                MDALGO =   2
               SCALING =       0
                 CNEXP =     9.000   14.000
           EQUI_REGIME =      0
          SHAKEMAXITER =      1000
              SHAKETOL =   0.100000E-07
          SHAKETOLSOFT =   0.100000E-07
              SHAKESCA =    2.00000000
           RANDOM_SEED =            789202                0                0

   original number of atomic DOF:          3
   number of independent constraints:      1
   number of active DOF:                   2

========================================
         MD step No.       1
========================================

  Atomic velocities initialized by STEP_tb

  SHAKE converged in   24 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.321452E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.558957E+01  0.707107E+00  0.000000E+00  0.395243E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66243320E+01   -0.64843505E+01    0.10743429E-01    0.00000000E+00    0.00000000E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    124.672

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00389  -0.00778   0.00000   0.00000   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.       2
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.381620E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.331790E+01  0.707107E+00  0.215261E-13  0.234611E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65360693E+01   -0.64843499E+01    0.13987523E-02    0.19039546E-03   -0.20120370E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.232

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01556  -0.01556  -0.00389  -0.00778   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.       3
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.383104E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.333080E+01  0.707107E+00  0.705047E-14  0.235523E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65364827E+01   -0.64843489E+01    0.14310253E-02    0.76095607E-03   -0.80464945E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.606

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03500  -0.02332  -0.01556  -0.01556   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.       4
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.384595E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.334377E+01  0.707107E+00 -0.161340E-15  0.236440E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65369007E+01   -0.64843488E+01    0.14869548E-02    0.17096020E-02   -0.18098052E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     17.255

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06219  -0.03106  -0.03500  -0.02332   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.       5
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.386086E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.335673E+01  0.707107E+00 -0.142313E-13  0.237357E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65373206E+01   -0.64843483E+01    0.15683081E-02    0.30328336E-02   -0.32157493E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     18.199

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.09711  -0.03877  -0.06219  -0.03106   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.       6
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.387575E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.336968E+01  0.707107E+00 -0.712803E-14  0.238273E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65377415E+01   -0.64843477E+01    0.16799479E-02    0.47253390E-02   -0.50211407E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     19.495

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.13972  -0.04644  -0.09711  -0.03877   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.       7
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.389058E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.338258E+01  0.707107E+00 -0.181018E-15  0.239185E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65381622E+01   -0.64843473E+01    0.18274728E-02    0.67796642E-02   -0.72241388E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     21.207

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.18997  -0.05406  -0.13972  -0.04644   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.       8
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.390531E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.339539E+01  0.707107E+00 -0.748625E-14  0.240090E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65385816E+01   -0.64843469E+01    0.20186712E-02    0.91856572E-02   -0.98223112E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     23.426

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.24780  -0.06161  -0.18997  -0.05406   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.       9
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.391985E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.340804E+01  0.707107E+00  0.213009E-13  0.240985E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65389974E+01   -0.64843482E+01    0.22654343E-02    0.11929711E-01   -0.12812505E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     26.289

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.31314  -0.06907  -0.24780  -0.06161   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      10
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.393418E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.342050E+01  0.707107E+00 -0.209315E-13  0.241866E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65394071E+01   -0.64843483E+01    0.25807756E-02    0.14993308E-01   -0.16190649E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     29.948

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.38588  -0.07641  -0.31314  -0.06907   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      11
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.394810E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.343262E+01  0.707107E+00  0.141583E-13  0.242723E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65398052E+01   -0.64843476E+01    0.29840199E-02    0.18352614E-01   -0.19951542E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     34.628

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.46589  -0.08361  -0.38588  -0.07641   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      12
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.396154E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.344432E+01  0.707107E+00  0.149620E-13  0.243550E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65401889E+01   -0.64843478E+01    0.35030995E-02    0.21974911E-01   -0.24088529E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     40.652

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.55301  -0.09063  -0.46589  -0.08361   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      13
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.397430E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.345543E+01  0.707107E+00 -0.661261E-14  0.244336E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65405528E+01   -0.64843482E+01    0.41715529E-02    0.25816923E-01   -0.28593042E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     48.409

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.64703  -0.09740  -0.55301  -0.09063   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      14
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.398611E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.346571E+01  0.707107E+00 -0.701383E-14  0.245063E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65408867E+01   -0.64843469E+01    0.50366002E-02    0.29820857E-01   -0.33454045E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     58.447

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.74766  -0.10387  -0.64703  -0.09740   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      15
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.399664E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.347490E+01  0.707107E+00 -0.530221E-15  0.245712E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65411826E+01   -0.64843471E+01    0.61627145E-02    0.33909220E-01   -0.38657252E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     71.515

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.85455  -0.10992  -0.74766  -0.10387   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      16
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.400543E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.348257E+01  0.707107E+00 -0.655627E-14  0.246255E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65414255E+01   -0.64843485E+01    0.76363124E-02    0.37978055E-01   -0.44184062E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     88.615

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.96723  -0.11544  -0.85455  -0.10992   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      17
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.401188E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.348823E+01  0.707107E+00 -0.197436E-13  0.246655E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65415940E+01   -0.64843488E+01    0.95727363E-02    0.41888705E-01   -0.50010129E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    111.086

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.08508  -0.12026  -0.96723  -0.11544   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      18
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.401516E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.349115E+01  0.707107E+00  0.000000E+00  0.246862E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65416680E+01   -0.64843532E+01    0.12125051E-01    0.45457567E-01   -0.56103451E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    140.705

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.20729  -0.12415  -1.08508  -0.12026   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      19
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.401425E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.349044E+01  0.707107E+00 -0.166905E-14  0.246811E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65416044E+01   -0.64843508E+01    0.15491755E-01    0.48445164E-01   -0.62421847E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    179.773

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.33276  -0.12681  -1.20729  -0.12415   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      20
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.400778E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.348492E+01  0.707107E+00 -0.143978E-14  0.246421E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65413774E+01   -0.64843558E+01    0.19922235E-01    0.50547181E-01   -0.68909670E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    231.187

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.46010  -0.12787  -1.33276  -0.12681   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      21
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.399413E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.347319E+01  0.707107E+00 -0.889281E-15  0.245592E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65409302E+01   -0.64843572E+01    0.25712893E-01    0.51393034E-01   -0.75493698E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    298.384

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.58745  -0.12683  -1.46010  -0.12787   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      22
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.397141E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.345362E+01  0.707107E+00 -0.707514E-14  0.244208E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65402193E+01   -0.64843589E+01    0.33182527E-01    0.50563479E-01   -0.82078255E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    385.065

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.71243  -0.12312  -1.58745  -0.12683   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      23
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.393770E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.342452E+01  0.707107E+00 -0.265816E-14  0.242150E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65392035E+01   -0.64843598E+01    0.42610919E-01    0.47644732E-01   -0.88539982E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    494.476

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.83202  -0.11606  -1.71243  -0.12312   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      24
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.389145E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.338457E+01  0.707107E+00  0.230137E-15  0.239325E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65378659E+01   -0.64843608E+01    0.54120136E-01    0.42341133E-01   -0.94723292E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    628.034

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.94255  -0.10501  -1.83202  -0.11606   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      25
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.383233E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.333343E+01  0.707107E+00 -0.451383E-14  0.235709E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65362364E+01   -0.64843649E+01    0.67488552E-01    0.34660201E-01   -0.10043847E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    783.167

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.03978  -0.08944  -1.94255  -0.10501   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      26
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.376205E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.327260E+01  0.707107E+00 -0.343553E-14  0.231408E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65343988E+01   -0.64843706E+01    0.81930699E-01    0.25146004E-01   -0.10546547E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    950.760

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.11911  -0.06921  -2.03978  -0.08944   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      27
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.368504E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.320587E+01  0.707107E+00 -0.250937E-13  0.226689E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65324826E+01   -0.64843743E+01    0.95953508E-01    0.15056185E-01   -0.10956698E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1113.487

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.17609  -0.04475  -2.11911  -0.06921   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      28
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.360835E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.313934E+01  0.707107E+00  0.911588E-14  0.221985E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65306392E+01   -0.64843751E+01    0.10746807E+00    0.62938952E-02   -0.11251303E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1247.108

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.20707  -0.01722  -2.17609  -0.04475   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      29
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.354043E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.308032E+01  0.707107E+00 -0.152674E-13  0.217812E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65290078E+01   -0.64843782E+01    0.11429537E+00    0.93236051E-03   -0.11411510E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1326.335

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.20990   0.01156  -2.20707  -0.01722   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      30
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.348819E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.303482E+01  0.707107E+00 -0.135935E-13  0.214594E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65276834E+01   -0.64843880E+01    0.11494769E+00    0.41986829E-03   -0.11426156E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1333.904

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.18438   0.03949  -2.20990   0.01156   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      31
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.345510E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.300587E+01  0.707107E+00  0.000000E+00  0.212547E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65267221E+01   -0.64843941E+01    0.10927139E+00    0.49029765E-02   -0.11294174E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1268.034

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.13229   0.06469  -2.18438   0.03949   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      32
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.344001E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.299251E+01  0.707107E+00  0.278590E-14  0.211602E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65261477E+01   -0.64843996E+01    0.98525799E-01    0.13152113E-01   -0.11024845E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1143.337

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.05703   0.08582  -2.13229   0.06469   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      33
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.343917E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.299150E+01  0.707107E+00 -0.175961E-13  0.211531E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65259395E+01   -0.64844040E+01    0.84824318E-01    0.23150241E-01   -0.10635755E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    984.339

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.96296   0.10232  -2.05703   0.08582   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      34
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.344773E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.299869E+01  0.707107E+00 -0.109492E-13  0.212039E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65260305E+01   -0.64844089E+01    0.70326798E-01    0.32909026E-01   -0.10149367E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    816.104

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.85468   0.11425  -1.96296   0.10232   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      35
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.346160E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.301051E+01  0.707107E+00 -0.533124E-14  0.212875E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65263294E+01   -0.64844117E+01    0.56661628E-01    0.41025402E-01   -0.95894953E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    657.527

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.73653   0.12205  -1.85468   0.11425   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      36
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.347770E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.302431E+01  0.707107E+00  0.244561E-13  0.213851E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65267455E+01   -0.64844146E+01    0.44747967E-01    0.46821768E-01   -0.89786239E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    519.275

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.61232   0.12638  -1.73653   0.12205   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      37
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.349444E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.303870E+01  0.707107E+00 -0.129473E-13  0.214869E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65272131E+01   -0.64844175E+01    0.34903886E-01    0.50201993E-01   -0.83363862E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    405.040

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.48518   0.12790  -1.61232   0.12638   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      38
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.351084E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.305284E+01  0.707107E+00 -0.115184E-13  0.215868E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65276832E+01   -0.64844167E+01    0.27060396E-01    0.51418195E-01   -0.76790237E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.021

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.35762   0.12722  -1.48518   0.12790   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      39
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.352668E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.306651E+01  0.707107E+00  0.728939E-14  0.216835E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65281398E+01   -0.64844155E+01    0.20958310E-01    0.50872056E-01   -0.70194881E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    243.210

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.23159   0.12484  -1.35762   0.12722   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      40
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.354191E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.307967E+01  0.707107E+00 -0.121314E-14  0.217766E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65285781E+01   -0.64844166E+01    0.16280470E-01    0.48987994E-01   -0.63678609E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    188.926

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.10859   0.12117  -1.23159   0.12484   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      41
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.355666E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.309244E+01  0.707107E+00 -0.165427E-13  0.218668E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65289945E+01   -0.64844158E+01    0.12723166E-01    0.46148988E-01   -0.57318728E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    147.645

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.98974   0.11652  -1.10859   0.12117   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      42
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.357100E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.310486E+01  0.707107E+00 -0.115343E-13  0.219547E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65293950E+01   -0.64844163E+01    0.10026466E-01    0.42673209E-01   -0.51174034E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    116.352

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.87592   0.11112  -0.98974   0.11652   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      43
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.358511E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.311710E+01  0.707107E+00  0.561754E-14  0.220412E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65297850E+01   -0.64844180E+01    0.79814966E-02    0.38812615E-01   -0.45289098E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     92.621

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.76778   0.10516  -0.87592   0.11112   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      44
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.359904E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.312918E+01  0.707107E+00  0.100677E-13  0.221267E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65301652E+01   -0.64844185E+01    0.64265676E-02    0.34761123E-01   -0.39697714E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     74.577

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.66582   0.09877  -0.76778   0.10516   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      45
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.361291E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.314122E+01  0.707107E+00  0.891821E-14  0.222118E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65305399E+01   -0.64844178E+01    0.52389775E-02    0.30665495E-01   -0.34425575E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     60.795

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.57040   0.09205  -0.66582   0.09877   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      46
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.362678E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.315327E+01  0.707107E+00  0.473279E-14  0.222970E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65309122E+01   -0.64844158E+01    0.43272906E-02    0.26635701E-01   -0.29492298E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     50.216

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.48183   0.08508  -0.57040   0.09205   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      47
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.364064E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.316530E+01  0.707107E+00  0.205107E-13  0.223821E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65312847E+01   -0.64844154E+01    0.36237784E-02    0.22753980E-01   -0.24912939E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     42.052

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.40034   0.07791  -0.48183   0.08508   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      48
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.365455E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.317739E+01  0.707107E+00 -0.601893E-14  0.224675E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65316601E+01   -0.64844168E+01    0.30781351E-02    0.19081681E-01   -0.20699114E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     35.720

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.32608   0.07059  -0.40034   0.07791   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      49
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.366853E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.318953E+01  0.707107E+00 -0.450917E-14  0.225534E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65320387E+01   -0.64844193E+01    0.26529050E-02    0.15664659E-01   -0.16859830E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     30.785

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.25921   0.06316  -0.32608   0.07059   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      50
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.368259E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.320175E+01  0.707107E+00 -0.108331E-13  0.226398E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65324183E+01   -0.64844185E+01    0.23190676E-02    0.12537176E-01   -0.13402104E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     26.911

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.19982   0.05562  -0.25921   0.06316   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      51
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.369677E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.321408E+01  0.707107E+00  0.209251E-13  0.227270E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65328034E+01   -0.64844178E+01    0.20566733E-02    0.97247086E-02   -0.10331442E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     23.867

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.14800   0.04802  -0.19982   0.05562   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      52
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.371102E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.322646E+01  0.707107E+00 -0.140197E-13  0.228145E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65331915E+01   -0.64844176E+01    0.18518512E-02    0.72467942E-02   -0.76521737E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     21.490

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.10381   0.04035  -0.14800   0.04802   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      53
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.372534E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.323891E+01  0.707107E+00 -0.347375E-14  0.229025E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65335829E+01   -0.64844177E+01    0.16930484E-02    0.51180937E-02   -0.53676766E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     19.647

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06732   0.03264  -0.10381   0.04035   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      54
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373978E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325146E+01  0.707107E+00  0.343247E-14  0.229913E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65339788E+01   -0.64844180E+01    0.15718545E-02    0.33495672E-02   -0.34805690E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     18.241

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03854   0.02490  -0.06732   0.03264   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      55
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.375430E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.326409E+01  0.707107E+00  0.158326E-13  0.230806E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65343784E+01   -0.64844184E+01    0.14821169E-02    0.19493253E-02   -0.19928493E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     17.199

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01752   0.01714  -0.03854   0.02490   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      56
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.376891E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.327679E+01  0.707107E+00 -0.508951E-14  0.231704E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65347816E+01   -0.64844187E+01    0.14193614E-02    0.92320609E-03   -0.90599664E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.471

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00428   0.00936  -0.01752   0.01714   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      57
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.378361E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.328956E+01  0.707107E+00  0.352524E-14  0.232607E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65351883E+01   -0.64844190E+01    0.13805740E-02    0.27519779E-03   -0.22104548E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.021

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00119   0.00157  -0.00428   0.00936   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      58
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.379837E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.330240E+01  0.707107E+00  0.244499E-13  0.233515E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65355985E+01   -0.64844192E+01    0.13639424E-02    0.77194277E-05    0.61364879E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.828

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00114  -0.00622   0.00119   0.00157   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      59
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.381320E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.331530E+01  0.707107E+00  0.347183E-14  0.234427E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65360118E+01   -0.64844193E+01    0.13686974E-02    0.12178519E-03   -0.59039686E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.883

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01126  -0.01401  -0.00114  -0.00622   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      60
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.382809E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.332824E+01  0.707107E+00  0.143860E-13  0.235342E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65364286E+01   -0.64844207E+01    0.13958974E-02    0.61707326E-03   -0.58218080E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.199

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02916  -0.02179  -0.01126  -0.01401   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      61
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.384301E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.334122E+01  0.707107E+00 -0.431619E-14  0.236260E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65368480E+01   -0.64844218E+01    0.14459051E-02    0.14918311E-02   -0.15076101E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.779

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05482  -0.02954  -0.02916  -0.02179   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      62
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.385792E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.335417E+01  0.707107E+00  0.756647E-14  0.237176E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65372673E+01   -0.64844212E+01    0.15202737E-02    0.27429350E-02   -0.28345034E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     17.642

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.08823  -0.03727  -0.05482  -0.02954   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      63
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.387286E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.336717E+01  0.707107E+00  0.114645E-13  0.238095E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65376888E+01   -0.64844200E+01    0.16235180E-02    0.43655403E-02   -0.45616349E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     18.840

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.12934  -0.04496  -0.08823  -0.03727   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      64
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.388772E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.338009E+01  0.707107E+00  0.406731E-14  0.239009E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65381096E+01   -0.64844191E+01    0.17607379E-02    0.63527784E-02   -0.66873025E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     20.432

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.17811  -0.05260  -0.12934  -0.04496   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      65
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.390250E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.339295E+01  0.707107E+00 -0.155598E-13  0.239918E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65385299E+01   -0.64844183E+01    0.19390758E-02    0.86952564E-02   -0.92092437E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     22.502

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.23450  -0.06017  -0.17811  -0.05260   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      66
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.391713E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.340567E+01  0.707107E+00 -0.684934E-15  0.240817E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65389472E+01   -0.64844174E+01    0.21682338E-02    0.11380358E-01   -0.12124518E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     25.161

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.29842  -0.06766  -0.23450  -0.06017   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      67
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.393154E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.341820E+01  0.707107E+00  0.133066E-13  0.241703E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65393595E+01   -0.64844164E+01    0.24613345E-02    0.14391265E-01   -0.15429345E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     28.562

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.36977  -0.07505  -0.29842  -0.06766   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      68
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.394560E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.343044E+01  0.707107E+00  0.249561E-13  0.242569E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65397631E+01   -0.64844172E+01    0.28377794E-02    0.17705603E-01   -0.19118890E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     32.931

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.44845  -0.08231  -0.36977  -0.07505   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      69
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.395921E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.344228E+01  0.707107E+00  0.000000E+00  0.243406E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65401534E+01   -0.64844184E+01    0.33219324E-02    0.21292994E-01   -0.23186940E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     38.549

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.53430  -0.08938  -0.44845  -0.08231   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      70
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.397221E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.345360E+01  0.707107E+00  0.777514E-14  0.244207E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65405229E+01   -0.64844163E+01    0.39448111E-02    0.25113372E-01   -0.27625505E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     45.777

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.62711  -0.09624  -0.53430  -0.08938   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      71
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.398433E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.346416E+01  0.707107E+00  0.822926E-15  0.244953E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65408663E+01   -0.64844142E+01    0.47504381E-02    0.29113085E-01   -0.32424302E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     55.126

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.72663  -0.10280  -0.62711  -0.09624   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      72
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.399526E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.347369E+01  0.707107E+00 -0.673932E-14  0.245627E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65411745E+01   -0.64844132E+01    0.57984756E-02    0.33220171E-01   -0.37570026E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     67.288

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.83253  -0.10899  -0.72663  -0.10280   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      73
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.400459E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.348184E+01  0.707107E+00  0.217433E-13  0.246203E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65414346E+01   -0.64844138E+01    0.71692334E-02    0.37337988E-01   -0.43045367E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     83.195

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.94436  -0.11468  -0.83253  -0.10899   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      74
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.401176E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.348811E+01  0.707107E+00  0.168261E-14  0.246647E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65416255E+01   -0.64844127E+01    0.89703970E-02    0.41337285E-01   -0.48827677E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    104.097

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.06156  -0.11971  -0.94436  -0.11468   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      75
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.401600E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.349186E+01  0.707107E+00 -0.722228E-14  0.246912E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65417247E+01   -0.64844112E+01    0.11345614E-01    0.45046199E-01   -0.54887192E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    131.660

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.18336  -0.12388  -1.06156  -0.11971   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      76
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.401633E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.349222E+01  0.707107E+00 -0.800302E-14  0.246937E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65417091E+01   -0.64844173E+01    0.14482777E-01    0.48239107E-01   -0.61184656E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    168.065

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.30875  -0.12691  -1.18336  -0.12388   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      77
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.401146E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.348809E+01  0.707107E+00  0.171143E-14  0.246645E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65415268E+01   -0.64844173E+01    0.18620658E-01    0.50626400E-01   -0.67668214E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    216.082

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.43643  -0.12844  -1.30875  -0.12691   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      78
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.399986E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.347813E+01  0.707107E+00 -0.183037E-13  0.245941E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65411350E+01   -0.64844125E+01    0.24048487E-01    0.51850022E-01   -0.74269475E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    279.069

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.56464  -0.12799  -1.43643  -0.12844   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      79
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.397939E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.346050E+01  0.707107E+00 -0.603642E-15  0.244695E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65404887E+01   -0.64844136E+01    0.31087843E-01    0.51494481E-01   -0.80898745E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    360.757

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.69115  -0.12502  -1.56464  -0.12799   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      80
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.394880E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.343412E+01  0.707107E+00 -0.274651E-13  0.242829E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65395570E+01   -0.64844124E+01    0.40042997E-01    0.49129981E-01   -0.87439750E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    464.677

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.81309  -0.11886  -1.69115  -0.12502   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      81
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.390540E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.339663E+01  0.707107E+00  0.217636E-13  0.240178E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65382896E+01   -0.64844123E+01    0.51097206E-01    0.44408657E-01   -0.93744673E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    592.955

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.92694  -0.10884  -1.81309  -0.11886   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      82
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.384914E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.334799E+01  0.707107E+00  0.463511E-14  0.236738E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65367177E+01   -0.64844083E+01    0.64139369E-01    0.37234323E-01   -0.99631234E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    744.302

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.02855  -0.09437  -1.92694  -0.10884   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      83
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.378094E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.328896E+01  0.707107E+00 -0.106707E-13  0.232565E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65349108E+01   -0.64844055E+01    0.78543464E-01    0.27994112E-01   -0.10488467E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    911.454

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.11333  -0.07519  -2.02855  -0.09437   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      84
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.370456E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.322280E+01  0.707107E+00  0.335546E-14  0.227886E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65329896E+01   -0.64844010E+01    0.92986193E-01    0.17769916E-01   -0.10926819E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1079.053

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.17670  -0.05156  -2.11333  -0.07519   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      85
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.362643E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.315504E+01  0.707107E+00 -0.235625E-13  0.223095E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65311050E+01   -0.64843973E+01    0.10547216E+00    0.83547588E-02   -0.11254481E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1223.946

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.21471  -0.02446  -2.17670  -0.05156   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      86
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.355501E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.309301E+01  0.707107E+00  0.289769E-14  0.218709E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65293985E+01   -0.64843897E+01    0.11374012E+00    0.18809114E-02   -0.11451004E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1319.891

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.22474   0.00440  -2.21471  -0.02446   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      87
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.349791E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.304331E+01  0.707107E+00 -0.558012E-14  0.215195E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65279807E+01   -0.64843852E+01    0.11602219E+00    0.60889398E-04   -0.11502866E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1346.373

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.20607   0.03294  -2.22474   0.00440   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      88
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.345966E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.300989E+01  0.707107E+00  0.200501E-13  0.212831E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65269153E+01   -0.64843798E+01    0.11179443E+00    0.34100531E-02   -0.11406337E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1297.313

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.16004   0.05913  -2.20607   0.03294   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      89
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.344041E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.299293E+01  0.707107E+00 -0.883781E-14  0.211632E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65262394E+01   -0.64843744E+01    0.10201791E+00    0.10989208E-01   -0.11168327E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1183.861

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.08974   0.08148  -2.16004   0.05913   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      90
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.343661E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.298935E+01  0.707107E+00  0.115712E-13  0.211379E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65259468E+01   -0.64843731E+01    0.88697462E-01    0.20866554E-01   -0.10804832E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1029.285

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.99938   0.09922  -2.08974   0.08148   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      91
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.344358E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.299515E+01  0.707107E+00 -0.127219E-13  0.211789E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65259754E+01   -0.64843660E+01    0.74081138E-01    0.30946719E-01   -0.10337680E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    859.671

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.89363   0.11229  -1.99938   0.09922   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      92
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.345663E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.300625E+01  0.707107E+00  0.151111E-14  0.212574E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65262406E+01   -0.64843660E+01    0.59985292E-01    0.39634122E-01   -0.97908666E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    696.096

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.77695   0.12107  -1.89363   0.11229   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      93
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.347271E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.302002E+01  0.707107E+00  0.213491E-14  0.213547E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65266433E+01   -0.64843634E+01    0.47510990E-01    0.46073475E-01   -0.91875778E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    551.339

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.65332   0.12619  -1.77695   0.12107   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      94
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.348948E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.303443E+01  0.707107E+00  0.352725E-14  0.214566E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65271041E+01   -0.64843617E+01    0.37102407E-01    0.50050740E-01   -0.85483641E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    430.553

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.52606   0.12832  -1.65332   0.12619   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      95
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.350611E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.304875E+01  0.707107E+00  0.000000E+00  0.215579E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65275811E+01   -0.64843621E+01    0.28758343E-01    0.51760732E-01   -0.78903947E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    333.725

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.39784   0.12811  -1.52606   0.12832   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      96
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.352217E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.306261E+01  0.707107E+00 -0.182593E-14  0.216559E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65280445E+01   -0.64843605E+01    0.22244198E-01    0.51590328E-01   -0.72274459E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    258.132

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.27074   0.12609  -1.39784   0.12811   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      97
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.353761E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.307595E+01  0.707107E+00  0.149005E-13  0.217502E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65284880E+01   -0.64843592E+01    0.17242214E-01    0.49972122E-01   -0.65702793E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    200.086

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.14636   0.12268  -1.27074   0.12609   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      98
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.355249E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.308882E+01  0.707107E+00  0.324188E-14  0.218413E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65289115E+01   -0.64843592E+01    0.13436897E-01    0.47306537E-01   -0.59271613E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    155.928

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.02591   0.11822  -1.14636   0.12268   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      99
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.356696E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.310135E+01  0.707107E+00  0.768970E-14  0.219299E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65293163E+01   -0.64843579E+01    0.10553722E-01    0.43930771E-01   -0.53043815E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    122.470

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.91031   0.11297  -1.02591   0.11822   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     100
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.358113E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.311364E+01  0.707107E+00  0.217933E-14  0.220168E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65297085E+01   -0.64843575E+01    0.83701061E-02    0.40113985E-01   -0.47067053E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     97.130

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.80027   0.10711  -0.91031   0.11297   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     101
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.359511E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.312577E+01  0.707107E+00 -0.131919E-13  0.221025E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65300915E+01   -0.64843575E+01    0.67126519E-02    0.36064238E-01   -0.41377417E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     77.897

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.69631   0.10080  -0.80027   0.10711   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     102
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.360899E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.313782E+01  0.707107E+00 -0.420300E-15  0.221877E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65304668E+01   -0.64843552E+01    0.54493137E-02    0.31939301E-01   -0.36002294E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     63.236

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.59884   0.09414  -0.69631   0.10080   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     103
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.362287E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.314986E+01  0.707107E+00 -0.180318E-14  0.222729E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65308404E+01   -0.64843534E+01    0.44815543E-02    0.27857448E-01   -0.30962555E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     52.006

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.50816   0.08721  -0.59884   0.09414   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     104
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.363672E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.316190E+01  0.707107E+00 -0.153818E-14  0.223580E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65312147E+01   -0.64843541E+01    0.37365016E-02    0.23907088E-01   -0.26274184E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     43.360

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.42452   0.08007  -0.50816   0.08721   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     105
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.365062E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.317397E+01  0.707107E+00  0.491231E-14  0.224434E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65315904E+01   -0.64843554E+01    0.31596053E-02    0.20154141E-01   -0.21949483E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     36.665

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.34809   0.07278  -0.42452   0.08007   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     106
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.366459E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.318611E+01  0.707107E+00 -0.708923E-14  0.225292E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65319662E+01   -0.64843548E+01    0.27106005E-02    0.16647671E-01   -0.17997976E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     31.455

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.27903   0.06535  -0.34809   0.07278   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     107
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.367865E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.319833E+01  0.707107E+00  0.000000E+00  0.226156E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65323461E+01   -0.64843538E+01    0.23586700E-02    0.13424414E-01   -0.14427073E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     27.371

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.21744   0.05783  -0.27903   0.06535   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     108
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.369276E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.321059E+01  0.707107E+00 -0.363900E-13  0.227023E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65327303E+01   -0.64843553E+01    0.20834501E-02    0.10511616E-01   -0.11242580E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     24.177

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.16341   0.05023  -0.21744   0.05783   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     109
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.370701E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.322298E+01  0.707107E+00  0.283674E-13  0.227899E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65331179E+01   -0.64843559E+01    0.18685035E-02    0.79303813E-02   -0.84490375E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     21.683

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.11701   0.04257  -0.16341   0.05023   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     110
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.372133E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.323542E+01  0.707107E+00 -0.125337E-14  0.228779E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65335086E+01   -0.64843553E+01    0.17004874E-02    0.56960237E-02   -0.60499905E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     19.733

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.07830   0.03486  -0.11701   0.04257   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     111
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373575E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324795E+01  0.707107E+00 -0.142375E-13  0.229665E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65339028E+01   -0.64843548E+01    0.15716375E-02    0.38202925E-02   -0.40482094E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     18.238

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04730   0.02712  -0.07830   0.03486   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     112
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.375025E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.326056E+01  0.707107E+00 -0.120141E-13  0.230556E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65343010E+01   -0.64843547E+01    0.14751853E-02    0.23118924E-02   -0.24458186E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     17.119

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02407   0.01935  -0.04730   0.02712   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     113
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.376486E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.327326E+01  0.707107E+00  0.712431E-14  0.231455E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65347037E+01   -0.64843547E+01    0.14063337E-02    0.11771490E-02   -0.12444082E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.320

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00861   0.01157  -0.02407   0.01935   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     114
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.377955E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.328604E+01  0.707107E+00 -0.151972E-13  0.232358E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65351099E+01   -0.64843548E+01    0.13617762E-02    0.42047142E-03   -0.44511313E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.803

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00094   0.00377  -0.00861   0.01157   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     115
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.379431E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.329887E+01  0.707107E+00  0.709249E-14  0.233266E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65355194E+01   -0.64843549E+01    0.13393859E-02    0.44655772E-04   -0.48667810E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.543

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00107  -0.00403  -0.00094   0.00377   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     116
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.380915E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.331177E+01  0.707107E+00  0.306344E-13  0.234177E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65359323E+01   -0.64843549E+01    0.13381118E-02    0.51079843E-04   -0.55441279E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.528

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00900  -0.01183  -0.00107  -0.00403   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     117
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.382401E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.332469E+01  0.707107E+00  0.866927E-14  0.235091E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65363481E+01   -0.64843562E+01    0.13587187E-02    0.43979789E-03   -0.46545453E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.767

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02472  -0.01962  -0.00900  -0.01183   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     118
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.383895E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.333768E+01  0.707107E+00  0.166576E-13  0.236010E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65367665E+01   -0.64843564E+01    0.14013044E-02    0.12094799E-02   -0.12783679E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.261

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04823  -0.02739  -0.02472  -0.01962   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     119
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.385391E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.335069E+01  0.707107E+00 -0.205452E-13  0.236929E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65371870E+01   -0.64843559E+01    0.14670410E-02    0.23574705E-02   -0.24934795E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     17.024

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.07948  -0.03513  -0.04823  -0.02739   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     120
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.386886E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.336369E+01  0.707107E+00 -0.130939E-13  0.237849E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65376086E+01   -0.64843552E+01    0.15599713E-02    0.38795081E-02   -0.41097058E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     18.103

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.11847  -0.04284  -0.07948  -0.03513   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     121
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.388377E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.337666E+01  0.707107E+00  0.491798E-14  0.238766E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65380310E+01   -0.64843548E+01    0.16846988E-02    0.57694428E-02   -0.61255149E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     19.550

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.16515  -0.05051  -0.11847  -0.04284   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     122
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.389862E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.338957E+01  0.707107E+00  0.125570E-13  0.239679E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65384529E+01   -0.64843543E+01    0.18476616E-02    0.80187956E-02   -0.85388503E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     21.441

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.21946  -0.05812  -0.16515  -0.05051   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     123
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.391334E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.340237E+01  0.707107E+00 -0.163423E-13  0.240584E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65388728E+01   -0.64843539E+01    0.20576698E-02    0.10616127E-01   -0.11347025E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     23.878

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.28134  -0.06565  -0.21946  -0.05812   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     124
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.392784E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.341499E+01  0.707107E+00  0.491468E-14  0.241476E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65392881E+01   -0.64843552E+01    0.23280419E-02    0.13546153E-01   -0.14546575E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     27.016

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.35071  -0.07308  -0.28134  -0.06565   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     125
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.394207E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.342736E+01  0.707107E+00  0.141649E-13  0.242351E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65396945E+01   -0.64843559E+01    0.26752041E-02    0.16788097E-01   -0.18133039E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     31.044

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.42744  -0.08039  -0.35071  -0.07308   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     126
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.395588E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.343939E+01  0.707107E+00 -0.708008E-14  0.243201E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65400882E+01   -0.64843550E+01    0.31198455E-02    0.20314632E-01   -0.22100691E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     36.204

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.51141  -0.08754  -0.42744  -0.08039   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     127
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.396913E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.345092E+01  0.707107E+00 -0.147650E-13  0.244017E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65404659E+01   -0.64843544E+01    0.36916143E-02    0.24089243E-01   -0.26442190E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     42.839

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.60243  -0.09449  -0.51141  -0.08754   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     128
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.398160E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.346178E+01  0.707107E+00  0.000000E+00  0.244785E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65408210E+01   -0.64843547E+01    0.44306656E-02    0.28063053E-01   -0.31148099E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     51.415

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.70026  -0.10117  -0.60243  -0.09449   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     129
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.399301E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.347172E+01  0.707107E+00  0.389233E-14  0.245488E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65411441E+01   -0.64843553E+01    0.53909274E-02    0.32170396E-01   -0.36206214E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     62.559

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.80459  -0.10750  -0.70026  -0.10117   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     130
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.400295E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.348039E+01  0.707107E+00  0.235777E-14  0.246101E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65414210E+01   -0.64843548E+01    0.66455591E-02    0.36323254E-01   -0.41600674E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     77.118

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.91503  -0.11338  -0.80459  -0.10750   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     131
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.401092E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.348736E+01  0.707107E+00  0.148213E-13  0.246594E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65416379E+01   -0.64843560E+01    0.82933909E-02    0.40403364E-01   -0.47310751E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     96.240

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.03104  -0.11865  -0.91503  -0.11338   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     132
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.401623E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.349203E+01  0.707107E+00  0.601991E-15  0.246924E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65417706E+01   -0.64843561E+01    0.10465982E-01    0.44253023E-01   -0.53309217E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    121.452

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.15194  -0.12314  -1.03104  -0.11865   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     133
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.401795E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.349361E+01  0.707107E+00 -0.179684E-13  0.247035E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65417956E+01   -0.64843605E+01    0.13337222E-01    0.47663975E-01   -0.59560164E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    154.771

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.27680  -0.12658  -1.15194  -0.12314   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     134
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.401492E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.349106E+01  0.707107E+00 -0.119623E-14  0.246855E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65416690E+01   -0.64843612E+01    0.17130913E-01    0.50366238E-01   -0.66016132E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    198.795

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.40442  -0.12865  -1.27680  -0.12658   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     135
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.400563E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.348311E+01  0.707107E+00  0.000000E+00  0.246293E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65413516E+01   -0.64843623E+01    0.22123520E-01    0.52020783E-01   -0.72614415E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    256.731

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.53319  -0.12890  -1.40442  -0.12865   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     136
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.398826E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.346816E+01  0.707107E+00 -0.125922E-13  0.245236E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65407926E+01   -0.64843626E+01    0.28634045E-01    0.52223904E-01   -0.79272501E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    332.282

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.66104  -0.12680  -1.53319  -0.12890   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     137
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.396087E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.344454E+01  0.707107E+00 -0.117656E-13  0.243566E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65399461E+01   -0.64843620E+01    0.36986088E-01    0.50537498E-01   -0.85882830E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    429.203

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.78530  -0.12172  -1.66104  -0.12680   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     138
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.392149E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.341053E+01  0.707107E+00 -0.106515E-14  0.241161E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65387771E+01   -0.64843625E+01    0.47422705E-01    0.46566672E-01   -0.92307499E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    550.314

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.90263  -0.11296  -1.78530  -0.12172   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     139
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.386908E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.336524E+01  0.707107E+00  0.211913E-14  0.237958E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65372923E+01   -0.64843672E+01    0.59954331E-01    0.40106585E-01   -0.98374346E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    695.737

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.00906  -0.09989  -1.90263  -0.11296   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     140
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.380388E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.330883E+01  0.707107E+00  0.315752E-14  0.233970E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65355319E+01   -0.64843686E+01    0.74142637E-01    0.31362656E-01   -0.10387691E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    860.384

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.10005  -0.08210  -2.00906  -0.09989   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     141
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.372889E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324390E+01  0.707107E+00 -0.205999E-14  0.229378E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65336189E+01   -0.64843756E+01    0.88885274E-01    0.21188682E-01   -0.10858181E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1031.465

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.17094  -0.05967  -2.10005  -0.08210   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     142
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.364985E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.317537E+01  0.707107E+00 -0.278575E-15  0.224533E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65316923E+01   -0.64843789E+01    0.10235253E+00    0.11192113E-01   -0.11224701E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1187.745

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.21745  -0.03335  -2.17094  -0.05967   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     143
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.357487E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.311028E+01  0.707107E+00 -0.407574E-14  0.219930E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65299042E+01   -0.64843805E+01    0.11226856E+00    0.34959406E-02   -0.11465181E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1302.815

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.23645  -0.00464  -2.21745  -0.03335   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     144
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.351230E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.305586E+01  0.707107E+00 -0.178973E-14  0.216082E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65283830E+01   -0.64843892E+01    0.11659079E+00    0.67737475E-04   -0.11563398E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1352.972

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.22656   0.02441  -2.23645  -0.00464   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     145
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.346781E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.301705E+01  0.707107E+00 -0.410110E-14  0.213338E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65271966E+01   -0.64843939E+01    0.11433066E+00    0.18732102E-02   -0.11512289E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1326.744

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.18851   0.05169  -2.22656   0.02441   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     146
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.344285E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.299513E+01  0.707107E+00  0.849740E-14  0.211788E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65263952E+01   -0.64843984E+01    0.10601130E+00    0.83986065E-02   -0.11315546E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1230.203

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.12492   0.07548  -2.18851   0.05169   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     147
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.343480E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.298787E+01  0.707107E+00  0.123872E-13  0.211274E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65259834E+01   -0.64844021E+01    0.93422887E-01    0.17908961E-01   -0.10986776E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1084.121

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.03979   0.09479  -2.12492   0.07548   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     148
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.343910E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.299133E+01  0.707107E+00 -0.938977E-15  0.211519E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65259241E+01   -0.64844071E+01    0.78857764E-01    0.28240360E-01   -0.10546594E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    915.101

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.93773   0.10933  -2.03979   0.09479   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     149
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.345086E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.300130E+01  0.707107E+00  0.857421E-14  0.212224E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65261310E+01   -0.64844124E+01    0.64337538E-01    0.37573845E-01   -0.10018900E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    746.602

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.82336   0.11940  -1.93773   0.10933   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     150
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.346641E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.301460E+01  0.707107E+00 -0.400431E-14  0.213164E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65265032E+01   -0.64844140E+01    0.51201885E-01    0.44814422E-01   -0.94275629E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    594.170

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.70087   0.12558  -1.82336   0.11940   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     151
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.348326E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.302906E+01  0.707107E+00  0.234520E-13  0.214187E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65269569E+01   -0.64844147E+01    0.40080817E-01    0.49573467E-01   -0.87942145E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    465.116

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.57379   0.12856  -1.70087   0.12558   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     152
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.350007E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.304353E+01  0.707107E+00 -0.288034E-14  0.215210E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65274353E+01   -0.64844164E+01    0.31081646E-01    0.51951604E-01   -0.81371931E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    360.685

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.44502   0.12900  -1.57379   0.12856   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     153
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.351640E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.305761E+01  0.707107E+00 -0.770377E-14  0.216206E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65279074E+01   -0.64844169E+01    0.24016340E-01    0.52302977E-01   -0.74713535E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    278.696

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.31679   0.12746  -1.44502   0.12900   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     154
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.353205E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.307114E+01  0.707107E+00  0.153533E-13  0.217162E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65283581E+01   -0.64844160E+01    0.18575438E-01    0.51063638E-01   -0.68083665E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    215.558

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.19085   0.12441  -1.31679   0.12746   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     155
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.354711E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.308417E+01  0.707107E+00  0.532725E-14  0.218083E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65287892E+01   -0.64844179E+01    0.14432472E-01    0.48653754E-01   -0.61572235E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    167.481

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.06853   0.12023  -1.19085   0.12441   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     156
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.356171E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.309681E+01  0.707107E+00 -0.630364E-14  0.218977E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65292000E+01   -0.64844189E+01    0.11294911E-01    0.45434619E-01   -0.55247722E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    131.071

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.95083   0.11518  -1.06853   0.12023   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     157
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.357599E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.310918E+01  0.707107E+00  0.137621E-13  0.219852E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65295955E+01   -0.64844192E+01    0.89217031E-02    0.41697894E-01   -0.49161989E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    103.531

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.83850   0.10947  -0.95083   0.11518   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     158
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.359002E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.312135E+01  0.707107E+00 -0.102949E-13  0.220713E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65299810E+01   -0.64844205E+01    0.71235501E-02    0.37670400E-01   -0.43354261E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     82.665

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.73213   0.10327  -0.83850   0.10947   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     159
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.360396E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.313344E+01  0.707107E+00 -0.103823E-13  0.221568E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65303579E+01   -0.64844187E+01    0.57558274E-02    0.33524668E-01   -0.37854253E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     66.793

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.63214   0.09670  -0.73213   0.10327   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     160
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.361784E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.314550E+01  0.707107E+00  0.205730E-13  0.222420E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65307313E+01   -0.64844166E+01    0.47105083E-02    0.29390213E-01   -0.32684563E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     54.663

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.53888   0.08983  -0.63214   0.09670   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     161
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.363169E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.315753E+01  0.707107E+00 -0.242873E-14  0.223271E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65311048E+01   -0.64844171E+01    0.39075720E-02    0.25363871E-01   -0.27862457E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     45.345

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.45260   0.08274  -0.53888   0.08983   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     162
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.364558E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.316959E+01  0.707107E+00  0.621497E-14  0.224124E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65314808E+01   -0.64844193E+01    0.32871779E-02    0.21517770E-01   -0.23401194E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     38.146

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.37349   0.07548  -0.45260   0.08274   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     163
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.365954E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.318172E+01  0.707107E+00 -0.355444E-14  0.224982E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65318561E+01   -0.64844187E+01    0.28052048E-02    0.17905547E-01   -0.19311018E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     32.553

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.30171   0.06808  -0.37349   0.07548   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     164
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.367357E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.319391E+01  0.707107E+00  0.217595E-13  0.225844E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65322341E+01   -0.64844188E+01    0.24293229E-02    0.14567291E-01   -0.15599882E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     28.191

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.23739   0.06057  -0.30171   0.06808   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     165
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.368767E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.320617E+01  0.707107E+00  0.260455E-14  0.226710E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65326153E+01   -0.64844181E+01    0.21342379E-02    0.11533023E-01   -0.12273990E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     24.767

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.18061   0.05299  -0.23739   0.06057   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     166
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.370191E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.321854E+01  0.707107E+00  0.500729E-14  0.227585E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65330027E+01   -0.64844179E+01    0.19024409E-02    0.88250112E-02   -0.93382099E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     22.077

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.13145   0.04534  -0.18061   0.05299   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     167
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.371620E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.323096E+01  0.707107E+00  0.846680E-14  0.228464E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65333926E+01   -0.64844179E+01    0.17219155E-02    0.64603347E-02   -0.67963638E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     19.982

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.08996   0.03763  -0.13145   0.04534   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     168
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373060E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324348E+01  0.707107E+00 -0.661779E-14  0.229349E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65337866E+01   -0.64844181E+01    0.15826567E-02    0.44517801E-02   -0.46514292E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     18.366

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05620   0.02989  -0.08996   0.03763   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     169
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374509E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325608E+01  0.707107E+00 -0.158152E-13  0.230239E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65341844E+01   -0.64844183E+01    0.14773489E-02    0.28088800E-02   -0.29057023E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     17.144

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03019   0.02212  -0.05620   0.02989   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     170
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.375967E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.326875E+01  0.707107E+00  0.157498E-13  0.231135E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65345858E+01   -0.64844186E+01    0.14006227E-02    0.15386210E-02   -0.15609193E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.253

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01196   0.01434  -0.03019   0.02212   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     171
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.377433E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.328150E+01  0.707107E+00 -0.186298E-13  0.232037E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65349910E+01   -0.64844188E+01    0.13487129E-02    0.64595932E-03   -0.61834480E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.651

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00152   0.00653  -0.01196   0.01434   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     172
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.378908E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.329432E+01  0.707107E+00  0.182641E-13  0.232944E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65353997E+01   -0.64844190E+01    0.13191492E-02    0.13417616E-03   -0.78834562E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.308

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00110  -0.00127  -0.00152   0.00653   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     173
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.380391E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.330721E+01  0.707107E+00  0.108535E-13  0.233855E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65358119E+01   -0.64844190E+01    0.13105472E-02    0.51053555E-05    0.57124183E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.208

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00407  -0.00908   0.00110  -0.00127   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     174
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.381879E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.332015E+01  0.707107E+00  0.905756E-14  0.234770E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65362272E+01   -0.64844189E+01    0.13225053E-02    0.25925870E-03   -0.21061034E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.347

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01706  -0.01688  -0.00407  -0.00908   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     175
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.383372E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.333314E+01  0.707107E+00 -0.103914E-13  0.235688E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65366453E+01   -0.64844188E+01    0.13555773E-02    0.89586135E-03   -0.88184104E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.731

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03783  -0.02467  -0.01706  -0.01688   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     176
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.384869E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.334615E+01  0.707107E+00  0.521573E-14  0.236608E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65370659E+01   -0.64844185E+01    0.14113152E-02    0.19128001E-02   -0.19560228E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.378

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06638  -0.03243  -0.03783  -0.02467   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     177
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.386366E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.335917E+01  0.707107E+00  0.141778E-13  0.237529E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65374881E+01   -0.64844181E+01    0.14923899E-02    0.33064794E-02   -0.34322370E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     17.318

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.10268  -0.04017  -0.06638  -0.03243   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     178
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.387862E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.337218E+01  0.707107E+00  0.439406E-14  0.238449E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65379113E+01   -0.64844176E+01    0.16027975E-02    0.50715714E-02   -0.53091470E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     18.600

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.14670  -0.04786  -0.10268  -0.04017   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     179
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.389352E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.338513E+01  0.707107E+00 -0.527880E-14  0.239365E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65383343E+01   -0.64844170E+01    0.17481731E-02    0.72006359E-02   -0.75849326E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     20.287

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.19838  -0.05550  -0.14670  -0.04786   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     180
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.390832E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.339800E+01  0.707107E+00 -0.604478E-14  0.240275E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65387559E+01   -0.64844162E+01    0.19362478E-02    0.96835722E-02   -0.10257197E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     22.469

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.25767  -0.06308  -0.19838  -0.05550   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     181
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.392295E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.341073E+01  0.707107E+00  0.240010E-13  0.241175E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65391740E+01   -0.64844152E+01    0.21775069E-02    0.12506850E-01   -0.13322838E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     25.269

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.32450  -0.07057  -0.25767  -0.06308   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     182
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.393734E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.342325E+01  0.707107E+00 -0.141729E-13  0.242061E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65395864E+01   -0.64844141E+01    0.24861069E-02    0.15652436E-01   -0.16777876E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     28.850

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.39875  -0.07794  -0.32450  -0.07057   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     183
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.395138E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.343547E+01  0.707107E+00  0.146129E-14  0.242924E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65399898E+01   -0.64844147E+01    0.28828456E-02    0.19096315E-01   -0.20617221E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     33.454

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.48031  -0.08518  -0.39875  -0.07794   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     184
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.396492E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.344725E+01  0.707107E+00 -0.468038E-14  0.243758E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65403782E+01   -0.64844157E+01    0.33940709E-02    0.22805840E-01   -0.24834323E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     39.386

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.56902  -0.09223  -0.48031  -0.08518   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     185
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.397781E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.345847E+01  0.707107E+00  0.831846E-14  0.244551E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65407443E+01   -0.64844134E+01    0.40535834E-02    0.26737820E-01   -0.29420744E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     47.040

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.66466  -0.09904  -0.56902  -0.09223   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     186
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.398974E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.346887E+01  0.707107E+00  0.601595E-14  0.245286E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65410822E+01   -0.64844114E+01    0.49092495E-02    0.30834258E-01   -0.34365596E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     56.969

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.76695  -0.10555  -0.66466  -0.09904   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     187
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.400040E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.347816E+01  0.707107E+00 -0.110164E-13  0.245943E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65413885E+01   -0.64844173E+01    0.60259956E-02    0.35017160E-01   -0.39654746E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     69.928

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.87555  -0.11165  -0.76695  -0.10555   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     188
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.400932E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.348596E+01  0.707107E+00 -0.110980E-13  0.246495E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65416322E+01   -0.64844140E+01    0.74910628E-02    0.39181577E-01   -0.45269745E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     86.930

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.98998  -0.11722  -0.87555  -0.11165   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     189
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.401590E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.349173E+01  0.707107E+00  0.559411E-14  0.246902E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65418013E+01   -0.64844094E+01    0.94218825E-02    0.43187101E-01   -0.51186386E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    109.336

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.10963  -0.12208  -0.98998  -0.11722   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     190
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.401932E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.349476E+01  0.707107E+00  0.184485E-14  0.247117E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65418826E+01   -0.64844168E+01    0.11975770E-01    0.46846833E-01   -0.57372758E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    138.972

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.23368  -0.12602  -1.10963  -0.12208   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     191
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.401848E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.349412E+01  0.707107E+00  0.861330E-14  0.247071E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65418194E+01   -0.64844121E+01    0.15356309E-01    0.49915576E-01   -0.63786646E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    178.201

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.36105  -0.12872  -1.23368  -0.12602   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     192
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.401203E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.348861E+01  0.707107E+00  0.976892E-14  0.246682E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65415928E+01   -0.64844173E+01    0.19821377E-01    0.52080689E-01   -0.70372170E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    230.016

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.49031  -0.12980  -1.36105  -0.12872   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     193
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.399825E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.347677E+01  0.707107E+00  0.123072E-13  0.245845E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65411397E+01   -0.64844177E+01    0.25680152E-01    0.52958525E-01   -0.77055527E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    298.004

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.61959  -0.12876  -1.49031  -0.12980   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     194
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.397518E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.345690E+01  0.707107E+00 -0.402338E-14  0.244440E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65404150E+01   -0.64844167E+01    0.33266509E-01    0.52112546E-01   -0.83739900E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    386.039

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.74647  -0.12499  -1.61959  -0.12876   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     195
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.394078E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.342721E+01  0.707107E+00  0.278462E-13  0.242340E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65393757E+01   -0.64844141E+01    0.42878133E-01    0.49108308E-01   -0.90299991E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    497.577

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.86787  -0.11782  -1.74647  -0.12499   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     196
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.389347E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.338634E+01  0.707107E+00 -0.574757E-14  0.239450E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65380050E+01   -0.64844093E+01    0.54651222E-01    0.43630833E-01   -0.96577171E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    634.197

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.98005  -0.10654  -1.86787  -0.11782   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     197
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.383305E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.333409E+01  0.707107E+00  0.000000E+00  0.235755E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65363390E+01   -0.64844043E+01    0.68364794E-01    0.35680303E-01   -0.10237736E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    793.336

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.07864  -0.09063  -1.98005  -0.10654   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     198
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.376117E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.327186E+01  0.707107E+00  0.000000E+00  0.231356E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65344626E+01   -0.64844011E+01    0.83208472E-01    0.25820535E-01   -0.10747482E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    965.588

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.15892  -0.06993  -2.07864  -0.09063   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     199
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.368209E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.320334E+01  0.707107E+00 -0.201154E-14  0.226511E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65324991E+01   -0.64843954E+01    0.97624878E-01    0.15369457E-01   -0.11162567E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1132.883

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.21632  -0.04487  -2.15892  -0.06993   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     200
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.360345E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.313511E+01  0.707107E+00  0.148702E-13  0.221686E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65306196E+01   -0.64843925E+01    0.10942188E+00    0.63290693E-02   -0.11459346E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1269.780

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.24711  -0.01669  -2.21632  -0.04487   0.00015

           RANDOM_SEED =            789202               12                0

