575     
  0.695508666013238       6.689468016178204E-002 -0.430593174583095     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.23372313085338       -1.90150773995944       -1.46093069120689     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.834268437963399      -0.792270531326477       0.853376032017021     
**************************************************
     Configuration num.    611
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.76645978231738        6.67879768915470        8.24877119412496     
   7.79856888726914        6.12186413964378        8.31268409927053     
   6.23682102155203        6.64452813464668        7.22014221780969     
   6.26030195701689        7.51280340162882        8.83157317661843     
   8.51409850515827        8.19952514964016        7.55845318636142     
   5.55160497960270        5.02341815795271        9.00186673686960     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.2542265878103     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.435960739960742      -0.872569948354257       -1.46848029513111     
  -2.50662620810043        1.37514935911473       0.407636023013053     
   1.30067866674475      -2.692522297568905E-002   1.45201461560653     
   1.40287041225388       -1.26491042613202      -0.125471512215261     
  0.239071072672633       0.594167924111487      -0.304296357630263     
 -2.630327604713628E-004  0.195221992197395       3.778881353643269E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.68086207370245       -1.49801434523338       -1.70234014603371     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.60888350308319      -0.803880301916003      -0.767862769031118     
**************************************************
     Configuration num.    612
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.70558834715541        6.67127761254714        8.07027531372467     
   7.49989936153825        5.74401980743988        8.12939006864160     
   5.98188073429204        6.91786652841907        7.27651536277001     
   6.73108030888584        7.29776867052865        9.03588023219623     
   8.69985471204802        8.04595197670177        7.48015847303084     
   5.39348031845227        5.20657826708066        9.13408510996833     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.1539176736317     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.03792338997436       -1.85309139169140        2.91669387583461     
  -2.12469574812448        2.83361503499543      -0.884260324323398     
  0.785402682841977      -0.192505102097734       0.144640283938809     
 -5.646381945209611E-002 -0.819924973132517       -1.92625554749909     
 -0.210899728429492       4.855691391461735E-002 -0.193864442431776     
 -0.431417635784383      -1.696792283229341E-002 -5.622100503098860E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.29950387279345       -3.25908458496768       -2.31880600658666     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.23923944554476      -0.463874935751550       -1.03461209958689     
**************************************************
     Configuration num.    613
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.79359532429687        6.59651165468299        8.13284729749832     
   7.43468665429074        5.58147965971042        7.88685736477036     
   6.27457734987812        6.81350696442040        7.18275435279843     
   6.81298442786722        7.35171013500349        8.94272770948264     
   8.69292908088855        8.00606829240270        7.51756214601447     
   5.34441024023860        5.28981198273579        9.11182223219423     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.2180415448606     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.853933235013130       -2.81275750558281       -1.05843387351209     
  -1.02289162740864        3.14327523846492        1.35799001497372     
 -6.979755888106050E-002  0.363251838790254       0.676518750993917     
  0.297111311666310       -1.01041457196213      -0.573288413078665     
  0.188566735470703       0.154262221429050      -0.272793287819956     
 -0.246582013859867       0.162473981732171      -0.126797328119674     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.234355326348145       -3.99909779332331       -1.80141368687124     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.66179216877884       -1.71367522723116       0.195417013110960     
**************************************************
     Configuration num.    614
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.81355443022251        6.46718942828271        8.05078484705919     
   7.31903782490104        5.59262833371985        7.64126180661950     
   6.61947857978311        7.24953614797203        7.44529327124211     
   7.16020521397821        6.95020008252902        9.06159249090116     
   8.74394731826903        7.95455155757052        7.42193012136656     
   5.23784949922933        5.38127698276510        9.22376395325967     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.0569104898082     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.83126020090957       -1.42740923235435        5.29896132303347     
 -7.010253803515340E-002  0.141386799151808       0.271821303414614     
  -2.06147564897937        2.22308949972262       -2.46136692513498     
 -0.404741075710520       -1.53313091255424       -1.98275166779655     
  0.519592080353145       0.197174101490441      -0.279374417892940     
  0.185792115432437       0.399755434352072      -0.846861142940564     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.539051583525928       0.208352694051166       -1.85675760857133     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.10473181225087       -2.37895416715106       0.709800020893075     
**************************************************
     Configuration num.    615
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.87123419886162        6.44681933154522        8.14090871452022     
   7.38882436964914        5.56284050476002        7.82886472597903     
   6.53756244890456        7.17949122220917        7.23097021546171     
   7.26004687878887        6.83216104978732        8.97279544777726     
   8.76581538991229        7.96484973619761        7.37957840337133     
   5.18901818224251        5.39631602790771        9.24535787266408     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.1206779249173     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.38060692091005       7.004462627844689E-002  -4.62540479193598     
  0.116596384323293      -0.590885585825069      -0.405552261376652     
  0.196916811847963       -1.95072112411485        2.63016567157865     
   1.04077660381137        1.88395698277365        3.31187304800005     
  0.373512890008918       7.556199124989729E-002 -0.191466354854011     
  0.653189353790109       0.512655083960310      -0.720461314378618     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.323308366690919       -1.02384640683957      -0.675948459803955     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.268678750710989        3.72439964221516        1.01537675704172     
**************************************************
     Configuration num.    616
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.85064928707671        6.46476081375710        8.25859582995828     
   6.97047038717123        5.84294664411869        7.35654873968582     
   6.73095553355078        7.52358891074896        8.17191519108571     
   7.63789274766234        6.41383247799991        8.98751829474084     
   8.52828756260313        7.92987884171273        6.89991814535929     
   5.42058291650804        5.40778761595365        9.64424653300007     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3353848097543     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.550974270474844      -0.883177584061823       0.737874097940679     
 -0.522310420507605       0.179219188772535       0.552645882510360     
  -1.57133388162973       0.659860588567413      -0.333753449474410     
  0.578721804997472      -0.770246589681777       0.247777666002163     
  0.339983800423654       0.100903460173269      -0.193045709202171     
  0.624857320560301       0.713173178282211       -1.00970507067560     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.172047613563522      -0.467581983858186       -1.77712929075756     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.43259303600690       0.102488978462802        1.34865006812806     
**************************************************
     Configuration num.    617
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.88131773612848        6.46840461034274        8.34592877050667     
   7.76331661442152        5.85060580339119        7.92525574369928     
   6.29191628669223        6.94165320156732        7.50685767717797     
   7.27075351290627        7.26397319775211        8.99506295087135     
   8.28370987545815        8.21554432164262        7.15852271228368     
   5.65589870822899        5.09754429633969        9.36356940838984     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5322794188671     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.731813834742783      -0.646457814739127       -1.36806598762727     
  -1.63804915181499       0.614764870233526       0.824925696691908     
  0.114532553104537      -0.934861941610791        1.05032873141706     
 -0.525692145384928      -0.570090683053099       0.547991432575333     
  0.624323180122759       0.680878729458587      -0.535337349306799     
  0.693771446111313       0.856562928970708      -0.521487257292817     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.99964424828621       -1.55553429086908       -1.18303585777651     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.680212017767422       0.222232274035973       0.218709937109439     
**************************************************
     Configuration num.    618
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.91685399585807        6.39681688481698        8.28401261165352     
   7.62914580324168        5.68902836689430        7.83772786332211     
   6.19106969877584        6.83515983022013        7.40674911015449     
   7.46030218558933        7.13883480101953        8.88639479509418     
   8.32478374802535        8.27378022713700        7.13349680688084     
   5.60663314987010        5.09683434873378        9.43464469730095     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3538718969291     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.73088735598219       0.273048984268053       -2.25489757803943     
 -0.316906508095688      -0.139973250510972       0.223382846237950     
   1.60492932970399       -1.04395473181687        2.60847802487660     
 -0.856779145167697      -0.262773173547151       0.425669450152920     
  0.389859571500537       0.311614706489204      -0.368026620782070     
  0.910189714146388       0.860627414895369      -0.633254040668750     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.74389532192205       -1.39316879924254       -2.72039496582931     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.194269790289594        1.35850888228724       -1.06441663369506     
**************************************************
     Configuration num.    619
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.98381411191261        6.61362475940376        8.64817137168281     
   7.52555978102137        6.01586020418794        7.78911614704598     
   6.03077277388883        7.17854760785716        8.62567619304004     
   7.48545417776978        6.71505301096658        9.58062102273537     
   8.39670646382714        8.24768347151145        7.03790830348266     
   5.53222643866169        5.02862616947948        9.24908532465301     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.2558524443843     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.832222658540181       -1.88054703658959       -1.88082939195289     
  -1.55165521333969        1.58276705274303        1.79643395740069     
   1.15230901652163       0.136641541976729      -0.971534613317134     
  0.797702335149731       0.105477209732124       0.658840322922873     
 -5.931484138866714E-002  2.386711647270717E-002  0.273221435548283     
  0.491986750340233       3.186589095014931E-002  0.125486098704935     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.58774948080873       -1.18259826046881       -1.66754261372308     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.672103671611251       -1.16155960034829        2.26513559377946     
**************************************************
     Configuration num.    620
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.01974918611335        6.61502691436703        8.68911500097686     
   7.43032803342969        6.15288937436951        7.89370969761096     
   6.01380312169549        7.12419311563112        8.67526613498814     
   7.37971456051064        6.67542325701017        9.67979304125107     
   8.37595727543963        8.27291594515236        7.03675096402977     
   5.55924327364913        4.99927624300634        9.21493280416352     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.1151655719909     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -4.62651788047329        1.28748660674793        2.07196978688969     
   1.34774980287283       -1.35102676462630       -2.36485098375537     
   1.63088984974755       0.200825562718661      -0.924939229634913     
   1.31628975814617       5.942691248943156E-002  0.785915487849176     
 -6.937333396404924E-002 -1.533146157618393E-002  0.325366343023192     
  0.399772337535888      -0.181306014292604       0.109178802094711     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.64075393410333       0.533113967913843        1.48502176125229     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.483602488911524       0.990022302488332       0.511479787901181     
**************************************************
     Configuration num.    621
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.98698347785904        6.63645943569022        8.70208841805472     
   7.45582737512043        6.17580493028743        7.78526868587702     
   6.20183733979265        7.34943463248732        8.53242574680933     
   7.49652474214211        6.44098939754073        9.71077722968200     
   8.35194098672584        8.26886410442870        7.04064934142369     
   5.56640676281379        4.99490578791507        9.22528055324474     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4053802029196     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.564555291538926       -2.69110332991055       0.235532027724325     
 -0.640173491032174       0.500740171701704        1.24148011364029     
  3.846422139030255E-002  0.469126352168967       0.191397070611436     
 -0.499552019114189        1.03518539440532       -1.62574349603594     
  0.119712184848156       0.178248752741608       0.152359627878583     
  0.415713476696139       0.507968944019416      -0.193253765467647     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.36904546346661      -0.969180461855604       -3.41111513040434     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.111825841076195       0.453876898559104       0.109529451932191     
**************************************************
     Configuration num.    622
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.94627556815310        6.47026447429453        8.51275778720724     
   6.57031174323816        7.13588923475650        7.89753667906959     
   7.09839441215630        6.99006193171880        9.53133987854727     
   7.74096118873007        5.77314460064115        8.43505421822837     
   8.43733822211923        8.03461412463527        7.02825020794585     
   5.47318251820455        5.29114113596845        9.31574565763282     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.2323190504874     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.791123770953709       -1.98251689550042        7.01652896854722     
  -2.13072270379626        2.33568212614794       -3.67876293985917     
  0.111944114236558      -0.375567742955414       -1.51497864547540     
  0.452148078350030      -0.592242594422254       -1.05862135647192     
  0.525020654509407       0.394083816046791      -0.215629871426319     
  0.248863996293878       0.220428400823544      -0.548234377427830     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.03398680676771        1.49603005156379       0.123559176442747     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.08566741950684       -1.98281584660672       0.766767016154583     
**************************************************
     Configuration num.    623
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.04872378225515        6.43433506453455        8.77371885243388     
   6.86856366933904        7.20898146936398        8.09520508142355     
   7.08636476910788        6.61461331808992        9.84430869929223     
   7.80706701391748        5.72769222132028        8.46140526560908     
   8.51854708857019        8.12537310977606        7.26541471553376     
   5.32745189550448        5.24198580681316        8.94473159807817     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5056141326033     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.10451264753588       -2.55284428980219        1.70631730907858     
 -0.852513287275007        1.02024466713842      -0.912966909538281     
  0.284445985791565       0.597340949194619       5.399887322118915E-002
 -5.584555580006844E-004 -0.225532688559073      -0.263366777063401     
  0.756530541660369       0.598885253346551      -0.343138055285354     
  0.919378245760251       0.562145629928312      -0.241458615925657     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.683377421574405       0.845547097958865       0.597151406367538     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.425801486474009      -0.712643374281423      -8.643151298145034E-002
**************************************************
     Configuration num.    624
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.02586668521896        6.41766033364844        8.73065849329681     
   6.77867476911837        7.33970009400342        8.04926689748797     
   7.09314236294542        6.86003143270908        9.77259590656907     
   7.79904171418131        5.68453154275760        8.41783897231700     
   8.52509308146649        8.08163259438706        7.29740137390489     
   5.33636147508045        5.26319937132594        8.94097526671598     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4178887427183     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.76110761911442        1.24356540606014       0.496033766002986     
  0.205762822978633       -2.31319631270204       0.726102295474853     
  0.362826507005648      -0.833019061718364      -0.879624014553528     
 -0.584766869258687       0.657096304292869       0.121007282554477     
  0.894238117393764       0.731596210505362      -0.417421707316278     
  0.885961274080867       0.514124807639182      -4.578617835663473E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.965489573261680       -2.59285747855880       -1.29900268693315     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.10816359660692      -0.392749441511488      -0.615680218425485     
**************************************************
     Configuration num.    625
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.02569591358095        6.39302248023666        8.69106554929625     
   6.36374798989376        6.90627157492632        7.91509533603242     
   7.23287164266518        6.98151781344219        9.58645466666042     
   7.76942101482260        5.67808067377307        8.22485007062241     
   8.52745199831577        8.04886444551214        7.37430832995149     
   5.35985384683115        5.33125661503950        8.92091698241978     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3456933391089     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.75244427638647      -3.327336069790756E-002  -2.78524227170056     
   2.08827424316048      -3.293390186486474E-002   1.04436651122178     
  5.490317048981081E-002 -0.369932148086272      -2.750297805077171E-002
 -0.823762011252487       0.927621652256286       0.916702233315790     
  0.592578441292592       0.441528755966142      -0.187145095516282     
 -0.158404414057624      -0.932462285551206        1.03751885961981     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.14131934364300       0.334395284468589       -1.24025911295906     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.58726420223308       -1.40549745655722       -1.84189777611500     
**************************************************
     Configuration num.    626
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.03707618332934        6.31920742200656        8.57876782404461     
   6.47931006594252        6.78904344569374        7.88011181837518     
   7.16204813269939        6.87035068227035        9.50761940845191     
   7.77906745237071        5.70871746079628        8.19522203951625     
   8.52229925621288        8.07010925915164        7.39925759035297     
   5.35654909786583        5.35175348996078        8.94615101818260     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3848950700733     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.46187668821974       0.218981256575286        2.28651898099950     
 -0.701563738965920        2.08060182832374       -2.25093263558239     
  0.382393652715278      -9.618101765125567E-002 -0.141207136849759     
   1.37477319654378       -1.52280539200390      -0.367145778541888     
  0.562963161919496       0.422765219437715      -0.186620292629386     
 -0.152610280793983       -1.10358332512922       0.660309466427725     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.93571984432651        2.91678630941662        1.32889924008717     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.142507367902885       -1.70616001857736      -0.369744928120409     
**************************************************
     Configuration num.    627
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07184564647814        6.37735929086263        8.62730510080554     
   6.62422954530148        7.08490843556019        7.92853405191195     
   7.56778284712004        6.77967032086011        9.66857707990186     
   7.84466225675251        5.61051350908153        8.23820621123964     
   8.41806983041905        8.18299655359814        7.01786962126694     
   5.39685267771252        5.21011251805244        9.28974039585731     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3521770157740     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.71727152475496       -1.13611947451219        2.56639317270313     
  3.521020004183475E-002 -0.184984294209348       0.230195718560731     
  -1.63562879674947      -0.585881335094394       -2.52306241614941     
  -1.62421605723735        1.06349014917546       0.162292128063347     
  0.283186369789197       0.161429234084012      -8.313389355029485E-002
   1.22467633805330       0.682164425006287      -0.352931469907297     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.87300052279491       -1.96676551585567       -3.19633231761316     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.326991871997226      -0.624586888127379      -0.659996473293139     
**************************************************
     Configuration num.    628
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.47440616008503        6.79588634481368        8.35514636996020     
   5.56471515818723        7.39420042451098        8.28799328963610     
   7.37292154677968        7.02588052824260        9.00958339846417     
   6.88963388144462        6.53514453591939        7.42133917771835     
   8.69222225088131        7.85478840632566        7.07752987949961     
   5.51206245112257        5.27128182194016        9.41675271675443     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4656184144414     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.107551436969633      -0.530168609551604        2.61516494038637     
  0.483233630534244       0.614950373468461       0.208613755951045     
  -1.56931258980885       7.546278246843370E-002 -0.409743166012749     
  0.113634865241388       -1.22507358398190       -1.26569842129548     
  0.394815341810172       0.409850902017551      -0.308245361406028     
  0.687463732120647       0.652463865485030      -0.841153452858818     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.88496064404824      -0.328390500028941      -0.128984548631479     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.700280263693734        1.23779232517010      -0.840098056230524     
**************************************************
     Configuration num.    629
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.45922392656257        6.66273697093486        8.29994964245777     
   5.72046628455718        7.52051205768478        8.53722230086197     
   7.50878304128771        6.93569320731988        8.67230644139457     
   6.51426899667816        6.45534842295525        7.25116386144041     
   8.56314667510606        8.07768685829490        7.02205730183552     
   5.65336860254738        5.09718805594384        9.51277581709351     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4569827255179     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.111686747882188        1.58583779883668        2.57665095964244     
  0.998016109381240       -1.36926924832734      -0.337302289558205     
  -1.41497474590073      -0.823737613411242      -0.152745905132053     
 -0.277302758476576      -0.907241337316262      -0.636160359985463     
  0.145931968740148       0.283167357312883      -0.211502174450438     
  0.658731448458872        1.23016566380999       -1.23843562216837     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.69921876914417       -2.94169725201609       -1.12703083198241     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.311307491352522        1.36831325379440       0.586827006063863     
**************************************************
     Configuration num.    630
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.52500828995438        6.50838917217477        8.20402050324411     
   5.71708138964796        7.03610801731567        7.59923193543366     
   7.27341790895209        7.22078970192435        8.91080565551994     
   7.16935219223606        5.72528779264548        7.69553895763550     
   8.45798704509551        7.98666108054891        7.04343641668427     
   5.70101164739905        5.31914706752421        9.54548388968782     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3869419644543     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.09071568358017       0.511246205620132        1.95547021151315     
   1.06783402021694      -0.717839194442955       0.841325493407398     
  -2.38657691454194       -1.82499570957886       -2.18640296620275     
 -0.900442531139466        1.27761016336692       0.210116928140623     
  0.428786427812275       0.415126624205940      -0.462853191420271     
 -0.300004547021656       0.337427346535671      -0.357239980543196     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.41037083609091       -2.70765373574536       -2.38528831458723     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.485370778987719       -1.38943799425465       -2.53499644398150     
**************************************************
     Configuration num.    631
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.67652956871735        6.70652192073616        8.46681312624012     
   5.82056162497509        6.70692120684771        7.84087982640809     
   7.07430862991706        7.48681535170794        9.03215591193749     
   7.19046901222235        5.69819178087987        8.34058644728475     
   8.53269112176738        7.31366991820305        6.36103593297646     
   5.58127935285963        5.93265099534492        10.0535538765145     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4689923399726     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.258342967080635       -4.49069864211844       0.580701886735219     
 -0.420550919317734        1.01110988548058      -0.932072256350122     
  0.878866231722878        1.38791021812388       0.111516228531754     
  0.104308150537128        1.93000204396142      -2.122894784610450E-002
 -0.222826686661910       6.497673265881256E-003  0.193414925096396     
 -8.083130892047194E-002  0.155973871840773       6.591623162245819E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -5.135432949367164E-002  -1.44975928381070      -3.144385757030910E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.455894633680799       0.169010864507804        1.05959634156561     
**************************************************
     Configuration num.    632
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.76559434343024        6.54093709951739        8.54237761781935     
   6.27052693483383        6.33523964579457        7.47284040317948     
   6.97591645316763        7.60569664915518        8.46008006464825     
   7.69347628224521        5.87389573392585        8.68766617344665     
   8.56292092035506        7.07408772613280        6.60799229713391     
   5.44856180377205        6.23485491813862        9.83117939611043     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6812414027884     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.506553586947518       -1.26946319600435       -2.43730200879565     
  0.999057996178319      -4.619392543462120E-002   2.36342424347642     
  0.242313729003366       6.810520723051298E-002  0.658072033230270     
  -1.54658957839127        1.07131106131963       4.202206856017699E-003
  0.601865589575030       0.176171678052558      -0.625722264607000     
  0.210105786944029      -9.263382367499240E-004  3.824065607817051E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.38155658301712       -1.02681552061563       -1.59225987820785     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.22768396855248      -0.121937619276896       -1.99307131716031     
**************************************************
     Configuration num.    633
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.72213238494917        6.52547079807371        8.49214178647090     
   6.37213348129711        6.42113616096696        7.55872883430965     
   6.91895439136138        7.59316125213975        8.58363648490066     
   7.63377050335333        6.05444306949801        8.65408265712322     
   8.59338862791670        7.08333506917556        6.64536022706454     
   5.43409289648178        6.20936185217968        9.79594946762252     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6604113415599     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.286873861318584        2.49912345774603        3.14829753168397     
  -1.72731470275888       -1.05914890088305       -3.30662771398958     
  2.485290881774568E-002  0.171425988703938       0.213010639474380     
   1.37284418992271       -1.44750403900996       0.634171356590403     
  0.590821383342683       0.189388522514442      -0.596323859021888     
  2.628377496889147E-002 -0.352800885132041      -9.112991612689675E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.27336604726100       0.532729717570775        3.42814143950378     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.105855163313684      -2.896088597270244E-002  0.744301824178107     
**************************************************
     Configuration num.    634
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.48525276105224        6.27684754642014        8.17374574601747     
   5.90277302691016        6.00491233284689        7.31325784892636     
   6.79265747168672        7.29847414633462        8.04306815700834     
   7.52937471146871        5.93064518058095        8.44821625102445     
   8.88691652606942        7.06862500747000        6.89178276700797     
   5.28005448188375        6.37893441759827        9.74132937034994     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5354810928382     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.858127924380723        1.10291202018357        1.96974440321340     
 -0.132063640670339      -0.913562591425185      -0.267146553223410     
 -0.440538189757131       0.983362114598455      -4.549522110563041E-002
  -1.44891224640974      -0.889554584261727      -0.283925781201055     
  0.461744473125125       7.889821969177792E-002 -0.346952504106669     
  0.700753176907793      -0.364790303465048       -1.02819260368914     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.56829740687468       0.902404720216579       -1.38122772076932     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.484008493771690      -0.232423781269752       0.294750573939014     
**************************************************
     Configuration num.    635
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.72641955123540        6.47538618983746        8.55789191954079     
   7.03884541057838        7.62784793935879        8.22179881717890     
   7.57337256073894        5.90415471059674        9.21083652005523     
   6.44059110402141        5.88287481304826        7.71526242973861     
   8.97567448559167        7.06324216306162        6.79936936968453     
   5.03952753489331        6.30175203323023        9.58992570789765     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4173489559432     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.74039746107365        1.29805542349180        1.52374522252377     
 -0.919063456622657       -3.02847787271883        1.14102684731468     
  -1.98957212418707        1.60315036401985       -1.48454851019672     
  9.171884975032753E-002 -0.262152135759145      -0.750424523699778     
  0.102870351014803       2.537868221529803E-002 -8.309719232433195E-002
  0.973699352422137       0.363480754675674      -0.348917301347146     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.44247421702619       -4.49884123156262       -1.29627199018791     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -8.418893809793898E-002   2.41366578929579      -0.192669411602043     
**************************************************
     Configuration num.    636
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.70056747625527        6.48362558519144        8.55002803122487     
   6.80699146595227        7.38981062856217        8.16716534559408     
   7.64800033922117        6.21913089486706        9.11576029146811     
   6.78187312787502        5.68896777970589        7.70117459578046     
   8.89459382222070        6.96198277575407        6.82511234547697     
   5.11379189779485        6.41011776138367        9.58070730731613     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5840865961084     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.915352977235656       -5.80205411679208       0.933789248362970     
  7.526689459073821E-002   4.19297549557250       -1.64582455187231     
  -1.25229585568136       0.455037159649443       0.169168077808634     
 -0.936558609304367        1.26378760956438        1.24566132587112     
  0.367258490219319       3.016745198128715E-002 -0.250389814560388     
  0.831533507727676      -0.140348828259029      -0.453345570692613     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.97473752932308        1.92409858551855      -0.792501089543091     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.15528472142629       -2.39963368192031       0.288459047794115     
**************************************************
     Configuration num.    637
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.73755395978134        6.39073882862983        8.58550057566447     
   6.88518889615853        7.32560207487077        8.28720863962460     
   7.48382771571867        6.23027083309085        9.49260884019086     
   7.00255301007750        5.78440917060262        7.72523178952628     
   8.89208596069764        6.92585579475850        6.76060350248190     
   5.09237064978272        6.47412798235257        9.58911630429645     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3698130334842     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.10645050511429       -2.74471398738007        4.48765100492327     
  0.292103044821619        4.26224376115756       -1.23051474695565     
  -1.24003703304189      -9.216061045063404E-003  -1.97856672498987     
 -0.853529964599453      -0.994106873608304      -0.157255613371750     
  0.275984976983502      -5.657978075217457E-003 -0.195114503280443     
  0.418623025185831      -0.511076662433876      -0.927714260419141     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.44598994270629        3.61302859061736       -2.18417317828653     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.07840683628811      -0.845579868313407      -0.482580885221884     
**************************************************
     Configuration num.    638
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.49276840309117        6.46685655543456        8.17847413808763     
   7.11033595826617        7.37888356713609        8.26440406357143     
   7.04880747746511        5.62698118545510        8.40558241033713     
   5.74356469370356        6.13903422377851        7.28648835173011     
   9.10496678957989        7.03892475030084        7.18958862587899     
   5.08671357626576        6.35180450081614        9.42906520264209     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4287761111914     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.76269716606257      -8.395433520510677E-002  -1.60150794787864     
 -0.698839127792646      -0.126599006015640      -0.444730352536089     
   1.49890980485365       -1.71682436429659       0.488194245718171     
   2.48232113841009        1.51666940120924        1.16285449371286     
  0.453648914714507       7.710680389454078E-002 -0.240796041374882     
  2.606838782914801E-002  0.333710460442242       0.635932510229019     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.589723706672905       0.211808271112928      -0.402144869686990     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.25635204193745       -1.28895074774303       -2.14987538651903     
**************************************************
     Configuration num.    639
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.57067682242198        6.38508508735600        8.36424177868779     
   6.83772809817292        7.42848335652090        8.34379954204478     
   7.41947859810330        6.08886342775272        8.79323722003915     
   6.35879507869375        6.03469042171364        7.31783907939661     
   8.97883108288591        7.05037749586960        7.02508143913336     
   5.12609671022435        6.33360317019785        9.48846257699458     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6023705298978     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.20044666720225        2.05186953464675       -2.18290644536428     
 -0.422948773476965       0.852584921427027      -0.584085095842090     
   3.18601463980489       -2.56335915636584        1.88045297169695     
  8.991463591797182E-002  2.560965288939530E-002   1.17152613808730     
  0.431705863707507       8.175244774589620E-002 -0.268992239753552     
 -8.611061726915326E-002 -0.448113401559224      -1.722397920486603E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.09978887957038        1.02433286911295      -0.545321262669424     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.02865618165956       -1.60926282850083       0.570320727166616     
**************************************************
     Configuration num.    640
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.28041664342929        7.04530407506476        8.24187575177017     
   5.74554066986281        7.90739144037548        7.91662940912357     
   7.25439893847780        7.19213536217939        8.82958217180832     
   6.56236263444261        6.25302038095265        7.31703638473556     
   8.96504102361798        6.87441649087680        7.02107545855076     
   5.32738609554203        6.13353336837795        9.56706371106904     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4829732044677     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.46113329472471       -3.54766606944498      -0.195884931673995     
 -0.484573400658541       0.822407089853902      -0.149451520623424     
  -1.24829331916640       0.304021025335532       -1.40716401777935     
 -0.798574061584416        2.18679055394544        2.49258579809219     
  0.477799401338595       2.481779314576773E-002 -0.305722506361797     
 -0.407013783499331       0.210205780971475      -0.434767932928440     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.113951225317227       -1.61302385426793       -3.48084800226187     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.290589930066496       -1.70898052279824      -0.867014886779622     
**************************************************
     Configuration num.    641
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.24792259436837        6.56966466241048        8.06383907379437     
   6.15772166688411        7.62963450222165        7.79067294103268     
   7.38169327744431        6.27730258975462        8.04224492300412     
   5.67247779353839        6.07722715210017        7.23365101485211     
   9.04383062072864        6.88199275091076        7.07559327719770     
   5.28925637313929        6.40288864597648        9.65720038709119     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8007691502053     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.102071905755992      -0.103715469810052      -0.670323186449629     
  0.310572168035644       0.111382433314423       0.370551540951857     
  -1.54910259511242       0.331572565714389       0.443026410714265     
  0.294638083184280      -0.234444787526643       0.801098124537661     
  0.595624688498811       4.125213035835813E-002 -0.296253748765273     
  0.452484591367076      -0.147070389734714      -0.649148863406072     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.00282459026115      -0.374441739413424       -1.85151047249028     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.687752765375286      -0.103020683647078      -0.124076424188264     
**************************************************
     Configuration num.    642
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.21682312424188        6.42412326426323        8.01388636153082     
   6.21145050235299        7.47654274829242        7.60707268315722     
   7.10419098249363        5.86398338915822        8.23337922526859     
   5.66790316869555        5.95546653282326        7.15245030898852     
   8.95180305905492        7.04273744004217        7.10881488110268     
   5.41114262064110        6.34968386755938        9.64713569547632     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5763078413936     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.42348985355934       0.540996685532768       -1.19148719080631     
  0.960405541367645      -0.718603418504701        1.18635017383784     
  0.926372843963494       0.531223583383389      -0.525281279614144     
 -0.223452011507759      -0.527035532740538        1.01147413152284     
  0.483288123387700       9.693722214483273E-002 -0.284445103209968     
 -0.722485187443543       7.912519303124432E-002 -0.196922313446365     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.23698906152084       -1.23336798084923       -1.86991172251146     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.876406184616019       0.839192657767190       -1.47000456562277     
**************************************************
     Configuration num.    643
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.18448012100793        6.42540218965905        8.00181391671271     
   6.19831600461270        7.49590529029624        7.61238182829093     
   7.14204083195781        5.81797010623750        8.06566626815603     
   5.66682784321269        6.03073904823230        7.12795226224944     
   8.93946420371929        7.02080399875717        7.10431063804523     
   5.43243845375350        6.36706969661395        9.67154538266725     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4757481405279     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.776510643217455       0.475071173924825      -0.595937551034665     
  0.980279087091368      -0.908582746895713        1.31216499909926     
 -0.722670389900033        1.53161147518405      -2.231660931799062E-002
  -1.22170538844352       -1.07789573713725       0.347351397214251     
  0.557869828560112       8.928663716121013E-002 -0.316730294004862     
 -0.369777281388217      -0.109042539428153      -0.725904443225544     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.25359552645039       -1.84309844031251       -2.06818793223075     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.13696619031977        1.04497947040147      -0.424265887932478     
**************************************************
     Configuration num.    644
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.12990547101234        6.42334367130417        7.94969897443399     
   6.27955228652912        7.56700711993254        7.81456946501333     
   7.18896585980530        6.14590422150377        7.88230991440575     
   5.44261201714567        6.09357139463062        7.16900721777087     
   8.94835904290532        6.98056321471537        7.10014728915167     
   5.45016081677903        6.36892501229081        9.68829705571473     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6980085161329     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.077805530595698E-003   3.21892984272366       0.626596296692033     
 -0.464250408059720       -1.56790147153885       2.404706035167162E-002
  6.220100256323169E-002 -0.807153197125348       0.192798052339345     
 -0.266583544412120      -0.502585549086130       0.283238241697648     
  0.595651153800874       0.110822202285762      -0.261628133371869     
  7.821790822602384E-002 -0.452066573088691      -0.866305752814909     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.28879942960678       -1.74552838191826       -1.86767429597450     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.115090335254644      -0.199132568186886      -7.318263076546154E-002
**************************************************
     Configuration num.    645
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.10769939137804        6.48656449802851        7.93303571794511     
   6.30158857081185        7.57660504192980        7.91168955387174     
   7.25271831155478        6.20452943672245        7.83991365263942     
   5.28723772448204        6.11962175167898        7.22677667196403     
   8.95596208549182        6.95928721496603        7.09652036950854     
   5.45596916088425        6.36080530977013        9.68805018554690     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6174029726719     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.487215514558912       0.616582321931050       0.533403728360622     
 -0.669826161551169      -0.170168724787695      -0.580948373664918     
  -1.71736235731937      -0.511334810946822       9.637987649908865E-003
   1.20172882069097       0.366489121551150       0.800530681143217     
  0.577705744098256       8.654171648569542E-002 -0.204998002921437     
  0.120078313775329      -0.386956564830982      -0.559680148702110     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.74757291811254      -0.610581418258196       -1.70807942777694     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.386425156404331      -0.876246069805246      -0.846214545517562     
**************************************************
     Configuration num.    646
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.10566585157676        6.57630609217471        7.93323184915102     
   6.19185015487657        7.69182270613254        7.92968003184874     
   7.09649970816715        6.25961049249036        7.82230211986656     
   5.26117985167401        6.21052826557830        7.41935083727924     
   8.97168646166224        6.92683403581618        7.08559192391611     
   5.46564375018772        6.34075229793756        9.68258467115084     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6988814806721     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.66381559636332        2.67061580362267        2.46508616359038     
 -0.272278779279986      -0.672812006950662      -0.494778976307804     
   1.65751108654080       -1.29979889458834      -0.284886233583134     
 -0.608622875721261      -0.562042956961785       -1.35894200430233     
  0.555779737304268       8.739896034335852E-002 -0.235364171249825     
  0.331395088783351      -0.222313022010167      -9.427197471086857E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.82247780297584      -0.594132031203284       0.243584847805062     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.444947682061848      -2.177329922592374E-002  0.243820580477523     
**************************************************
     Configuration num.    647
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.10243080899983        6.74087099972246        7.97533693963451     
   6.15721348703580        7.78131187157861        7.88318980437748     
   7.06562518040074        6.09766605028582        7.76214445194694     
   5.26381176845944        6.26044844505766        7.36804891274203     
   8.97343612961640        6.89705317496345        7.07313429239022     
   5.47031085748127        6.31668767850037        9.69414323117325     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6604115192954     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.815874017305989       -4.64627882106839      -7.813069652574760E-002
  0.401554080471195        1.56764696236796      -0.100936482645175     
  -1.27761976786560        1.77327119019991       0.569769689386998     
  0.813959458345884       0.938048032941943       0.267845959795563     
  0.545336691721218       7.644636904581305E-003 -0.270228809906335     
  0.331234742141401       0.360867348237071      -0.389343134296901     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.858962003511427      -0.649814563377310       -1.09075566429146     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.729055291523665      -0.429709398782335      -0.139487324969642     
**************************************************
     Configuration num.    648
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.08829816804811        6.89670144224768        7.99899401791874     
   5.96674166850186        7.97565037733210        8.26712214556506     
   7.21186808709966        6.59864953840596        7.86097680620410     
   5.40752781888143        6.43466422226338        7.27327499422822     
   9.01039703206809        6.82358391157301        7.01011800146873     
   5.42971939442005        6.26378420168805        9.71631340193384     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7610628414502     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.543100149937646      -0.134325620381756        1.94713033511044     
  6.386172221760396E-002 -0.609255987008426       -1.05243050381900     
  -1.39055263162438       0.396022153640707       0.187795027271275     
 -1.847183718347560E-002  0.420525507632443      -9.249918434745277E-003
  0.475121308649171      -4.366825969926394E-003 -0.214477306202540     
  0.327078766106447      -6.683189016299632E-002 -0.856174114293824     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.714534918563600       -1.38762617352880       -1.88570947475576     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.226255031328664      -0.568013571053512       0.316960664493053     
**************************************************
     Configuration num.    649
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.16110407069964        6.94393076916266        8.09488208925768     
   6.05978490848620        7.94571607997286        8.18582824253608     
   7.19513425037908        6.74603111476475        7.88366206174921     
   5.46564502864988        6.50568212149824        7.35003147091600     
   9.00299201688753        6.80878975053073        6.99104747327747     
   5.40108369271221        6.24662995271484        9.70136268756555     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7107702060093     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.18631623972351       -3.26904213618776       0.335925728425221     
 -0.673700975671447        3.45518007000297       0.307568299600298     
   1.11118708452624      -0.918535653771140       0.305102463814383     
  0.448273549650096       0.343308142650322       8.439857166338942E-002
  0.567758774340194       4.594516760920229E-002 -0.311108514894083     
  0.732081754344720       0.343585055927567      -0.721303056566510     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.40736618473551        2.42394827026337       -1.30814533553952     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.54663735769839       0.704654887317808      -4.259663588782533E-002
**************************************************
     Configuration num.    650
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.19431621601282        6.96896830139426        8.14804003864179     
   6.03190630326243        8.15568968006218        8.29979427255111     
   7.27729994223159        6.73002258898179        7.93896166805928     
   5.52686128924395        6.45702750917944        7.35568902738755     
   8.98997587752295        6.80808686067821        6.96058953201048     
   5.39307421734673        6.22655442647856        9.69900959144662     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6454414389696     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.02422360473608        1.14265366327032       3.390599728623939E-002
  0.210372647924063       -2.62646515736499      -0.673011860868609     
 -0.335030713226698      -6.617054696597567E-002  0.590122986089099     
  0.934171747773149        1.27894171620023       0.798006413168132     
  0.559721713490893      -6.698705750036276E-004 -0.315282334573238     
  0.654737909261427       0.272847105415503      -0.435585211917041     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.336519194625308       -4.16954335706407       -1.49599227134567     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.672432554836409      -0.884093510302583      -0.234272001044877     
**************************************************
     Configuration num.    651
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.38829312532991        6.97267922620361        8.58860415408619     
   5.62365947844825        7.36294726765066        7.86966924936309     
   6.60121279036841        8.00707721961273        9.01206127938571     
   7.30974438769662        6.60953105556527        8.01208997396631     
   8.61713503359972        6.99418239979835        6.42544393063767     
   5.64108771173301        5.98531491613735        9.97494603718371     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7409487880257     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.159866232817200        2.20281919988493       4.089305707160670E-002
 -0.116377103988069       -1.27214381893116       0.153062604352446     
  0.457679457464329       -1.16014621216459       0.259614065030961     
 -0.794606420037622      -0.185838276230589       0.692458868881350     
  0.236827312461561       3.831132002844116E-002 -0.226137972385430     
  0.376578791751944       0.375250949483565      -0.920404730613887     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.711278628789139       -2.36935173075693       -1.47076026694777     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.311614111672493       0.913769317613336       0.725314950528761     
**************************************************
     Configuration num.    652
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.24532111609619        7.02758053910041        8.55452706706938     
   5.50896478292737        7.08811881204724        7.80613384269731     
   6.59830182012957        8.01416329375173        9.01818650471943     
   7.20576214495091        6.64297473485390        7.93714041004094     
   8.54414982707611        7.07942338189153        6.53082590838520     
   5.78126047723393        5.90130024598741        9.89230907757093     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7584974331003     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.56403164563281       0.118155383353467       0.628339877131456     
  -1.55304680816097       0.340369771121845      -0.673948065882648     
 -0.835618469096525       -1.10920929942387      -0.613178167652110     
  -1.45660332704842       0.484035049657495        1.26243389789556     
  0.451547784837714       4.216011546814863E-002 -0.445382361327697     
 -0.171529194277076       0.124021747952551      -0.160504606028708     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  7.406365699777571E-002  -1.80781590869129      -0.265001388149847     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.131498413207259      -0.885896982278983       0.520063202091404     
**************************************************
     Configuration num.    653
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.28350819817719        7.01615972163588        8.57747703175109     
   5.39127445635273        7.05387398598420        7.85096421903154     
   6.36420657311564        8.03656744015590        8.89390582602130     
   7.04479708353460        6.76912172557871        7.89010829784704     
   8.53934526142072        7.07953653342063        6.54843171217924     
   5.81651625610512        5.89538381985161        9.87763095882135     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7128334242357     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.72556359107694       0.396829299304576       -1.09800982671396     
  0.641297880376248      -0.123500868426812       0.933509007732454     
  0.373890760314100       0.637680518808781       0.833114546358968     
   1.94233853644207      -0.947180103456722      -0.313212960185947     
  0.492998152255672       8.455779070641643E-002 -0.541709321224516     
  0.276477638537826      -4.864244937849028E-002  0.184187871242610     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.29436934992679       0.328214275380027       0.655144770376847     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.327514217676142       0.663522973010082       -2.10383006516158     
**************************************************
     Configuration num.    654
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.23583374278026        7.06043101544517        8.55808734487769     
   5.25715051582907        7.08931740344607        8.04079375556832     
   6.21523112082412        8.09708473734779        8.94519453444426     
   7.18207344319128        6.72501249211079        7.92748634843704     
   8.53837142476101        7.07220926631339        6.54831383327261     
   5.84598096753559        5.88332494323333        9.86075170468951     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7366357064197     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.613623690017219      -1.261546653215602E-003 -0.639910180220027     
  0.501600975205895      -0.382716058380054      -0.760498960348575     
  0.878250438795316      -0.289345863406717       0.409377881463464     
  -1.43793464043402       0.837907661926866       0.788287566324203     
  0.504531113488135      -5.230902341070484E-003 -0.443882035572042     
  0.167997467657340      -0.159537685677314       0.644540418129423     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.16605328851403      -0.893215867854549        1.27849618076723     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.10865573183099      -0.573712526705944       0.207860448880334     
**************************************************
     Configuration num.    655
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.09708935876624        7.20046703305148        8.55341037019783     
   5.42109803176355        7.26802419109905        7.69728751995654     
   6.25012443156559        8.21388907330375        8.93697045213386     
   6.99711105885028        6.82644256882689        8.11958277309074     
   8.62267868040312        7.09706569404764        6.58271833862848     
   5.80750406389155        5.77743739800706        9.84143976759824     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6267561356269     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.150146034832974E-002 -0.779557401558268       0.299924035232565     
 -0.873563069405640      -0.567649538738992       0.388519733340881     
 -0.111783591794397      -0.278062784434692       0.843995659473308     
   1.21252518219613      -3.749230367913714E-002 -0.396126869708702     
  0.171229332161525       4.408390425951551E-002 -0.185126483083691     
 -0.409683268699482        1.61779028334001      -0.953224666533432     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.55670285236284       -2.96739484886481       -1.06557442088048     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -5.835256897428492E-002   2.23723378923235      -0.597548842547205     
**************************************************
     Configuration num.    656
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.11565556209651        7.14606069758844        8.47843958085826     
   5.25490238965661        6.96131156030863        7.87170362509849     
   5.98769487345130        8.20560270689876        8.96088683178135     
   7.19996134579222        7.20750066108954        8.07507817273329     
   8.69923508920053        7.05419157446440        6.60044416475840     
   5.74376253878912        5.83315379356257        9.83609626447235     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6450485728506     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.613501045988182        1.81666142005610        2.33313325665445     
 -0.146520883304690      -7.181786674696186E-002  -1.10311353569869     
 -0.163555222868270       -1.69200313691351      -0.322527825553685     
  -1.15321706312926       -1.14730236850880      -5.658156067922849E-002
  0.235247489070291       0.112791611872870      -0.124732066141472     
  0.615537436914968       0.980906957432483      -0.724477335934724     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.12087601636257       -3.42368692370774      -0.599005692434432     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.975817670878519       0.776810768021827       0.834242812875344     
**************************************************
     Configuration num.    657
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.21310087052954        6.99937769725618        8.41542667155394     
   5.45496892591339        6.59021632943471        7.55804166082317     
   6.00538295979245        8.05994560504971        8.72928288691681     
   7.15278629340881        6.78050947969603        8.19744039312608     
   8.81542002482754        7.04106170908752        6.66268003497961     
   5.58013015695917        5.97583658984346        9.83099403935579     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5398770918534     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -7.30822098972366       0.231955190421637       6.488314988558487E-003
   1.93595215602805        1.43977941547553        1.62735033769364     
  0.246447767702063      -0.858231528778937      -0.568423488311035     
   4.55961814911010       -1.02691442192375      -0.929597728748840     
  0.214507548880538       4.479307419188869E-002 -0.170799434172308     
  0.352297723884317       0.168947329455609       3.579642769872926E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.40164539966005       -1.86034878040385       -1.34873975541914     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.73689789330778       -1.00846293450175       -2.22341329266386     
**************************************************
     Configuration num.    658
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.19717539341193        6.96665338073537        8.39647100461034     
   5.80322381416399        6.44877695230104        7.63216702481636     
   6.05312619390535        8.04018502282724        8.52341067855041     
   7.35526073155365        6.63681738415463        8.07495942643834     
   8.83807367012161        7.07397238284208        6.72235886280797     
   5.51222965594442        5.97981215788576        9.79924965850914     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3919395550581     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.83102228324839      -0.675877273450082        2.10233604473462     
  -2.35964259262166      -0.929946742048811       -3.24615995417289     
 -0.180762945167452      -0.142685866649889      -7.184914375728385E-002
  -1.78689686139059        1.27571582681546        1.36075436288597     
  0.256703480555147      -3.675106366378919E-002 -0.213635573389035     
  0.240548827794555       0.505761477395498       6.853422890126387E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.968581743791544       -1.09283397286122        1.87494828275298     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.28603764871463       0.988563428965557        2.10492832156091     
**************************************************
     Configuration num.    659
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.27723918240564        6.85235637394374        8.41672742269064     
   5.85041455122827        6.42331942490027        7.52193339867843     
   6.06718423427227        7.93097854023946        8.31661925282275     
   7.25320579679171        6.72079281723222        8.14087180426485     
   8.88297452497709        7.11618983902100        6.76948114468967     
   5.44365724444743        5.98060621213775        9.76651369610830     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6114032928035     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.45648922504242       0.656609928037329      -0.662589306126248     
 -0.785541460372000      -0.268985507197305      -0.519662357836475     
 -0.229909065399511      -0.134989318965814       0.809081408957307     
   3.64785094055858      -0.766086479915590       0.657708920381900     
  0.262851206021850       6.832425873639947E-002 -0.262396688445717     
  0.562084773844387       0.444458948780047      -2.465774787873319E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.38836997073127      -0.821192859806955       0.113056193997021     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.754810792864977       0.889408413849956       6.338676748815696E-002
**************************************************
     Configuration num.    660
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.27896367521790        6.76777213538209        8.38189578975366     
   5.94596816358913        6.40908737597727        7.37808505676159     
   6.02091408979257        7.84832149352222        8.35785916640737     
   7.55744571271889        6.69057856329638        8.26335215481340     
   8.89457855333348        7.12005483974054        6.78603866205149     
   5.40155416002828        6.01615258247545        9.76007512429572     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6018061344771     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.42390629853592       0.703020984431560       -1.31850737268353     
 -0.140887465157780      -0.384812695386562       0.738736220232263     
  0.177321190522928      -0.303595777471018       0.355692263591109     
  -2.89686144262415       4.982222829613484E-002  0.547849299745630     
  0.315777959710061       5.096478863255905E-002 -0.149828101835988     
  0.120646603282253      -0.115135799938874      -0.176200941316697     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.13630135158964      -0.593297584256975       -1.16751400614669     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.444099673376032       0.149823470696600       0.156208954928724     
**************************************************
     Configuration num.    661
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.47098807189935        6.15700122389089        8.29868901887301     
   5.75973071761032        6.13693193181514        7.37815440601779     
   7.24165647382874        7.11020760583332        8.31129772745627     
   6.92214168895428        5.23033166184430        8.16601895715176     
   8.84416069222279        7.59510929470527        6.89484481238783     
   5.35313672450909        5.95707189892161        9.69162867235207     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6247266251282     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.11834587682339        2.77612389065412       -1.64381148535983     
   1.05569666919964       0.812852722197405        1.17682016486200     
  -1.65058352679564       -2.18495244614831      -0.156834329349062     
   1.64663162512389       -1.69702367902122       0.186015398580624     
  0.197452639387466       0.160601343579786      -9.304301644036043E-002
 -0.130298656881678       0.130947065603888       0.531499041342518     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.998561651510856      -0.822781363643965      -0.649094255305618     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.58907012107241      -0.530822013694182       -1.51706110102022     
**************************************************
     Configuration num.    662
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.65802108366359        5.69577921721562        8.30609348884747     
   6.07455819571847        5.67706755440157        7.33242250099661     
   7.38977055069763        6.54320367051139        8.39224291323032     
   6.71839533982564        4.62064541659077        8.71236798895820     
   8.88773909558179        7.69986606982517        6.99423920561880     
   5.22426119194112        6.14705467182709        9.54051448032999     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6430796815971     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.60661016879575      -0.859225221247164       0.692744882392000     
  0.991951706817035       0.159952712508575       0.835357108646743     
  7.505909289311084E-002 -0.976307516828679      -0.267096946266430     
   1.07440849719275        1.53441340415008      -0.840772923384988     
  2.805648979626765E-002  2.410854177616107E-002  2.158758581736745E-002
  0.437219551190525       0.115062982921142      -0.442436029589433     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.30241503673383       -2.72706960194938       -2.07103519249045     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.786887228728042       0.465355900978599       1.126443587085201E-002
**************************************************
     Configuration num.    663
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.30869171577515        6.70808768820838        8.42759470203300     
   6.96176169088732        7.17486525719702        9.23500275261118     
   6.90640838506458        5.84701147930328        8.39855087630387     
   6.04140083923738        7.11228183825750        7.46671908028944     
   9.42476733790686        7.27751324779961        7.22858982135945     
   4.82869501349965        5.94777990676955        9.20887819089093     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5922075272624     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.455814613991256      -0.477430890687026        2.45186786709036     
  -1.29783352076404       0.898155707235576       -1.15338152536341     
   1.02165505779934       -1.50573385363275       -1.31137840502917     
  0.227309908323789       0.635563746221305      -9.865990409412212E-002
 -0.130817011902393      -1.548151027377439E-002  5.659309450260328E-002
 -0.275060689142747       0.465182959814393       5.717091715295752E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.565593870809902       0.938493206533253       -1.27310122164633     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.15728057500614       0.500755135077186       -1.23888553401675     
**************************************************
     Configuration num.    664
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.32103965526010        6.69512345574897        8.46599801968114     
   6.79525464205283        7.66835818923416        8.99293235743775     
   6.91211576881999        5.80369189245479        8.15253226666512     
   6.15941632183622        7.19832384802866        7.43187176188752     
   9.44294259222782        7.22103963690436        7.25855712662934     
   4.80995680107322        5.96327157907541        9.21015074462790     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4870074112976     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.656898670283011        2.01690036975209       -1.73303540892879     
 -0.705909305270479       -2.82140915796158      -0.293375422495715     
  0.443490894716389       0.913050364587097       0.954745086251300     
 -0.631125292995669      -0.859304918980775        1.25909867646702     
 -0.132504535139439       1.986861313899300E-002  3.628503358818575E-003
  0.368404648677001       0.730419517708582      -0.190967514414626     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.14576175565975       -4.68206817235610       -2.23397626438849     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.60796655217161      -0.323923044186608       0.537734187330864     
**************************************************
     Configuration num.    665
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.24228832158417        6.63886121902694        8.13693724851802     
   6.47150007973505        7.70655439848253        8.37515583342172     
   7.18859236972788        6.23662367752795        8.54724326240912     
   6.02182391465638        6.04946934399365        7.23152186191363     
   9.64960479310529        7.13574334562862        7.54642166325763     
   4.64561805306438        6.12497734922202        9.06959659660362     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5007244842579     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.105618436538984      -0.791117393995562        1.36936372067185     
 -0.972048447010236      -0.302507226442825       -1.36028883550831     
 -0.403501845726622      -0.712222393147549       0.370919278765258     
  0.393781571460054        1.46186003456491      -0.403218503229614     
 -0.215879782268951      -2.542086896366903E-002  4.865182094242259E-002
   1.09448068433633       0.369774066146569      -2.578005339211518E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.15367079626934       -1.55042570418188      -0.385624762434724     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.63956997610486       -1.20901449425989       0.371068175069221     
**************************************************
     Configuration num.    666
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.24199474839148        6.59926545951976        8.09383335637755     
   6.34435147823671        7.67822896027506        8.28363944314362     
   6.99149765731869        5.88440057066842        8.47820921890177     
   6.04950370527259        6.82389399094498        7.02239972911782     
   9.62288238929656        7.17256471706548        7.63684109149280     
   4.69753484599366        6.06824105836475        9.02506153776577     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5676932935310     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.02078752624462       0.972192368352854       0.189590016540108     
  0.708781903559948      -0.287741455993294        1.38870271498241     
  0.112151635782459       0.823112893969933      -0.829072460589597     
 -2.238302404934807E-002  -1.78475930760957      -3.702361777288528E-002
 -0.154675104232936      -1.269055958781948E-002 -1.094885985272876E-002
  0.378420673042527       0.289791211009400      -0.700330451370404     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.11747547022029       -1.87659873810025       -1.13559340326635     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.353368816263777        2.25332728406599       0.586263565266230     
**************************************************
     Configuration num.    667
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.26699355536404        6.69841190034964        8.33690452295269     
   6.50161982129448        7.74831835649587        8.63287556785746     
   7.08014356497951        5.99784362592910        8.30102849228810     
   6.09614865035763        7.03928040292644        7.37373747977005     
   9.47144080718222        7.20419206562342        7.53380999985231     
   4.81575108024017        5.96926808345087        9.00145434130677     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6156507116384     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.470698702757633        1.26295444387102       0.558953915371267     
  0.247000030239459      -0.871446274324029        1.51954749966986     
  0.720696578594492      -4.706909170286552E-002  0.394857834429500     
 -0.829106185900066      -0.333429847606131       -2.84469368543373     
 -5.388420345111781E-002  1.227168476624300E-002 -2.976692477986667E-002
 -0.553140952053210      -2.388018237479999E-002  0.403620815841128     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.00667577844049       -1.43498215402907        2.66639689692586     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.133498216284590       3.812825094092719E-002  0.473531076643078     
**************************************************
     Configuration num.    668
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.27094459693216        6.74755867309255        8.30220224488240     
   6.56531104126679        7.36108124044141        9.08153777099287     
   6.88063187502814        5.89710090033088        8.36914920147858     
   5.95542969969529        7.01765406385991        7.33508715153229     
   9.52009848441805        7.14602100624630        7.51904061117229     
   4.78915535267431        6.05391127931130        8.98752125938170     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5681107557491     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.00599772722815       -1.72740828388125       0.510093650971290     
  0.969339332745689        2.25899960090768       0.682959921528106     
   1.58343935109477      -0.941512767938583      -0.745928799119957     
  0.479269066979983        1.05400450609090       -1.18823912744451     
 -9.633484084185179E-002  1.420930698578710E-003  1.522923188793667E-002
  -1.92719282627564      -0.645567823951586       0.726512117101935     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.09391099245913        2.13838177747973        1.40386187901200     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.635713584128133       0.212465301679036      -0.790111128102909     
**************************************************
     Configuration num.    669
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.23807181290409        6.49668795306826        8.12704003725021     
   6.99935323442745        7.32094464223067        8.29586283985414     
   6.83866008217940        5.62881020929701        8.15001028732246     
   6.13518739037640        6.60402967976789        7.03201654274475     
   9.64387648741939        6.68335035974758        7.94013661615543     
   4.62812664411867        6.66267289803304        8.73643982687811     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6101492311857     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.58991095327791        2.46427488465990       -2.67292065459091     
 -0.943454815953345      -0.473840662560535       0.720999840615908     
  0.181012791386575       -1.79532768726933        1.18009908857482     
 -0.181762955391064       3.077762922231388E-002 -9.796090555825483E-002
 -8.839690270285912E-002  3.096380071270257E-003 -3.219606038592630E-002
 -0.556387950087624      -0.231382871864280       0.901727900562905     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.264979634518771       0.495181593167693       0.221609614717055     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.974243981762055      -0.272079950677103      -0.266585584216552     
**************************************************
     Configuration num.    670
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.22292414611298        6.60457068247965        8.08920700663120     
   7.03940974432246        7.28798575090469        8.36784764968341     
   6.91009418535145        5.67933745038787        8.34114403452904     
   6.18705912986247        6.54623084822573        7.00146019726775     
   9.63344289596168        6.68024255327307        7.91359593469629     
   4.62986849067943        6.63263575153802        8.75611863194000     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6517234204107     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.34063436182937       -2.33780959148502      -0.558546044529020     
 -0.728453619188613        1.03715917576213       0.284252402075148     
  -1.74119033855821       0.813616119456659      -7.341286891318603E-002
 -0.235449214734920       0.298583463360059      -0.252428993067600     
 -0.111806842466553       1.528707511646172E-003  7.428418307680100E-003
 -0.521941676158926       0.187091533293109       0.591899370097590     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.48001903210144      -0.583371405161883       0.150121919975461     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.01182544940101       0.270161172293509      -0.661103840921637     
**************************************************
     Configuration num.    671
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.24628332001243        6.64041317243166        8.06200646590127     
   6.67097509367695        7.54435834691817        8.52375977106953     
   6.55330039519708        5.69669401950704        8.69479862823169     
   6.22457174701824        6.56687094855288        7.00609563528507     
   9.67040845893859        6.67340661954988        7.90744269622099     
   4.64318302905434        6.60241947689541        8.72797573850514     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4478938734283     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.15089145435787       -1.69169742028379        3.56509956117321     
  0.609981186725393      -0.342911615935778      -0.728222511075178     
  0.961908326255510        1.71229347545011       -2.06951011332535     
  0.346018503210305      -0.135154713952872       -1.07156430696547     
 -7.784270619323012E-002  1.474043605628442E-002 -1.441914652586264E-002
  -2.98963100392142       0.442517470501752       0.319243028918723     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.50033702825554       -2.30773860837153      -0.806915727852789     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.252697943724878        1.25151613280604       -1.34841606467524     
**************************************************
     Configuration num.    672
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.25150570661318        6.67566388757773        8.15561138611704     
   6.42770078006190        7.72354316814320        8.59962829256761     
   7.12800850626150        5.88121576579064        8.49111320750805     
   6.26011043262479        6.49212615205212        7.04382216327862     
   9.76137815834062        6.65111122895425        7.88864530796808     
   4.51939118386411        6.58832072164603        8.72268440131830     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4147188409102     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.84785712987674      -0.223308005603110       0.504507450843709     
  0.774945337736060       -1.51051757255299       -1.42287060786995     
  -2.26889855363975        1.75135729124757       2.764674604248552E-002
 -0.124494274991422       0.970770543128666       0.825155283211708     
 -0.192003262861532      -6.352650525453113E-002  1.157796264052660E-002
 -3.548328654237688E-002 -0.925742648235953       5.495874885827852E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.46734209594108       -3.34347975471833       -1.90234800369815     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.44161671919773       -1.53256350826485      -0.225600668500331     
**************************************************
     Configuration num.    673
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.24298166886383        6.69802389661576        8.13516869780660     
   6.40771581939471        7.63092795472365        8.54984655198521     
   7.12096496401660        6.25736930493670        8.53330978049089     
   6.38719879321003        6.63782328479094        7.08729901439878     
   9.77501230897001        6.62030251121048        7.89048911363900     
   4.50017789026763        6.57523266213677        8.72472918275524     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.3760370297675     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.983245754332495       0.353589802180168       0.413777786830326     
  0.563442213727738        2.68556212160073      -7.313693544635828E-002
  0.549218004905845       -2.19665672912140        1.23582836714531     
 -0.564789435924107       0.147212268804043       -1.31507527365146     
 -0.226554987009465       1.153691859644938E-003  2.522036721685578E-002
  0.662902450495438      -0.992774868087414      -0.284759911519847     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.60122051342719        2.73795093972330       0.973572068312478     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.242430571303063      -0.460361910374735        1.37523897195311     
**************************************************
     Configuration num.    674
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.22540492912595        6.98405345079149        7.96083062776384     
   6.27902230341679        8.05775655440944        8.14548097565934     
   7.24278400618920        6.57377244647527        8.42487101555449     
   6.19830734588637        6.92496429697426        6.82802515471587     
   9.76944673421077        6.37305973071710        8.02412822640651     
   4.52826375906063        6.63838328581894        8.71548600720373     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6458072561923     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.957859415899293       0.647898151591716      -6.123230185334290E-002
  0.129357613277765       0.316415051127221       9.637542032765511E-002
  -1.97716475208817      -8.126146912197971E-002 -0.716924961001874     
 -0.186458801390736      -0.619498332219505        1.17673189398219     
 -0.246083472384233       4.627891490233440E-002  3.856408211804238E-002
   1.32396164921679      -0.310408348711865      -0.534141088851576     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.92841259684264      -7.860269622421438E-002  -2.41201493899505     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.598387479645512       0.450091311391364       0.290548195947979     
**************************************************
     Configuration num.    675
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.98095124102543        7.38914605606388        7.47970393141428     
   6.89231905134373        7.78021391898357        7.90777299073924     
   6.33320811294233        6.70520125622732        6.78690876492294     
   5.22345344979174        8.13466102220799        7.10481333752280     
   9.28428593332804        6.39284345732864        8.32279318308895     
   5.20380428442420        6.39136022880923        8.71511622746228     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7875154672965     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.15540734236141        1.33833032383805       0.972589787373054     
  0.374099727920184       0.626286584410020       0.380951516860141     
  0.458884795716850       -1.27678454900128       -2.00377458522811     
  0.831919576404728      -0.561183853086643       0.173914988411632     
 -4.446076757521795E-002  7.866062184546825E-002 -5.779127064495587E-002
 -0.468023594751896      -0.207683270471389       0.537329563073976     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.220035017660003       0.210125395422988        1.38263451165698     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.882399575775023        1.06389980011198      -0.998081065801298     
**************************************************
     Configuration num.    676
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.01675059345592        7.31660890256379        7.50142322196384     
   6.91251178278995        7.86998011930125        7.90450919297824     
   6.35681761569855        6.68122225699692        6.62660055443626     
   5.25213127381324        8.10537472472896        7.13898715056867     
   9.24454807108333        6.36454418809658        8.34084534133121     
   5.22528061177159        6.44114543829640        8.70065542077882     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6961955839722     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.646236505695677        2.55745572463537       -2.44555484961764     
 -0.507798236888954      -0.745432424433862      -0.253929945761456     
 -0.306958511371487       0.506332493221610       0.946970050025527     
   1.06690372094399      -0.933874581461685       0.114019882379076     
  2.575060395238719E-002  5.559636842777263E-002 -3.131964463669006E-002
 -0.922972570425307       -1.43847749055248        1.67032125881341     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.811608085607011      -0.756183070038836       0.414497265007515     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.41911259211994       -1.93631743910619       -1.30161252570064     
**************************************************
     Configuration num.    677
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.00009395701392        7.32182936244172        7.39501585200317     
   6.76497659093260        7.87902583358034        7.91188766582528     
   6.33857289399191        6.70509117936799        6.60682198115072     
   5.37392236191249        8.02630467549408        7.02416964698235     
   9.23846171790483        6.33049120735145        8.37714259728307     
   5.24073230319224        6.47733542561813        8.71117258765923     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5818997930801     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.49724486386094      -0.270872856026188        1.73210011711852     
   1.14311344761605      -6.848811615850836E-002 -0.303325370499056     
  0.746684616910010       -1.04291386415746      -0.600859952108489     
  -2.58452233284036        2.19283928968800       -1.30202458985537     
  2.863134919176983E-002  4.770870589749022E-002 -3.460224599259341E-002
 -0.829725038232694      -0.858460126367184       0.507878659058581     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.86737527924710        2.04364005080208       0.757784328873282     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.889300407578334       -1.03597525410873      -0.100729448600896     
**************************************************
     Configuration num.    678
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.03766552660323        7.39537345930496        7.46640269385160     
   7.04618346651604        7.79846622630101        7.79112604457829     
   6.37084415874916        6.67914923451117        6.69136823985798     
   5.28532227127856        8.06977042885901        7.10533351370969     
   9.23261581568231        6.28048482172739        8.37999839485535     
   5.21482049037069        6.50776009034098        8.68032838656667     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7461296201945     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.03892296565178      -0.200136596712473       -1.00013783507375     
  -1.05497690825530      -3.329935972776255E-002  0.213608733037195     
 -0.372820298155378       0.171665686196099      -5.687510009043602E-002
 -5.054122529313292E-003  0.912782621395501      -0.590176108543869     
 -1.038362276082790E-002  8.353430032832208E-002 -6.281741517867707E-002
 -0.591584046400238      -0.933569660690720        1.49509866776928     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.983733974401603       0.580325993671599        1.39241965955440     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.350328121782536       -1.42587346509867      -0.724228596126754     
**************************************************
     Configuration num.    679
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.04087372594300        7.39752948464664        7.47385109252587     
   7.08162263047861        7.74074202146672        7.77666296390336     
   6.34030663526771        6.58673172834433        6.81593642766900     
   5.28143968323915        8.12657434020654        7.24688131481754     
   9.25302613032219        6.29428884945133        8.36600220620531     
   5.19323704963161        6.50112378829841        8.67050652198543     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5254258917789     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.95372695209929      -0.140106180334544       3.637267623361033E-002
  -1.08492082072619       7.744039644566490E-002  0.393556894349193     
 -0.353933836109020       0.374252396591792       -1.29022947212590     
  0.287606493150784       0.664870685740835       -1.22548949668507     
 -3.504865480287884E-002  8.079022340049376E-002 -7.576631563770179E-002
 -0.766122083143505       -1.05859706447752        2.15908053976982     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.14207699906429       0.444265529505923        2.94701569605490     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.783633772073871       -1.46216422383163       -1.02931217541199     
**************************************************
     Configuration num.    680
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.71159091875056        7.02658170482445        7.78107604691724     
   5.85714607273652        8.08514608098646        8.14150164956797     
   6.77236356580602        6.77354950293351        7.39040126031957     
   4.79032272699271        6.93440349347996        7.05307550702245     
   9.31200786352920        7.02726644859965        7.74088428229313     
   5.35442358279243        5.94974720517970        9.12845743439633     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7932082459549     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.229521825603688       0.698147226119588       -1.48053015114227     
 -0.528514964775707      -0.793136264369507      -0.117425348366411     
  -1.36939870992294       3.245534147513317E-002  0.131253404514446     
   1.91972080743720       0.298346849482868       0.985790571916827     
 -0.130332769665666       1.079300081209987E-002 -7.428741500256103E-002
 -0.121239894026978      -0.244174691139341       0.555561762116204     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.78672316663169       -1.06470984034408      -0.543717665076174     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.241276933253337      -0.779946127637487       -1.10575759049745     
**************************************************
     Configuration num.    681
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.01242653017553        7.53463216956375        9.01448789052597     
   5.95764748346862        7.81852879573806        10.0484299935737     
   7.00880957033205        7.43513043807596        8.60938330435541     
   5.25789843235243        8.19002418052112        8.43410357262738     
   9.18697250179369        6.91447318224064        7.01422720750974     
   5.30946188107269        5.75074888428829        9.05587819590515     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7935757957612     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.36696032817347      -0.708801471630321      -0.685469169712187     
  0.240444287686215       0.241401374752374       0.710632914131745     
  0.584090083904236       8.454198111874063E-002 -0.510198110638856     
   1.25115758116726       -1.11316548218282       0.505734118812752     
 -0.117928958893289       9.145147864158022E-002  0.107779417037898     
  0.408763536612068        1.40466879366067      -0.128050412468341     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.33925778940387       -3.53282706095875      -0.118717384898614     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.138862919613135       0.693941678162291      -0.417853814500285     
**************************************************
     Configuration num.    682
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.02203610825069        7.56838319623355        8.97945953628746     
   5.83884950103814        7.78927063314944        10.0593359802200     
   7.04409257661784        7.48197650836882        8.50945236881012     
   5.28568742374947        8.07095625505928        8.46465743081921     
   9.20605348543432        6.86660982584057        7.01484690239047     
   5.29184078268810        5.79576499142714        9.07207340624768     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6426315879626     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.642000976882004       -2.79227764201706        2.07383878239176     
   1.07249311290590       0.342810885836950      -0.616103577498755     
 -0.565570523888832       0.167679643458812       0.489238389194458     
  -1.45887626356661        1.33501927844029       -1.72552210939333     
 -0.159629022193159       0.110113822676345       0.115423300749670     
  0.469836261951348       0.835185594657117      -0.338541696990925     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.898510735190303       -1.32127786707035      -0.753718176134085     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.09158558515095      -0.473359804445765        2.33184286963284     
**************************************************
     Configuration num.    683
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.05365409460063        7.50929247000081        8.93795305716170     
   5.80649575360719        7.87421670427471        9.95172482399808     
   7.03178141915163        7.53392710736752        8.51021900088854     
   5.25853183588160        8.15978804232666        8.45192965548428     
   9.23205611188435        6.85379216677791        7.01709837442211     
   5.26120379085985        5.80950086165972        9.09400186875513     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5844052100415     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -4.05427851575768       0.347934573144960        1.14127138816037     
   1.38664603333021      -0.116184416335457       0.197274161458228     
   1.07728384861597      -0.331658861498742      -0.340325013749321     
  0.990713535371209      -0.888476776415363      -0.625710708595973     
 -0.128317753324427       0.108107578694538       9.619493266806249E-002
  0.727211230213376       0.879998160612536      -0.469276548012275     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.36661825891596       -2.57299575052428      -0.146775090104195     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -1.139795711078896E-004  0.371816671388146       0.765759181395636     
**************************************************
     Configuration num.    684
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.03062526412518        7.50426151323682        8.93135654604408     
   6.11402117042037        7.92793834151415        9.93057693135737     
   7.12827839467339        7.42760875692612        8.50384453616507     
   5.38653606017247        8.12492369627019        8.39982231104777     
   9.24821589581415        6.87959174192911        7.01174723519992     
   5.20782626606083        5.79280658082685        9.10832600886401     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7320444800057     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.56004842048315       -1.99931570494430       0.851728398865330     
 -8.758757709973074E-002 -0.223541782766301       0.497285152984211     
  -1.85839240645584      -0.328366336662494       0.179748902761584     
  -1.25896450115608       0.858797660936017       -1.45979861196677     
 -0.138280615683179       0.104925984689462       0.125016524814996     
  0.784094814490488        1.58367800358662      -0.193183067734948     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.51154165409988       -2.70118696655026       0.338083158461800     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.79626375447689      -0.406226218597020        1.64316959514611     
**************************************************
     Configuration num.    685
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.08762175547064        7.16215300390947        8.85903779948092     
   6.39249785013196        7.71276989246507        9.78771932604482     
   7.13928251088210        7.01701775427236        8.46489890457183     
   5.42621875579930        7.63070582322437        8.07827930200535     
   9.41561185502117        7.20679600681888        7.09087289768271     
   4.99326715191087        5.67627552496809        9.09629365873320     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6177869243625     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.301708598015614       0.178746575363178      -0.809370111396834     
  -1.41801267615455      -0.227113174206066      -0.230065331044157     
 -0.843329932564897      -0.924380514987572      -0.499911865077885     
   1.04961308674505       0.533940600632701       0.990643773325152     
 -0.160553460428805       3.331841434936235E-002  0.120475006092667     
   1.07087458558955       0.401568077992816       0.428651180205768     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.78437521602176      -0.829794487447343       -1.33806949823950     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.64185159830943      -0.200455186066063       -1.15529602175941     
**************************************************
     Configuration num.    686
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.11194412445105        7.03737175150879        8.78951836677733     
   6.73558571970226        7.29894831035759        9.70078759528928     
   6.92890882807826        6.57411086969782        8.32835572823156     
   5.86197801558348        7.94743558311683        8.30566887449981     
   9.34072970547709        7.22976003735856        7.11603761482909     
   5.01180551352515        5.74127989605742        9.09434993586112     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5739115989682     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.37319413809148       0.102105410144105        2.39234001317653     
  -1.25162649545153       6.060258633566442E-002 -7.962010945428862E-002
   1.35830359309038      -0.538566129475292       -1.92439621058745     
  -1.10019018661109       0.652910511132480      -0.707471104943637     
 -8.780857077475498E-002  7.215023924247785E-004  6.238300311003822E-002
  -1.29371212911353      -0.274121073287898       0.256620385223100     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.25847083705891       0.592832782611920       0.515160639821865     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.264305370917265      -8.803959824180531E-002  -1.35411338907817     
**************************************************
     Configuration num.    687
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.24539466193005        6.98961875631641        8.90374939584148     
   6.47159315908565        7.30088517901041        9.84066576598800     
   7.11281867440657        6.81757243318118        8.25703897397424     
   5.59075820927998        7.66988754697859        8.45817258481265     
   9.40181695253353        7.18894383334562        6.95873603285899     
   4.93523391129750        5.80099464285268        9.19424525403542     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5820648638676     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.900941522566543      -0.917858409250658       -1.87156976676464     
   1.20281833314758        1.13294974963325        2.93793911696934     
  0.158274405374696      -0.855739548100818      -0.145985232493137     
 -0.358356410253913        2.04387792523378      -0.995184292336335     
 -0.166821417771174       2.614788508062127E-003  8.598166581833054E-002
  6.902494999133821E-002  -1.40775956299418      -1.230620905675082E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.341759056097617        2.75582220331087        2.32785768585535     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -5.484573505952648E-003  0.277176200657553        1.40712244993048     
**************************************************
     Configuration num.    688
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.25356545288296        6.99446364576304        8.93131805517362     
   6.58097465320360        7.36532097130927        10.0138415726330     
   7.23668941479890        6.80578797972052        8.36755959467373     
   5.63401391722285        7.78148749720368        8.32228577786003     
   9.41079188829817        7.17626797025834        6.91397224916916     
   4.90009297554711        5.79813033065626        9.21716163331902     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5803595577327     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.152570877915465        2.41034242928339       0.702434442883191     
 -0.854117522637253      -0.421427459257118       -2.13414782066811     
  -1.16396932360570      -0.786652971549892       0.198654675740406     
   1.51830203866709      -0.829889409826783        1.26578363308088     
 -0.192573576107560      -5.556494951050104E-003  0.140324657111742     
  0.845740817218465      -0.367671334939011      -0.171165842708409     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.12258834775780      -0.699788544121185       -3.73133634823025     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  3.486959384678197E-002  0.374551464864367      -0.508984590417988     
**************************************************
     Configuration num.    689
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.20307581798699        7.44681553418546        9.10336932599621     
   6.46662564709276        7.83693594353718        10.1253880278472     
   6.97629471638343        7.15738618553168        8.31613720916198     
   5.64704304684233        8.23794782442259        8.52823252307813     
   9.32946728832522        6.82069243676605        6.85042055890785     
   5.02913073743743        5.89217033689795        9.19990999921818     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6334455611177     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.782759808135890      -0.295905549217102       -1.59226232606835     
  1.953697373123607E-002 -0.841517970802724      -0.895205912481397     
  5.443018359298795E-002 -5.178155429424416E-002   1.47478233565689     
 -0.185282684080663      -0.561162941985145       0.759951147195948     
 -0.191016683310917       7.195425775696747E-002  8.733998320096248E-002
   1.08766279344383        1.67862820691987       0.165318962989236     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.92385687925639       -3.70096120780214       -2.97700599093495     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.60982857042385      -0.440918294593971       0.574494299150468     
**************************************************
     Configuration num.    690
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.18576356566353        7.49575584202884        9.11317568245906     
   6.55971729022028        7.88669778348717        9.99526191762205     
   7.02039873287590        7.20669434220918        8.47246775560925     
   5.57904530260522        8.25225252533715        8.67918904926533     
   9.31141860306072        6.80478385329756        6.82782356679050     
   5.04718911769271        5.88190493988150        9.20419353310342     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5780274511376     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.881643927357582       -2.32294685753137       -1.91676086854247     
  0.463223453466521       1.291084769321229E-002   2.62279250865059     
  0.143580155394106      -0.217285641421539      -0.387563293306505     
 -0.868567630407205       0.505270594928366      -0.761000630740516     
 -0.144965039824186       7.420655316105917E-002  0.113733918265239     
   1.28886648664304        1.94806355112690       0.332152455470931     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.38624161489954       -3.12172398570761        1.92212276534909     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.32225538003068      -4.230141180238713E-002   1.05445492031478     
**************************************************
     Configuration num.    691
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.12306568534286        7.47521765417867        9.03241882768449     
   6.78524744462126        7.72389171444732        9.91336084433771     
   6.59312071710697        7.39601322603198        8.06441922530147     
   5.22868728420210        8.03428709498398        8.85933235138231     
   9.22484105453625        6.85423300953119        6.85199844566548     
   5.20172655338738        5.85561438858903        9.23359351353858     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6770594271643     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.606676818739764       -1.23736524812739       0.352872984926942     
 -0.792454368892920      -0.348972938249810      -0.952282721636951     
   1.08123785192223      -0.197352237641588      -0.204646681599304     
 -0.343071417227276        1.40203253347123       0.477540185203814     
 -0.116545602040913       7.392222305795593E-002  3.507496982411391E-002
  0.777408066432211       0.307458076216883       0.292625583416380     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.13066122104999      -0.391842924479838       -1.19087495272813     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.54275958188497      -0.406920558315802       -1.16165801229541     
**************************************************
     Configuration num.    692
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.01136739009253        7.44797182776860        8.88977312288605     
   6.80207708312392        7.49622566525932        9.65998969078762     
   6.66916936239168        7.41818262800905        8.11245655522769     
   5.36889741530741        8.39169739437637        8.89561562070990     
   9.14768191288204        6.84094082031907        6.95022901951517     
   5.29700385089790        5.86528230522809        9.19799428888989     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5828345635696     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.379521358797532        1.23608235679966        2.96511009962417     
 -0.484213773376371       0.544002574804982       0.472978159557571     
   1.41991476289617      -0.343281925366559       -3.33813588821378     
  0.267643002724724       -1.47790390159892       7.492518695352021E-002
 -0.108124681856165       7.382837471350073E-002  5.967351186456224E-002
 -0.714051746247420      -3.384242013887734E-002 -0.234579739894420     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.119013572737570       -1.78048936877687        2.02924192222671     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.26839594466023       0.491754207475017       -1.35187004899507     
**************************************************
     Configuration num.    693
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.05383455736991        7.46791340908113        9.00135327380406     
   6.91967042772421        7.57071781713442        9.71240500503393     
   6.65093660251267        7.30330324834701        7.90784150655017     
   5.37877745869563        8.30471533079679        8.80862795674299     
   9.11802567520190        6.82938493954860        6.95420802152632     
   5.30302894225764        5.88086011759686        9.17645324706598     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5111417962057     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.14362067279925      -0.778318315275028       -3.52325761217011     
  -1.08856190933112       0.239730782972981      -0.305314946206265     
 -0.985360142309171       0.690551493759750        2.59151773399463     
 -0.280862437947652      -5.500932207790830E-002  0.691412547087026     
 -0.141379883529160       6.028327662875739E-002  2.513055623285074E-002
 -0.646758215312919      -0.157390782642064       0.518087816893448     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.55241924697179      -0.449252736099663       -3.38410449419688     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.856300711223862      -0.661637697274907       0.506905724960647     
**************************************************
     Configuration num.    694
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.14265753710205        7.38163870905826        8.99844986160850     
   6.79765225174025        7.62265782845417        9.89217651064881     
   6.66013383468611        7.40169155935040        8.15662510121940     
   5.40019005706686        8.25216054837712        8.97723513222250     
   9.13825177399097        6.79899031255395        6.94093724940904     
   5.26044570096315        5.93220994731806        9.14017633793174     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5940636928535     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.17890647454443        3.16224589467230        4.46990453874045     
 -0.432277921310716      -0.677777636928106      -0.818385668770649     
   2.84687613538519      -0.119046808019819       -3.95232899219873     
  0.624075675505802      -0.858843021348239      -5.531145943525412E-002
 -7.509590096904394E-002  6.009639902796440E-002  1.861431734375459E-002
 -0.784707079607230       -1.56817101512251       0.339128562545561     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.706787691920260       0.706725046409723        1.87850133301802     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.54916628663218      -0.757926696132692       -2.52115733237232     
**************************************************
     Configuration num.    695
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.10142053685824        7.48961013737759        9.07170075827264     
   6.69144443870501        7.50402986873865        9.97303339585335     
   6.96111290582042        7.45698024398876        8.11419079406273     
   5.45078940434405        8.30404508938293        8.95314250538974     
   9.15896056656528        6.78032931423233        6.96912712606408     
   5.23294441674637        5.91526096557228        9.08595745460650     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5949177805205     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.40334219547226       -1.76612944573821       -2.83427323317795     
  0.191815559828921       0.266651230608981       0.549187866298273     
  -2.03049828557717      -4.019888954547442E-002   2.31706606081885     
  -1.21753259739159        1.13172445719271      -5.578208642578624E-002
 -0.191284996297597       0.114081438063343       7.388174529547809E-002
 -0.154296773879259       0.293122845460211      -5.103552287528228E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.54860411203809      -0.185463551616719       -2.23981836972103     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.502784242676454      -7.309966062462409E-002   2.46312188307993     
**************************************************
     Configuration num.    696
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.20769093305622        7.48050090138511        9.26376353923246     
   6.67186718222127        7.15794894837217        10.1996156050613     
   7.04907235734227        7.64780610398303        8.42640687520822     
   5.52620585820763        8.36046843853557        9.37929729677787     
   9.14754483460649        6.66906833842132        7.01430022787023     
   5.19618905809396        6.03797107593225        8.89406262805680     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8014682547100     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.07718165866954       0.292326234805596       -1.29873642230393     
  0.239964094778631       0.573318750918877       0.110347062341799     
  -1.56143394116837      -0.573383293672239        1.44513077619576     
  0.496782858537989      -0.538129398644964      -1.715516835674986E-003
 -0.118033075798848       0.126886967911392       8.533625599940818E-002
 -0.134734092588240       0.120711257532520      -0.340575271125552     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.94631624992366       -1.47847401601161       -1.60073358061087     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.350097110248785       0.584123403609061        1.75496226125681     
**************************************************
     Configuration num.    697
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.22288631858104        7.49195467659142        9.27586783802021     
   6.59823854772669        7.19542242966264        10.2253434585866     
   6.94834642137682        7.52933415054384        8.54761610476734     
   5.57548198590312        8.36083822628025        9.51834985149252     
   9.16237056997817        6.65296534325248        7.00734386977031     
   5.18679935219102        6.05701641051409        8.87271803430111     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7479835206213     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.79153463304579      -0.527235464470548        1.89802338927024     
  0.980323278926143      -0.204609019418379       0.924359479828616     
   1.92104705831531       0.540735000037110       -1.93507174480468     
  0.227806523456211      -0.158718492473028      -0.829665649124890     
 -9.876199568467263E-002  9.099855203063782E-002  8.038038785593897E-002
 -0.238594672545046       0.258698052633233      -0.140559799323381     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.08993146943049       -1.01820872819482        1.24155092410332     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.364357686240178      -0.847551388668490      -8.394252938651059E-002
**************************************************
     Configuration num.    698
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.27236440438280        7.44524576038774        9.35260068930474     
   6.69874851630069        7.25795821089027        10.3759222638738     
   7.05894885183266        7.51074839714909        8.46261360362910     
   5.65052046346724        8.33865945460141        9.45560677051898     
   9.16600611722816        6.63320558508054        6.98879025005924     
   5.14218747237828        6.09075825832753        8.86503585037625     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8147989513889     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.977386683213390      -0.275047372447314       -1.07868139826684     
 -4.720629506044980E-002 -0.271072139440479      -0.975308275579043     
  -1.04014942784490      -0.132492197114897        1.84108139679038     
 -7.014774261356825E-002  0.172256837177556      -0.296211217209038     
 -0.138876766344869       0.117188539674010       8.803053196269055E-002
  0.320048113167191       0.390282036396456       0.420990656834231     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.76559702392637      -0.930811002267962       -3.36367078241910     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.417053195556435      -0.552237128161069       0.955113833695955     
**************************************************
     Configuration num.    699
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.33940920358054        7.40715070651730        9.40978917440727     
   6.68966803792793        7.22319930664058        10.4200724674651     
   7.05107971798424        7.47664676169776        8.68239714654083     
   5.72334722245948        8.32732635946068        9.34866047729133     
   9.17444895094506        6.61674858347248        6.93163232289299     
   5.10630248923885        6.12690726333624        8.88953495446991     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7682724809485     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.54079516204431       0.279269105785634        1.05482184861756     
  0.101571177919167      -0.251800808978302       0.145597586800924     
   2.50254510368567      -0.322257384969904       -2.08905103793942     
  0.302692031992452      -0.152182429077259       0.389243882787802     
 -7.974017961791821E-002  9.060669584877903E-002  8.188145326266372E-002
  0.713296746053999       0.358234781602920       0.417684360909652     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.113468632499093       -1.14708461754909       0.559722344873053     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.395813394731402      -0.378520410329711       -1.75775471914381     
**************************************************
     Configuration num.    700
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.37442575700931        7.38869477498991        9.43843568178926     
   6.56226083322638        7.08632389381648        10.4926778477380     
   7.34301790962736        7.34336476098239        8.70898933018590     
   5.83727853273437        8.35114829060941        9.50828761451285     
   9.16254558298660        6.61375176913845        6.88389547392253     
   5.08277949793625        6.15700137947118        8.90566524536113     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7462770705465     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.736362673443601      -0.684972529324966      -0.536192446203904     
  0.397271568273935       4.546572956366767E-002 -0.569846539469539     
  -2.00676680657560      -1.961378464823040E-002   1.32773840984218     
  0.313514927063230      -8.514965032932034E-002 -0.469015777278538     
 -0.135922971289650       0.112134972551425       0.175323901761175     
  0.693575860647858       0.632678418359948       7.184235630055068E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.37537265607090       -1.42061862576806       -2.45487608546206     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.453219899556078      -0.515394030910328        1.72613571305837     
**************************************************
     Configuration num.    701
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.41484297789960        7.32553777256114        9.36683344623418     
   6.68850384402033        7.02107658785989        10.4259815320945     
   7.19667980840642        7.00628831852444        8.59067230942936     
   6.02577756793663        8.33707806156024        9.29293391630556     
   9.15053596794654        6.55584231936095        6.89647421973843     
   5.06684611592559        6.27154244543244        8.95122306217952     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.8771083190304     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.13254907546043       -1.36467844522899       0.151538879362310     
  5.379234560476969E-002  0.655805526929026       -1.06863759160779     
 -0.238910168581133       0.952394569086159       0.953679457974230     
  0.360840832168520       0.377093386075592       8.681598690259291E-003
 -0.130143677460272       3.746336667427939E-002  0.113563838718968     
  -1.17894617291614      -0.659648291904704      -0.159531331371662     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.535211471620171      -2.695471997456697E-002  -2.44050234244407     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.62975198721692       0.107565090641631       0.949719609444382     
**************************************************
     Configuration num.    702
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.48774327786664        7.32203831125140        9.25415653763968     
   6.81065552603143        7.38077386024077        10.4147224734825     
   7.22505844273713        6.82641367327583        8.53166948916215     
   6.21158161909573        8.41769385805455        8.95812248016721     
   9.17152042843329        6.47127241184653        6.68116054636402     
   4.99270371096569        6.33525986539748        9.23898708655897     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7468094454946     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.556681355555617        1.29620422712408        1.42674985275466     
 -0.276681663445233      -0.284963404324597       -2.59266640417309     
 -0.405750618430918       0.784626184889619       0.855509699168195     
  0.490988796165008       -1.82967066618710       0.210527105181724     
 -0.140222608861279       2.786107617719633E-002  0.132894731980171     
 -0.226718704101276       5.787317432850901E-003 -3.346656196617563E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.839064682587054       -2.76513160285970       -4.19993092805643     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.975265271984264      -0.389407364069474       0.180897932250602     
**************************************************
     Configuration num.    703
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.43783263989333        7.35531059678603        9.19789678953027     
   6.94622918418622        7.40185382396985        10.1346472582477     
   7.18382382850120        6.63505391913264        8.72252147873752     
   6.10015075927530        8.30458690078689        8.63143538667162     
   9.24161997033154        6.52015040182304        6.67581039217268     
   4.94095951615801        6.29908959610720        9.29859123313480     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5969769257667     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.124268133750268       -1.25627151211449       -2.04382026096237     
 -0.369783600251790       0.957656307913062        1.41999968070857     
 -0.727048735300429        1.34882327348713      -0.840050930383787     
   1.10526525556230       -1.45863694569317       0.971939917570217     
 -8.220889596837370E-002  9.306365416349809E-003  0.120218541802603     
  0.200909504076028       0.397998699049391       0.370142818929511     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.83400588096988       -3.06716014689733       0.324266228821837     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.29097142852588        1.01216786965271      -0.361147226590086     
**************************************************
     Configuration num.    704
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.41557815810924        7.19482260580763        9.05268287936894     
   6.73248268561365        7.60927434318998        10.0033579384948     
   7.14628176965296        6.64744097728287        8.28937703714874     
   6.09726318071691        8.15600493810139        8.49105766236495     
   9.27637249126610        6.54051765913524        6.65988562944239     
   4.93525466364774        6.32706646808129        9.42335301196790     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7282096490287     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.411320934608979        1.61637950499673       -2.63857345793277     
  0.986085441917138      -0.418467315406948       0.258217073137117     
 -0.881985785015902       0.766757067154252        1.81159361617715     
  0.319063382307680       -1.29133987804924       0.448817721034528     
 -0.183057501691903       1.174871808086725E-002  0.114689074091504     
 -0.651058887323449      -0.684325056575375       5.982610493730982E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.312351434509979       -1.67023054786889       -2.00866022554972     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.73661958048478      -0.489220694920682        1.50573184338934     
**************************************************
     Configuration num.    705
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.29094443260376        7.25473836154848        8.83796157886645     
   6.74099953654798        7.77783223986483        9.80247756481371     
   7.07105184778983        6.71329230478806        8.13305002380600     
   5.81981309409089        7.96551584116011        8.26063211379407     
   9.34560682745331        6.51692947465261        6.61780043223701     
   4.93736732629590        6.32663951917831        9.58790785482017     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6394389683671     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.61957783945135      -0.861204131061595        2.23948041227369     
 -0.266924646812756      -0.951446563327584       -2.18504379046382     
  -1.12650032692532       0.386763042535938        1.54794952967842     
  -1.09706355018677        1.91845403066906       -1.39439290239647     
 -0.207120567019766       3.289327474787149E-002  0.109154844179708     
  7.968820102571444E-002 -0.523259674072239      -0.316531309239604     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.46787526212304       0.491815565315187       -3.10995186753378     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.207609762617766       -2.53118459572613        1.56912799504610     
**************************************************
     Configuration num.    706
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.15799888578729        7.34404668764399        8.74515904189733     
   6.59589238821435        8.04663058395266        9.54221746928021     
   6.93781762734139        6.73712883935895        8.24618955993641     
   5.82982831383973        7.77884064803034        7.91251930099937     
   9.22590558926466        6.54583185371222        6.69432703257169     
   5.12481423931920        6.25851446893941        9.58472769591865     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5399105044496     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.84008269085689      -0.947777589360508        3.31634980040723     
 -0.387242008549031      -0.701240124589698       -1.45429032237186     
  0.654548469780022       3.370751698186058E-002  0.674048011022909     
  -2.56781290557404        2.41652911656497       -3.06919993207575     
 -0.137753522305733       2.444941207302787E-002  5.327895497041776E-002
  -1.40274722604990      -0.826428573285779       0.478318890865807     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.65904790285194       0.761648914717500       0.772334049599240     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.124303538259673       -3.06053548825012       0.563457936694895     
**************************************************
     Configuration num.    707
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.12449441413461        7.51386817840241        8.81176050280345     
   6.39333314246220        8.21387703630008        9.67174047878221     
   7.05019340540255        7.08832428977467        8.21489003945711     
   5.38805522934629        8.15984823028102        8.32903009978866     
   9.19829440604804        6.52557520604925        6.65963039464131     
   5.20878995771122        6.14512729575390        9.55330431550420     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7881274061338     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.23629985474203       0.364641042660787       0.892899868311195     
  0.410913526463992       -1.07535282556187      -0.657219241789471     
  -1.53169363763444       0.973960797076600       0.701806623117577     
  1.557652194593524E-004 -0.397659525850279      -0.978083992773348     
 -0.179893807777605       6.574875472170508E-002  0.129373218769915     
  6.498150352672401E-002  6.984166600411015E-002 -8.892820333230875E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.14911114395380       -1.99914163662248       -1.24107383379589     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.939036963912327       -1.27780909491165        1.58407582662811     
**************************************************
     Configuration num.    708
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.13270294609030        7.49246659546958        8.94286054544774     
   6.72204150241757        7.83453488240555        9.71804116620698     
   6.67692007106466        7.10669840988721        8.19294975286158     
   5.37130443290522        8.26109449452642        8.70060167265554     
   9.22597074268684        6.71652106839819        6.56325433496754     
   5.18352116444395        5.98340941753088        9.57176204574776     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6653239440079     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -4.15047933917877      -0.121656094328610        1.59283412775443     
   1.39600923203074       0.594106427239244        1.90194217963629     
   2.11076265873195       -1.07625003910290       -3.16469267516498     
  0.313306524313359      -0.463671066756287      -0.235853516539985     
 -0.131659922574782       5.641900060090139E-002  8.108178506259259E-002
  0.462275723466361        1.01011809091190      -0.177765946209894     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.394504810580608       -1.78638864193301        2.81043921465555     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.651566710309785        1.74766829918270       4.674672342466783E-002
**************************************************
     Configuration num.    709
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.11998059794081        7.50941154685773        8.98913683646423     
   6.84231219064260        7.73367830788431        9.91121360930948     
   6.89360447389218        7.09804079606602        8.14316144704363     
   5.45184126680732        8.37719033681721        8.70533779320844     
   9.23473969754393        6.75505516125145        6.55690352341643     
   5.14373459045053        5.93857766938842        9.54990127280923     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4701658246665     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.67494770030997       -1.45586065397540       0.387869752916295     
  -1.72792449879907      -0.195465493061687       -1.70948199522534     
  -1.82379279105741        1.07723219606561        1.41870086868012     
  0.481198104945379       -1.13150259773215       0.297738493114984     
 -0.200142965491808       5.789787208977699E-002  0.133966508535696     
  0.596841682014293        1.64841275897988      -0.530292888747019     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.21027030313619       -4.32355295385443       -3.65727579027309     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -2.549376379942917E-002  3.505671326965896E-002  0.608922311834943     
**************************************************
     Configuration num.    710
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.11759009865787        7.48225312658561        8.97866550917510     
   6.64896908186813        7.63004169837996        9.86868137063330     
   6.83492870237787        7.15382717243384        8.19692385063094     
   5.40863905383392        8.41407680732737        8.77257827618098     
   9.23497051438040        6.79009545937663        6.54426495198585     
   5.16929497793172        5.91366602254148        9.55944727572427     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6058210115705     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.86743722151809      -0.121052984262977      -0.698670897715810     
   1.01643893151032       0.700842287757584        1.38102782520738     
 -0.488306866046397       0.269273391796902      -0.176733361643425     
   1.19779613034357       -2.19259779247828       0.128558417578910     
 -0.167823534462693       5.899140264458835E-002  0.117014542020108     
  0.308673220196769        1.28384921577803      -0.751005573501133     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.73999404141125       -4.31895910525757       8.514665645013940E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.954427646594937        1.37342373560432        1.51434815744118     
**************************************************
     Configuration num.    711
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.03967051389376        7.26445270990017        8.72150750244322     
   6.03652162937216        8.21519057567662        9.20550020209520     
   7.24117115415398        6.96069598692120        8.60394860924920     
   5.41655909879502        7.40214210684695        7.80571277455709     
   9.24052909520890        6.74518389023608        6.59047824631965     
   5.20691319454994        6.08482224885909        9.70384663909187     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6283845439725     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.63593465100717      -0.531942038911356       -1.21921277929485     
 -7.390002544287091E-002  0.908504950848381       0.797411375271256     
  -3.03220097621063       0.566820803829634      -0.492748328898791     
  0.969368181308559      -0.370446505589195       9.350872860602727E-002
 -9.758311848251164E-002  3.570757959907134E-002  0.137505971226946     
 -0.401825220803188      -0.610856845121352       0.683655009275006     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.30317333778297       0.709618320433995       0.234786683846166     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.39163370851671       3.509330941432219E-002 -0.678466733683352     
**************************************************
     Configuration num.    712
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.01140391865095        7.25773120152224        8.72377117818475     
   5.69336668740712        8.34397775755674        9.13657357315414     
   6.99620681612826        7.11190811667312        8.42008785612205     
   5.56593623660001        7.22789335111778        7.69430883177007     
   9.26541981741115        6.79388427955441        6.67238500282616     
   5.22872476840214        6.02945050223444        9.65199051201683     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5703201712251     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.22891033359873        3.32905566162474       -1.20979161338698     
   1.15128867240773       -2.28051985633388      -0.660204667081514     
   2.62223325485578      -0.351517619346351       0.479096987553787     
 -0.272234413864856       8.187652419252656E-002  0.561700782160014     
 -0.150739941887610       3.931073570936786E-002  8.521669592248517E-002
 -0.121011548385395      -0.818601416603902       0.742849580636541     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.36116745678780       -1.84306762339048      -0.886175239974110     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.00707453829618       -1.61936038686125       0.155785026321009     
**************************************************
     Configuration num.    713
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.95252441518151        7.32990682742676        8.68488263976600     
   5.70935104368586        8.27727307188715        9.20672994903149     
   7.19174554528056        7.25240823050081        8.74296364479160     
   5.60537363829697        7.25701147578221        7.70806227836228     
   9.28155055603106        6.77262501067181        6.64843772668663     
   5.21130557054852        6.01754918946790        9.65469088102665     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6499950620025     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.82137737215431       0.416943047955363        2.81655404928256     
 -0.190653115542200      -0.245144535590224      -0.451265678247443     
  -2.99878379702473      -0.127773301734315      -0.551711594781191     
 -0.538332320638715      -2.982250265140150E-002  -1.90577728363699     
 -0.105279519402241       5.752057620174624E-002  0.104165438955925     
  1.069490438960446E-002 -7.087995010986310E-002 -1.336215334389400E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.95015559397330      -0.673364266748041       0.801662821741123     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.119447653884159      -0.258643255106195       0.453193475902265     
**************************************************
     Configuration num.    714
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.99310117995262        7.33831212588004        8.71746534814339     
   5.85085578023527        8.31209132024170        9.21785794142608     
   6.95959483372939        7.25527250903276        8.89706283052783     
   5.68677192914671        7.30028648602128        7.73624358016969     
   9.31268432912777        6.76121993982169        6.60189543896961     
   5.16720746525961        6.01925610639313        9.67382853866623     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4877776214876     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.31452284589336       0.868327382825462        2.75829787132480     
  -1.03801661031853      -3.846264683380102E-002 -0.220285324415979     
   4.90415427853767       -1.30294980163833      -6.213716285636815E-003
 -0.564503161563483      -0.104779315728196       -2.29375868202561     
 -9.629344553447770E-002  5.521774957518764E-002  6.302923487863178E-002
  0.109404689142508       0.521517421076346      -0.302974723459088     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.83770702678200       -1.15443540535310        1.08498585723890     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.37225267386789       0.227544686873366        1.14102691230020     
**************************************************
     Configuration num.    715
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.03060613812927        7.33669615684275        8.77079147165110     
   5.75823063510508        8.32078282772126        9.16055032207257     
   7.21378310924347        7.03763061981289        8.90847377449302     
   5.81894230327670        7.34835207192761        7.60093651776484     
   9.32250591624245        6.76613672225715        6.57621342248394     
   5.11982424538604        6.02850071485855        9.69677767341913     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5643403050663     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.39438531451048       -1.28929850493537       -1.60369024276052     
  8.677476046248063E-002 -6.260991787557962E-002  0.332284327748834     
  -2.77842004944286        1.02725878597512      -0.499557634166340     
  0.240091513641209      -0.478197049846146        2.31692505723497     
 -0.116435070642797       4.147676466009657E-002  0.100471732328507     
  0.174639898777292       0.761361935395849      -0.647320976530523     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.97600533111732       -1.81225550455161       -3.63975440477419     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.687075378088774        1.20319446875998      -0.174576445002186     
**************************************************
     Configuration num.    716
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.07771607761810        7.33071452094654        8.82551657064843     
   5.75409416969022        8.40933940352378        9.11577941697958     
   7.02723769798790        7.01057180058441        8.84852374011690     
   5.91601402456892        7.26484444132070        7.81189049446095     
   9.32088644021490        6.77461540974833        6.57446233477882     
   5.11340471153951        6.02391098037129        9.67099929180607     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.4596519348820     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -3.78975909079235        1.91882788496580        1.67458244510410     
  0.857155021299159       -1.85823951606567       0.171203729322504     
   4.08099084637055      -0.483653956686695        1.01014131165923     
  -1.13374226783000      -0.332829820652925       -2.70213304717308     
 -0.138001491462952       3.826731435261010E-002  9.063811157642498E-002
  0.122542370552501       0.717258100477918      -0.247231372802024     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.53660703454413       -3.12057296065921        1.72980625620626     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.368892198968108       0.296168279945830        1.76832853555723     
**************************************************
     Configuration num.    717
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.08741522261620        7.34605305956104        8.85169242032443     
   5.82515620644713        8.34666796607724        9.14373913668544     
   7.25665744930583        7.06814776974156        8.96119527139995     
   5.64089608868772        7.25249512131036        7.77962733940266     
   9.31669921533348        6.77842001760619        6.58073020065534     
   5.11215973076406        6.01638604355962        9.64669339196203     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5543717483342     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.08775400211782       -2.01636193571724       -2.14963515418167     
 -0.159728068589003       0.471300635945118       0.958967443695109     
  -2.60673218112964       0.735231825398600      -0.660076902684493     
   1.55224191118596       0.163426647316060        1.35311170932636     
 -9.056942753499417E-002  3.964915141737851E-002  0.109755165197492     
  0.218058174897972       0.605291172130914       0.388051997636469     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.26856546802709       -1.06680990079577       -1.53442558275374     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.155862770319240       0.409579461513512       -1.46818031273493     
**************************************************
     Configuration num.    718
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.09092294112937        7.26315983364278        8.81479048954878     
   5.87994128177844        8.21481898835592        9.37276388864228     
   7.11967326881435        7.23029081633115        8.95420513782896     
   5.64986134021601        7.27070760760389        7.87371949473619     
   9.32215645343334        6.81793763098684        6.57137169246399     
   5.11171110558367        6.00084696150267        9.64180342384358     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6205700770261     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.02991592202778        1.52964137993300        2.64863391807379     
 -0.479614107675465      -0.377813798516682      -0.522786411084406     
   2.20905520243033       -1.24758059902409      -0.470589679005474     
  2.798964461707267E-002  0.290249578918301       -2.07748056766157     
 -8.368679847597803E-002  5.238186276023665E-002  7.893764628266121E-002
  0.356982458650342      -0.247166850558279       0.345012148820365     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.16268225649281      -0.565744942233633        1.08324949270046     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.871771614896783      -0.887333800141324       0.470294816182203     
**************************************************
     Configuration num.    719
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.06967906311514        7.23985049215146        8.84935873760957     
   5.74236116154930        8.23555372843608        9.32587094131871     
   7.11553605693531        7.13188573179194        8.79150814028616     
   5.90157708177998        7.46139025775276        7.80720095512620     
   9.29139813814277        6.88890319716210        6.57353242556624     
   5.14035859782574        5.92821529044441        9.65129547685170     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6606315712802     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.68485549555575        2.42248389852224       0.691305833731058     
  0.693216176734753       -1.34574999917597      -0.111144312614599     
   1.75397032678408      -0.651174319956325       0.839052005699918     
  -1.06778124867513      -0.797446387148434      -0.900761425161565     
 -0.131666973335393       5.080295015065652E-002  9.916260410751725E-002
  0.437215644867772       0.321593265790058      -0.618786731441350     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.459469200299050       -2.27101510665489      -0.369478510680021     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.250881626844026       0.356364028813530        1.84783767628847     
**************************************************
     Configuration num.    720
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.08989165893432        7.16946085548306        8.85361768679222     
   5.80986178445549        8.26141197271952        9.20612301730903     
   7.24333077029141        7.26526441014216        8.98907153373480     
   5.78088235630423        7.30314040983797        7.80069854613208     
   9.25427524671845        6.91366647350214        6.60339401354311     
   5.16432109885309        5.92721555179843        9.61395656904386     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5129414473954     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.29608535878365        4.29630915157153      -0.366472092939543     
 -9.552407208193675E-002  -1.82109984796906       0.173345116268328     
  -1.64578814332329       -1.26906145921951      -0.435487271351996     
  0.574317913120809      -0.767306519745952       3.333025297974366E-002
 -7.188178751606197E-002  5.703243626199437E-002  8.428988691820043E-002
 -5.787988025973183E-002 -0.495097548293015       0.512133581663507     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.44955293806752       -1.98958045315853      -0.304719513370542     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -8.979161021973175E-002 -0.465946622620734      -0.669848242507805     
**************************************************
     Configuration num.    721
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.09104641282268        7.22644119338955        8.89624076238979     
   5.90214954891227        8.17796342257614        9.26453495921039     
   7.12337387646908        7.14894314029387        8.99491426920975     
   5.86023591109614        7.44360595573698        7.83694100724363     
   9.23519161269803        6.89704971590753        6.63708493097669     
   5.17864002959784        5.92954640929101        9.55732155163381     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6147805007110     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.612768437482739       0.563964853819080       -2.26671585215626     
  -1.08606770700000        1.87899207405096        1.82401946683991     
   2.15259265996357      -0.968277691158386      -1.867954698024844E-002
  0.147267780726383      -0.927425022585720      -8.563329267772074E-002
 -7.189374485857673E-002  5.053466256837046E-002  7.088829215962032E-002
 -0.529712830454112      -0.594853858185607       0.476263929030771     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.00645016896962        1.68214432221157       0.352789873952023     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.416009097024662       0.985198729014461      -0.478099778285439     
**************************************************
     Configuration num.    722
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.08787810581366        7.26154863440799        8.91176344620910     
   5.85928221589397        8.24526651793786        9.33755225146530     
   7.19229796793142        6.80613954032462        8.89197239979460     
   5.97722558097390        7.32150228481483        7.82086595977771     
   9.21240589951232        6.88992006682861        6.65796445460343     
   5.19039466644362        5.95842702591898        9.53507559691590     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.5707332754116     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   3.47708019597693      -0.511854771230112       -1.84462775904706     
  0.373323196518295      -0.220176875831433       0.419500394301887     
  -1.57289277602981        1.89377999678752       0.485696931080965     
 -0.488729983549606       0.109620017436362      -8.388425927104944E-002
 -0.117914582636820       6.020532537495465E-003  9.552024773813156E-002
  -1.66992011647046       -1.27850895166563       0.926113848280367     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.968116283071662       3.306258953511605E-002  0.111650703119543     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.02170631846972      -0.974812936261725      -4.398922595059540E-002
**************************************************
     Configuration num.    723
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.94211181782069        7.36416388724299        8.81591281331829     
   5.23522271118592        8.13363115352836        9.09468025774728     
   6.97345496390051        7.16776468275199        9.15213145128978     
   6.11422996165593        7.26049676641664        7.71056487145821     
   9.31157644547695        6.93487340985802        6.71819442542231     
   5.20034022544202        5.86271734123555        9.51518929358012     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.6241788532329     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.865400096866753       -1.98061416181413       -1.13001712000755     
  0.589544652219920       0.745257571969664       0.266674696112013     
 -0.102636003339859        1.49432681620408       0.487957588916366     
 -0.724929888988669       1.752010290363932E-002  0.548722887928704     
 -0.143524002081549       3.896138331748623E-002  7.937201527669480E-002
 -0.485199734646383      -0.316506161459818      -0.252271601713578     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.11765013998636       0.150423413840688       -1.13100418009047     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.22732632747905       0.374394685712604       0.831590821332199     
**************************************************
     Configuration num.    724
==================================================
     System name
--------------------------------------------------
     modified                                
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
          6
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     C       1
     H       3
     Cl      2
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   12.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   12.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   12.0000000000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.95734021290107        7.24510073839936        8.74981811574096     
   5.14149676422642        8.07936735978993        8.89539541105008     
   6.97018012668067        7.54532757515963        9.19529969713490     
   6.11485521568882        7.07992476634515        7.73519458906496     
   9.29480404273806        6.93028900473577        6.65990773895619     
   5.22010866059366        5.89556130647874        9.60699427362752     
==================================================
     Total energy (eV)
--------------------------------------------------
  -27.7186752065609     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.608469284127846        2.87492553782573        2.58927812239549     
   1.74367334561631       -1.00714405104423      -0.395963914570097     
  -1.33255815929224      -0.427919716890750      -0.371714077797601     
  0.227349698707318      -0.738525681511085       -2.01427401289602     
 -0.116810945597307       4.423453033365216E-002  5.676812418219222E-002
  8.740341649247532E-002 -0.744097392782471       0.134892474568888     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.35301540476546      -0.378866694512660        1.19670983218101     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.858473238550511      -0.283311155900148      -0.218532134142729     
