                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 =            789101                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   22 steps

  >Const_coord
   cc> R    0.85000   0.85000  0.278382E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.121034E+01  0.707107E+00  0.000000E+00 -0.855843E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66108967E+01   -0.66316458E+01    0.27815216E-01    0.00000000E+00    0.00000000E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    322.780

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00025  -0.00050   0.00000   0.00000   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285707E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248440E+01  0.707107E+00  0.341752E-16  0.175674E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371447E+01   -0.66316458E+01    0.24284973E-01    0.79155248E-06   -0.12973212E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.814

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00100  -0.00100  -0.00025  -0.00050   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285760E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248487E+01  0.707107E+00 -0.208772E-13  0.175707E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371559E+01   -0.66316456E+01    0.24321122E-01    0.31176591E-05   -0.51693149E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.233

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00224  -0.00147  -0.00100  -0.00100   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285815E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248534E+01  0.707107E+00  0.136847E-13  0.175740E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371672E+01   -0.66316452E+01    0.24380985E-01    0.68360896E-05   -0.11556502E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.928

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00394  -0.00193  -0.00224  -0.00147   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285857E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248571E+01  0.707107E+00 -0.273513E-15  0.175766E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371757E+01   -0.66316450E+01    0.24464220E-01    0.11717198E-04   -0.20360385E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.894

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00608  -0.00236  -0.00394  -0.00193   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285888E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248598E+01  0.707107E+00 -0.731723E-14  0.175786E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371823E+01   -0.66316458E+01    0.24570006E-01    0.17455841E-04   -0.31444007E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    285.121

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00863  -0.00275  -0.00608  -0.00236   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285907E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248615E+01  0.707107E+00 -0.337757E-15  0.175797E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371861E+01   -0.66316469E+01    0.24696939E-01    0.23688641E-04   -0.44633310E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.594

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01155  -0.00309  -0.00863  -0.00275   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285918E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248625E+01  0.707107E+00  0.239508E-15  0.175804E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371879E+01   -0.66316479E+01    0.24843074E-01    0.30017784E-04   -0.59719442E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    288.290

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01479  -0.00339  -0.01155  -0.00309   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285917E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248625E+01  0.707107E+00  0.151990E-13  0.175804E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371880E+01   -0.66316497E+01    0.25006077E-01    0.36036419E-04   -0.76461960E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    290.182

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01829  -0.00363  -0.01479  -0.00339   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285905E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248614E+01  0.707107E+00 -0.129279E-13  0.175797E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371858E+01   -0.66316511E+01    0.25183210E-01    0.41355955E-04   -0.94592671E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    292.237

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02201  -0.00381  -0.01829  -0.00363   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285879E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248591E+01  0.707107E+00 -0.684941E-15  0.175781E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371792E+01   -0.66316505E+01    0.25371646E-01    0.45632431E-04   -0.11382013E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    294.424

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02588  -0.00393  -0.02201  -0.00381   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285841E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248560E+01  0.707107E+00  0.840658E-14  0.175758E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371705E+01   -0.66316496E+01    0.25568818E-01    0.48586297E-04   -0.13383432E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.712

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02984  -0.00399  -0.02588  -0.00393   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285790E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248515E+01  0.707107E+00  0.110111E-13  0.175726E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371603E+01   -0.66316504E+01    0.25772467E-01    0.50016499E-04   -0.15431083E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    299.075

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03383  -0.00398  -0.02984  -0.00399   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285733E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248466E+01  0.707107E+00 -0.130586E-13  0.175692E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371493E+01   -0.66316525E+01    0.25980081E-01    0.49810642E-04   -0.17491460E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.484

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03777  -0.00391  -0.03383  -0.00398   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285663E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248406E+01  0.707107E+00 -0.191947E-14  0.175649E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371328E+01   -0.66316531E+01    0.26188456E-01    0.47959284E-04   -0.19530406E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    303.903

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04161  -0.00377  -0.03777  -0.00391   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285590E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248342E+01  0.707107E+00 -0.639280E-14  0.175604E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371193E+01   -0.66316586E+01    0.26393781E-01    0.44563536E-04   -0.21513640E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    306.285

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04527  -0.00356  -0.04161  -0.00377   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285507E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248271E+01  0.707107E+00  0.686917E-14  0.175554E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371023E+01   -0.66316624E+01    0.26591706E-01    0.39835455E-04   -0.23407382E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.582

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04870  -0.00329  -0.04527  -0.00356   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285426E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248200E+01  0.707107E+00  0.132805E-13  0.175504E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370832E+01   -0.66316636E+01    0.26777824E-01    0.34088762E-04   -0.25179070E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.742

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05183  -0.00297  -0.04870  -0.00329   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285332E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248119E+01  0.707107E+00 -0.145875E-13  0.175447E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370655E+01   -0.66316674E+01    0.26948150E-01    0.27715169E-04   -0.26798086E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.718

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05461  -0.00259  -0.05183  -0.00297   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285245E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248043E+01  0.707107E+00 -0.107188E-14  0.175393E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370474E+01   -0.66316689E+01    0.27100057E-01    0.21154329E-04   -0.28236409E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.481

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05700  -0.00217  -0.05461  -0.00259   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285146E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247958E+01  0.707107E+00 -0.120155E-13  0.175333E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370253E+01   -0.66316693E+01    0.27231621E-01    0.14853056E-04   -0.29469050E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    316.008

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05894  -0.00171  -0.05700  -0.00217   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285050E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247874E+01  0.707107E+00  0.220458E-13  0.175274E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370064E+01   -0.66316731E+01    0.27340489E-01    0.92440511E-05   -0.30474365E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.271

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06041  -0.00123  -0.05894  -0.00171   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284954E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247791E+01  0.707107E+00 -0.349281E-14  0.175215E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369870E+01   -0.66316774E+01    0.27424707E-01    0.47182994E-05   -0.31234445E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.249

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06138  -0.00071  -0.06041  -0.00123   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284862E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247710E+01  0.707107E+00 -0.130655E-13  0.175158E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369662E+01   -0.66316799E+01    0.27482133E-01    0.15966624E-05   -0.31735436E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.915

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06183  -0.00019  -0.06138  -0.00071   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284773E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247634E+01  0.707107E+00 -0.167702E-13  0.175103E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369503E+01   -0.66316861E+01    0.27510544E-01    0.10927465E-06   -0.31967891E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.245

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06175   0.00034  -0.06183  -0.00019   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284694E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247565E+01  0.707107E+00  0.556390E-14  0.175055E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369339E+01   -0.66316889E+01    0.27509118E-01    0.37217012E-06   -0.31927137E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.228

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06114   0.00087  -0.06175   0.00034   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284628E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247508E+01  0.707107E+00 -0.176524E-14  0.175014E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369181E+01   -0.66316893E+01    0.27478182E-01    0.23761379E-05   -0.31613407E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.869

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06002   0.00138  -0.06114   0.00087   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284570E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247456E+01  0.707107E+00  0.000000E+00  0.174978E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369078E+01   -0.66316933E+01    0.27418434E-01    0.59887743E-05   -0.31031792E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.176

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05839   0.00187  -0.06002   0.00138   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284524E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247417E+01  0.707107E+00  0.114918E-13  0.174950E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368939E+01   -0.66316904E+01    0.27331002E-01    0.10964098E-04   -0.30192120E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.161

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05630   0.00232  -0.05839   0.00187   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284480E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247378E+01  0.707107E+00 -0.194306E-13  0.174923E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368852E+01   -0.66316922E+01    0.27217937E-01    0.16960369E-04   -0.29108773E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    315.849

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05377   0.00274  -0.05630   0.00232   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284482E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247380E+01  0.707107E+00  0.239998E-14  0.174924E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368882E+01   -0.66316959E+01    0.27081729E-01    0.23568618E-04   -0.27800351E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.268

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05085   0.00311  -0.05377   0.00274   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284451E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247353E+01  0.707107E+00  0.157293E-14  0.174905E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368832E+01   -0.66316988E+01    0.26925257E-01    0.30339982E-04   -0.26289262E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.453

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04758   0.00342  -0.05085   0.00311   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284452E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247353E+01  0.707107E+00 -0.106824E-14  0.174905E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368794E+01   -0.66316967E+01    0.26751809E-01    0.36821838E-04   -0.24601246E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.440

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04403   0.00368  -0.04758   0.00342   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284470E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247368E+01  0.707107E+00 -0.585173E-14  0.174916E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368865E+01   -0.66317021E+01    0.26564345E-01    0.42586565E-04   -0.22764838E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.265

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04025   0.00388  -0.04403   0.00368   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284501E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247395E+01  0.707107E+00 -0.881114E-14  0.174934E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368930E+01   -0.66317041E+01    0.26366096E-01    0.47255510E-04   -0.20810878E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    305.964

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03631   0.00401  -0.04025   0.00388   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284540E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247429E+01  0.707107E+00 -0.190434E-14  0.174958E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368989E+01   -0.66317034E+01    0.26160610E-01    0.50528393E-04   -0.18771979E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    303.579

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03226   0.00408  -0.03631   0.00401   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284589E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247471E+01  0.707107E+00  0.258752E-14  0.174988E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369105E+01   -0.66317062E+01    0.25951197E-01    0.52199464E-04   -0.16681950E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.149

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02819   0.00407  -0.03226   0.00408   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284654E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247527E+01  0.707107E+00  0.431534E-14  0.175028E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369237E+01   -0.66317069E+01    0.25741431E-01    0.52167620E-04   -0.14575242E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    298.715

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02415   0.00401  -0.02819   0.00407   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284720E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247584E+01  0.707107E+00 -0.178655E-13  0.175068E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369382E+01   -0.66317084E+01    0.25534859E-01    0.50447308E-04   -0.12486365E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.318

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02021   0.00387  -0.02415   0.00401   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284791E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247645E+01  0.707107E+00 -0.713478E-14  0.175111E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369515E+01   -0.66317073E+01    0.25334728E-01    0.47160468E-04   -0.10449308E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    293.996

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01643   0.00368  -0.02021   0.00387   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284861E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247706E+01  0.707107E+00  0.738981E-14  0.175155E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369675E+01   -0.66317086E+01    0.25144110E-01    0.42529294E-04   -0.84969959E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    291.784

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01288   0.00342  -0.01643   0.00368   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284942E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247776E+01  0.707107E+00 -0.131368E-14  0.175204E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369841E+01   -0.66317081E+01    0.24965802E-01    0.36858140E-04   -0.66607916E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    289.714

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00961   0.00312  -0.01288   0.00342   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285022E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247846E+01  0.707107E+00  0.221439E-13  0.175253E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369993E+01   -0.66317060E+01    0.24802442E-01    0.30514549E-04   -0.49700326E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    287.819

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00668   0.00276  -0.00961   0.00312   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285110E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247922E+01  0.707107E+00  0.769850E-14  0.175307E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370168E+01   -0.66317046E+01    0.24656542E-01    0.23905364E-04   -0.34515968E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.126

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00412   0.00236  -0.00668   0.00276   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285204E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248003E+01  0.707107E+00 -0.799709E-14  0.175365E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370389E+01   -0.66317069E+01    0.24530392E-01    0.17452242E-04   -0.21294903E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.662

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00198   0.00192  -0.00412   0.00236   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285295E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248082E+01  0.707107E+00  0.212971E-13  0.175421E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370571E+01   -0.66317059E+01    0.24425723E-01    0.11563784E-04   -0.10244692E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.447

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00030   0.00145  -0.00198   0.00192   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285395E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248169E+01  0.707107E+00  0.104546E-13  0.175482E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370767E+01   -0.66317048E+01    0.24343603E-01    0.66086304E-05   -0.15375574E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.494

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00091   0.00096  -0.00030   0.00145   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285487E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248249E+01  0.707107E+00  0.116087E-13  0.175538E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370969E+01   -0.66317055E+01    0.24284665E-01    0.28935011E-05    0.46913807E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.810

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00161   0.00045   0.00091   0.00096   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285571E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248322E+01  0.707107E+00  0.242870E-13  0.175590E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371134E+01   -0.66317037E+01    0.24249628E-01    0.64753038E-06    0.83451455E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.404

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00181  -0.00006   0.00161   0.00045   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285653E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248393E+01  0.707107E+00  0.241380E-13  0.175641E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371304E+01   -0.66317027E+01    0.24239159E-01    0.10928495E-07    0.93660869E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.282

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00150  -0.00057   0.00181  -0.00006   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285710E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248443E+01  0.707107E+00  0.581717E-14  0.175676E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371428E+01   -0.66317020E+01    0.24253187E-01    0.10255392E-05    0.77369796E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.445

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00067  -0.00108   0.00150  -0.00057   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285776E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248500E+01  0.707107E+00  0.000000E+00  0.175716E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371556E+01   -0.66316992E+01    0.24291154E-01    0.36331857E-05    0.34809058E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.885

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00065  -0.00156   0.00067  -0.00108   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285822E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248541E+01  0.707107E+00  0.000000E+00  0.175745E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371651E+01   -0.66316960E+01    0.24352498E-01    0.76806555E-05   -0.33396641E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.597

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00244  -0.00203  -0.00065  -0.00156   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285866E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248579E+01  0.707107E+00 -0.323981E-14  0.175772E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371751E+01   -0.66316938E+01    0.24436772E-01    0.12928211E-04   -0.12623795E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.575

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00469  -0.00246  -0.00244  -0.00203   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285902E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248610E+01  0.707107E+00 -0.511393E-14  0.175794E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371812E+01   -0.66316892E+01    0.24543648E-01    0.19060163E-04   -0.24232823E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.815

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00735  -0.00286  -0.00469  -0.00246   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285901E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248610E+01  0.707107E+00  0.149640E-13  0.175794E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371824E+01   -0.66316881E+01    0.24672118E-01    0.25698606E-04   -0.37990895E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.306

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01038  -0.00321  -0.00735  -0.00286   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285925E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248631E+01  0.707107E+00 -0.691382E-14  0.175809E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371882E+01   -0.66316872E+01    0.24820749E-01    0.32428787E-04   -0.53686630E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    288.031

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01375  -0.00351  -0.01038  -0.00321   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285928E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248633E+01  0.707107E+00 -0.139150E-13  0.175810E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371864E+01   -0.66316844E+01    0.24987838E-01    0.38819139E-04   -0.71075475E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    289.970

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01738  -0.00376  -0.01375  -0.00351   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285912E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248620E+01  0.707107E+00 -0.918673E-14  0.175801E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371852E+01   -0.66316865E+01    0.25170334E-01    0.44451716E-04   -0.89882512E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    292.088

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02124  -0.00395  -0.01738  -0.00376   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285887E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248598E+01  0.707107E+00 -0.157621E-14  0.175786E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371801E+01   -0.66316862E+01    0.25364599E-01    0.48960344E-04   -0.10980748E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    294.342

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02525  -0.00407  -0.02124  -0.00395   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285851E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248568E+01  0.707107E+00 -0.185972E-13  0.175764E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371713E+01   -0.66316835E+01    0.25567505E-01    0.52051665E-04   -0.13053075E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.697

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02934  -0.00413  -0.02525  -0.00407   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285802E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248525E+01  0.707107E+00  0.217238E-13  0.175734E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371619E+01   -0.66316825E+01    0.25776084E-01    0.53519436E-04   -0.15171849E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    299.117

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03346  -0.00412  -0.02934  -0.00413   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285749E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248480E+01  0.707107E+00  0.501906E-15  0.175702E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371501E+01   -0.66316794E+01    0.25987233E-01    0.53259006E-04   -0.17302754E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.567

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03754  -0.00404  -0.03346  -0.00412   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285676E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248417E+01  0.707107E+00  0.429259E-14  0.175657E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371342E+01   -0.66316765E+01    0.26197692E-01    0.51274994E-04   -0.19411052E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    304.010

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04151  -0.00389  -0.03754  -0.00404   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285606E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248356E+01  0.707107E+00  0.189945E-14  0.175614E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371192E+01   -0.66316737E+01    0.26404060E-01    0.47684290E-04   -0.21462117E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    306.405

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04530  -0.00369  -0.04151  -0.00389   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285528E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248289E+01  0.707107E+00 -0.132657E-13  0.175566E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371050E+01   -0.66316736E+01    0.26602994E-01    0.42710495E-04   -0.23421998E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.713

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04885  -0.00342  -0.04530  -0.00369   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285440E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248213E+01  0.707107E+00  0.160280E-14  0.175513E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370854E+01   -0.66316707E+01    0.26791149E-01    0.36670402E-04   -0.25257969E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.896

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05210  -0.00309  -0.04885  -0.00342   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285343E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248128E+01  0.707107E+00 -0.336944E-13  0.175453E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370643E+01   -0.66316689E+01    0.26964968E-01    0.29956749E-04   -0.26939074E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.914

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05500  -0.00271  -0.05210  -0.00309   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285248E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248046E+01  0.707107E+00 -0.297557E-14  0.175395E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370465E+01   -0.66316699E+01    0.27120706E-01    0.23015585E-04   -0.28436720E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.721

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05749  -0.00228  -0.05500  -0.00271   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285149E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247960E+01  0.707107E+00 -0.324548E-13  0.175334E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370242E+01   -0.66316667E+01    0.27254871E-01    0.16316931E-04   -0.29725286E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    316.278

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05954  -0.00181  -0.05749  -0.00228   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285051E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247875E+01  0.707107E+00  0.302016E-14  0.175274E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370064E+01   -0.66316671E+01    0.27364537E-01    0.10318496E-04   -0.30782700E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.550

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06110  -0.00131  -0.05954  -0.00181   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284958E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247795E+01  0.707107E+00  0.134007E-13  0.175217E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369870E+01   -0.66316646E+01    0.27447784E-01    0.54311728E-05   -0.31590924E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.516

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06215  -0.00079  -0.06110  -0.00131   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284872E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247719E+01  0.707107E+00 -0.499549E-14  0.175164E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369670E+01   -0.66316607E+01    0.27503797E-01    0.19863864E-05   -0.32136261E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.166

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06268  -0.00026  -0.06215  -0.00079   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284787E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247646E+01  0.707107E+00  0.369785E-14  0.175112E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369512E+01   -0.66316616E+01    0.27532001E-01    0.21571173E-06   -0.32409498E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.494

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06268   0.00028  -0.06268  -0.00026   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284707E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247576E+01  0.707107E+00 -0.100416E-13  0.175063E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369310E+01   -0.66316582E+01    0.27531846E-01    0.23859921E-06   -0.32405996E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.492

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06213   0.00081  -0.06268   0.00028   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284643E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247521E+01  0.707107E+00  0.136273E-13  0.175024E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369189E+01   -0.66316602E+01    0.27502936E-01    0.20541642E-05   -0.32125780E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.156

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06107   0.00133  -0.06213   0.00081   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284572E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247459E+01  0.707107E+00 -0.225116E-14  0.174980E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369065E+01   -0.66316633E+01    0.27444917E-01    0.55391271E-05   -0.31573605E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.483

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05949   0.00182  -0.06107   0.00133   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284541E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247431E+01  0.707107E+00 -0.275874E-14  0.174960E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368958E+01   -0.66316590E+01    0.27358381E-01    0.10451329E-04   -0.30759016E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.479

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05743   0.00229  -0.05949   0.00182   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284498E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247394E+01  0.707107E+00 -0.145983E-13  0.174934E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368889E+01   -0.66316600E+01    0.27245155E-01    0.16447290E-04   -0.29696247E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    316.165

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05494   0.00271  -0.05743   0.00229   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284472E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247371E+01  0.707107E+00 -0.248983E-15  0.174918E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368809E+01   -0.66316562E+01    0.27107954E-01    0.23108268E-04   -0.28403926E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.573

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05204   0.00309  -0.05494   0.00271   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284448E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247350E+01  0.707107E+00  0.260774E-14  0.174903E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368762E+01   -0.66316555E+01    0.26950372E-01    0.29975557E-04   -0.26904623E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.744

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04879   0.00341  -0.05204   0.00309   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284474E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247372E+01  0.707107E+00  0.188867E-14  0.174919E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368843E+01   -0.66316586E+01    0.26775968E-01    0.36587882E-04   -0.25224261E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.720

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04524   0.00368  -0.04879   0.00341   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284465E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247364E+01  0.707107E+00 -0.313371E-14  0.174913E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368807E+01   -0.66316580E+01    0.26587808E-01    0.42509318E-04   -0.23391532E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.537

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04146   0.00388  -0.04524   0.00368   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284502E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247396E+01  0.707107E+00 -0.485098E-14  0.174935E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368916E+01   -0.66316625E+01    0.26388786E-01    0.47354071E-04   -0.21437390E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    306.227

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03751   0.00402  -0.04146   0.00388   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284543E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247431E+01  0.707107E+00 -0.213279E-13  0.174960E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368993E+01   -0.66316625E+01    0.26181805E-01    0.50808567E-04   -0.19394577E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    303.825

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03345   0.00409  -0.03751   0.00402   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284588E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247470E+01  0.707107E+00  0.149936E-13  0.174988E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369075E+01   -0.66316612E+01    0.25970083E-01    0.52649539E-04   -0.17297146E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.368

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02936   0.00410  -0.03345   0.00409   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284646E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247520E+01  0.707107E+00 -0.423353E-14  0.175023E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369173E+01   -0.66316581E+01    0.25757347E-01    0.52761431E-04   -0.15179928E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    298.900

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02529   0.00403  -0.02936   0.00410   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284706E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247572E+01  0.707107E+00  0.413834E-14  0.175060E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369327E+01   -0.66316599E+01    0.25547572E-01    0.51146366E-04   -0.13077924E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.465

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02132   0.00390  -0.02529   0.00403   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284782E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247638E+01  0.707107E+00  0.977323E-14  0.175106E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369489E+01   -0.66316597E+01    0.25344848E-01    0.47923584E-04   -0.11025646E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    294.113

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01752   0.00371  -0.02132   0.00390   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284858E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247704E+01  0.707107E+00 -0.377127E-14  0.175153E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369637E+01   -0.66316589E+01    0.25152718E-01    0.43321551E-04   -0.90564485E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    291.883

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01393   0.00346  -0.01752   0.00371   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284944E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247778E+01  0.707107E+00  0.188241E-14  0.175206E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369817E+01   -0.66316599E+01    0.24973863E-01    0.37652235E-04   -0.72019423E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    289.808

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01062   0.00315  -0.01393   0.00346   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285036E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247858E+01  0.707107E+00  0.000000E+00  0.175262E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370019E+01   -0.66316623E+01    0.24810407E-01    0.31287856E-04   -0.54915551E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    287.911

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00764   0.00280  -0.01062   0.00315   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285131E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247940E+01  0.707107E+00 -0.106707E-13  0.175320E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370193E+01   -0.66316608E+01    0.24663915E-01    0.24634836E-04   -0.39521807E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.211

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00504   0.00240  -0.00764   0.00280   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285225E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248022E+01  0.707107E+00  0.300889E-14  0.175378E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370367E+01   -0.66316585E+01    0.24535927E-01    0.18108985E-04   -0.26079223E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.726

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00286   0.00196  -0.00504   0.00240   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285317E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248101E+01  0.707107E+00  0.253532E-14  0.175434E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370585E+01   -0.66316604E+01    0.24428307E-01    0.12116257E-04   -0.14798386E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.477

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00113   0.00150  -0.00286   0.00196   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285404E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248177E+01  0.707107E+00 -0.678906E-14  0.175488E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370792E+01   -0.66316620E+01    0.24342993E-01    0.70305587E-05   -0.58563702E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.487

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00012   0.00100  -0.00113   0.00150   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285489E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248251E+01  0.707107E+00 -0.674395E-14  0.175540E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370949E+01   -0.66316597E+01    0.24281762E-01    0.31706362E-05    0.60644797E-05

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.776

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00087   0.00050   0.00012   0.00100   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285571E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248322E+01  0.707107E+00  0.304987E-14  0.175590E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371113E+01   -0.66316595E+01    0.24245895E-01    0.77829967E-06    0.44893184E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.360

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00111  -0.00002   0.00087   0.00050   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285649E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248390E+01  0.707107E+00 -0.544313E-14  0.175638E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371293E+01   -0.66316629E+01    0.24235889E-01    0.84986476E-09    0.57332243E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.244

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00084  -0.00053   0.00111  -0.00002   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285722E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248453E+01  0.707107E+00  0.133490E-13  0.175683E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371419E+01   -0.66316625E+01    0.24251233E-01    0.88145440E-06    0.43217020E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.422

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00005  -0.00103   0.00084  -0.00053   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285778E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248502E+01  0.707107E+00 -0.574842E-15  0.175718E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371579E+01   -0.66316687E+01    0.24291156E-01    0.33595563E-05    0.27999869E-05

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.885

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00122  -0.00152   0.00005  -0.00103   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285825E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248543E+01  0.707107E+00  0.125326E-13  0.175746E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371639E+01   -0.66316665E+01    0.24354912E-01    0.72768623E-05   -0.63261969E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.625

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00298  -0.00199  -0.00122  -0.00152   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285869E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248581E+01  0.707107E+00  0.131314E-13  0.175773E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371717E+01   -0.66316661E+01    0.24441445E-01    0.12388108E-04   -0.15391980E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.629

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00518  -0.00242  -0.00298  -0.00199   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285904E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248612E+01  0.707107E+00  0.560507E-15  0.175795E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371809E+01   -0.66316685E+01    0.24549922E-01    0.18375698E-04   -0.26774971E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.888

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00779  -0.00281  -0.00518  -0.00242   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285932E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248636E+01  0.707107E+00  0.354982E-14  0.175813E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371894E+01   -0.66316722E+01    0.24679548E-01    0.24864106E-04   -0.40296684E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.393

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01078  -0.00316  -0.00779  -0.00281   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285934E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248638E+01  0.707107E+00  0.257474E-13  0.175814E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371908E+01   -0.66316748E+01    0.24829018E-01    0.31439993E-04   -0.55743834E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    288.127

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01409  -0.00346  -0.01078  -0.00316   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285919E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248626E+01  0.707107E+00 -0.182925E-13  0.175805E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371862E+01   -0.66316754E+01    0.24996219E-01    0.37677298E-04   -0.72870490E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    290.067

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01768  -0.00371  -0.01409  -0.00346   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285901E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248611E+01  0.707107E+00  0.921722E-14  0.175794E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371831E+01   -0.66316783E+01    0.25178505E-01    0.43168404E-04   -0.91401550E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    292.183

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02148  -0.00389  -0.01768  -0.00371   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285878E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248591E+01  0.707107E+00 -0.516746E-14  0.175780E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371793E+01   -0.66316819E+01    0.25372901E-01    0.47549725E-04   -0.11103710E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    294.438

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02542  -0.00401  -0.02148  -0.00389   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285832E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248552E+01  0.707107E+00 -0.141738E-13  0.175753E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371693E+01   -0.66316834E+01    0.25576310E-01    0.50528945E-04   -0.13145729E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.799

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02946  -0.00406  -0.02542  -0.00401   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285785E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248511E+01  0.707107E+00  0.338492E-14  0.175724E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371585E+01   -0.66316843E+01    0.25785455E-01    0.51900882E-04   -0.15232747E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    299.226

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03352  -0.00405  -0.02946  -0.00406   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285720E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248455E+01  0.707107E+00 -0.172682E-13  0.175684E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371454E+01   -0.66316857E+01    0.25996574E-01    0.51566633E-04   -0.17330354E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.676

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03753  -0.00397  -0.03352  -0.00405   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285659E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248402E+01  0.707107E+00  0.104194E-13  0.175647E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371335E+01   -0.66316867E+01    0.26206202E-01    0.49542533E-04   -0.19403816E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    304.108

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04143  -0.00382  -0.03753  -0.00397   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285583E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248336E+01  0.707107E+00  0.164256E-14  0.175600E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371143E+01   -0.66316836E+01    0.26411459E-01    0.45953431E-04   -0.21418646E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    306.490

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04514  -0.00361  -0.04143  -0.00382   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285490E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248256E+01  0.707107E+00  0.161512E-13  0.175543E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370985E+01   -0.66316879E+01    0.26609600E-01    0.41023633E-04   -0.23341076E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.790

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04862  -0.00334  -0.04514  -0.00361   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285400E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248177E+01  0.707107E+00 -0.241752E-13  0.175488E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370794E+01   -0.66316899E+01    0.26797504E-01    0.35066187E-04   -0.25138507E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.970

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05179  -0.00301  -0.04862  -0.00334   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285304E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248095E+01  0.707107E+00  0.945935E-14  0.175430E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370596E+01   -0.66316931E+01    0.26971542E-01    0.28470211E-04   -0.26780029E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.990

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05461  -0.00263  -0.05179  -0.00301   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285217E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248019E+01  0.707107E+00 -0.129919E-13  0.175376E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370413E+01   -0.66316968E+01    0.27127756E-01    0.21679266E-04   -0.28237008E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.803

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05702  -0.00220  -0.05461  -0.00263   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285128E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247942E+01  0.707107E+00  0.147517E-14  0.175321E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370202E+01   -0.66316974E+01    0.27262168E-01    0.15162769E-04   -0.29483748E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    316.362

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05899  -0.00173  -0.05702  -0.00220   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285036E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247862E+01  0.707107E+00  0.532024E-14  0.175265E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369992E+01   -0.66316976E+01    0.27371560E-01    0.93798443E-05   -0.30498137E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.632

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06046  -0.00123  -0.05899  -0.00173   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284943E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247782E+01  0.707107E+00  0.146502E-13  0.175208E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369828E+01   -0.66317019E+01    0.27453957E-01    0.47396863E-05   -0.31262178E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.588

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06143  -0.00071  -0.06046  -0.00123   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284848E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247699E+01  0.707107E+00 -0.300873E-14  0.175150E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369656E+01   -0.66317053E+01    0.27508118E-01    0.15696076E-05   -0.31762319E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.217

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06187  -0.00017  -0.06143  -0.00071   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284757E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247620E+01  0.707107E+00 -0.388030E-14  0.175094E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369467E+01   -0.66317060E+01    0.27532968E-01    0.93738314E-07   -0.31989648E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.505

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06177   0.00036  -0.06187  -0.00017   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284675E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247548E+01  0.707107E+00  0.108383E-13  0.175043E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369294E+01   -0.66317061E+01    0.27527920E-01    0.41745793E-06   -0.31940079E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.446

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06114   0.00090  -0.06177   0.00036   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284607E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247489E+01  0.707107E+00 -0.131011E-13  0.175001E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369151E+01   -0.66317060E+01    0.27493310E-01    0.25188446E-05   -0.31614441E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.045

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05999   0.00141  -0.06114   0.00090   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284553E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247442E+01  0.707107E+00  0.504939E-14  0.174968E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369015E+01   -0.66317038E+01    0.27430156E-01    0.62515992E-05   -0.31018428E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.312

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05834   0.00190  -0.05999   0.00141   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284502E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247398E+01  0.707107E+00  0.855373E-14  0.174937E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368925E+01   -0.66317057E+01    0.27339848E-01    0.11357231E-04   -0.30162430E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.264

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05621   0.00236  -0.05834   0.00190   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284471E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247371E+01  0.707107E+00 -0.148319E-13  0.174917E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368855E+01   -0.66317057E+01    0.27224203E-01    0.17484121E-04   -0.29061301E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    315.922

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05364   0.00278  -0.05621   0.00236   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284453E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247354E+01  0.707107E+00 -0.345916E-14  0.174906E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368832E+01   -0.66317078E+01    0.27085275E-01    0.24212942E-04   -0.27734066E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.310

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05068   0.00314  -0.05364   0.00278   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284453E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247354E+01  0.707107E+00 -0.178247E-13  0.174906E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368837E+01   -0.66317086E+01    0.26925578E-01    0.31083773E-04   -0.26203581E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.456

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04738   0.00346  -0.05068   0.00314   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284464E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247363E+01  0.707107E+00  0.232340E-13  0.174912E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368823E+01   -0.66317048E+01    0.26748235E-01    0.37630600E-04   -0.24496115E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.398

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04379   0.00372  -0.04738   0.00346   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284481E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247377E+01  0.707107E+00  0.625354E-14  0.174922E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368894E+01   -0.66317083E+01    0.26556599E-01    0.43413844E-04   -0.22640844E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.175

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03998   0.00391  -0.04379   0.00372   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284507E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247400E+01  0.707107E+00 -0.437785E-14  0.174938E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368929E+01   -0.66317057E+01    0.26354132E-01    0.48049967E-04   -0.20669294E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    305.825

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03600   0.00404  -0.03998   0.00391   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284545E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247433E+01  0.707107E+00 -0.235309E-14  0.174961E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369006E+01   -0.66317046E+01    0.26144535E-01    0.51235789E-04   -0.18614775E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    303.393

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03193   0.00410  -0.03600   0.00404   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284590E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247472E+01  0.707107E+00  0.000000E+00  0.174989E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369119E+01   -0.66317052E+01    0.25931399E-01    0.52770500E-04   -0.16511769E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    300.920

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02784   0.00409  -0.03193   0.00410   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284645E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247519E+01  0.707107E+00 -0.131939E-14  0.175022E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369188E+01   -0.66316990E+01    0.25718223E-01    0.52562026E-04   -0.14395339E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    298.446

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02379   0.00401  -0.02784   0.00409   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284709E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247574E+01  0.707107E+00 -0.875348E-14  0.175061E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369365E+01   -0.66317016E+01    0.25508743E-01    0.50635425E-04   -0.12300560E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.015

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01985   0.00387  -0.02379   0.00401   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284783E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247638E+01  0.707107E+00  0.595326E-14  0.175107E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369519E+01   -0.66316998E+01    0.25306557E-01    0.47130111E-04   -0.10261896E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    293.669

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01608   0.00367  -0.01985   0.00387   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284864E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247708E+01  0.707107E+00 -0.919898E-14  0.175156E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369664E+01   -0.66316960E+01    0.25114895E-01    0.42287665E-04   -0.83126116E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    291.444

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01254   0.00340  -0.01608   0.00367   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284952E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247785E+01  0.707107E+00  0.408557E-14  0.175210E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369871E+01   -0.66316970E+01    0.24936579E-01    0.36432301E-04   -0.64842414E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    289.375

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00930   0.00309  -0.01254   0.00340   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285043E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247864E+01  0.707107E+00  0.239845E-13  0.175266E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370057E+01   -0.66316956E+01    0.24774091E-01    0.29947975E-04   -0.48061241E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    287.490

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00639   0.00272  -0.00930   0.00309   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285137E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247946E+01  0.707107E+00  0.414099E-16  0.175324E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370241E+01   -0.66316931E+01    0.24629463E-01    0.23253125E-04   -0.33049946E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    285.811

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00388   0.00231  -0.00639   0.00272   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285230E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248026E+01  0.707107E+00  0.367698E-14  0.175381E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370416E+01   -0.66316899E+01    0.24504390E-01    0.16773221E-04   -0.20046494E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.360

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00179   0.00186  -0.00388   0.00231   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285325E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248108E+01  0.707107E+00  0.137385E-13  0.175439E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370608E+01   -0.66316874E+01    0.24400445E-01    0.10916787E-04   -0.92566772E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.154

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00016   0.00139  -0.00179   0.00186   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285414E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248185E+01  0.707107E+00  0.126175E-13  0.175493E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370820E+01   -0.66316879E+01    0.24318977E-01    0.60522351E-05   -0.85152460E-05

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.208

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00097   0.00089  -0.00016   0.00139   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285506E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248265E+01  0.707107E+00 -0.696029E-14  0.175550E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370990E+01   -0.66316831E+01    0.24260988E-01    0.24861221E-05    0.50349162E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.535

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00161   0.00038   0.00097   0.00089   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285590E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248338E+01  0.707107E+00 -0.654900E-14  0.175602E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371156E+01   -0.66316790E+01    0.24227120E-01    0.44539965E-06    0.83072309E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.142

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00172  -0.00014   0.00161   0.00038   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285676E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248413E+01  0.707107E+00 -0.763134E-15  0.175655E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371369E+01   -0.66316787E+01    0.24217882E-01    0.64627538E-07    0.89096925E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.035

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00132  -0.00066   0.00172  -0.00014   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285746E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248474E+01  0.707107E+00  0.147200E-13  0.175698E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371495E+01   -0.66316733E+01    0.24233856E-01    0.13782886E-05    0.68271002E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.221

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00040  -0.00117   0.00132  -0.00066   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285808E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248528E+01  0.707107E+00  0.232498E-14  0.175736E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371616E+01   -0.66316694E+01    0.24275378E-01    0.43163498E-05    0.20857374E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.702

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00101  -0.00166   0.00040  -0.00117   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285864E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248577E+01  0.707107E+00 -0.263398E-13  0.175771E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371753E+01   -0.66316693E+01    0.24342234E-01    0.87055297E-05   -0.52460733E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.478

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00291  -0.00213  -0.00101  -0.00166   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285902E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248610E+01  0.707107E+00 -0.125065E-13  0.175794E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371823E+01   -0.66316669E+01    0.24433311E-01    0.14278198E-04   -0.15058327E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.535

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00526  -0.00257  -0.00291  -0.00213   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285930E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248635E+01  0.707107E+00 -0.112028E-13  0.175812E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371875E+01   -0.66316645E+01    0.24546690E-01    0.20691669E-04   -0.27201165E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.851

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00802  -0.00296  -0.00526  -0.00257   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285945E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248648E+01  0.707107E+00  0.856236E-14  0.175820E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371897E+01   -0.66316613E+01    0.24680225E-01    0.27552115E-04   -0.41488037E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.400

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01116  -0.00331  -0.00802  -0.00296   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285951E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248653E+01  0.707107E+00  0.132353E-13  0.175825E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371926E+01   -0.66316594E+01    0.24832024E-01    0.34439206E-04   -0.57699229E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    288.162

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01462  -0.00361  -0.01116  -0.00331   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285946E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248649E+01  0.707107E+00 -0.919455E-14  0.175821E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371936E+01   -0.66316577E+01    0.25000637E-01    0.40926847E-04   -0.75584979E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    290.119

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01835  -0.00385  -0.01462  -0.00361   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285928E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248634E+01  0.707107E+00  0.216900E-14  0.175811E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371884E+01   -0.66316530E+01    0.25184645E-01    0.46602939E-04   -0.94867862E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    292.254

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02229  -0.00403  -0.01835  -0.00385   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285903E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248613E+01  0.707107E+00  0.314816E-14  0.175796E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371816E+01   -0.66316493E+01    0.25381900E-01    0.51092847E-04   -0.11524512E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    294.543

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02638  -0.00415  -0.02229  -0.00403   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285859E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248575E+01  0.707107E+00 -0.556640E-14  0.175769E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371744E+01   -0.66316505E+01    0.25589580E-01    0.54089879E-04   -0.13639222E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.953

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03055  -0.00420  -0.02638  -0.00415   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285818E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248539E+01  0.707107E+00 -0.137161E-13  0.175744E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371660E+01   -0.66316508E+01    0.25804153E-01    0.55376578E-04   -0.15796747E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    299.443

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03474  -0.00418  -0.03055  -0.00420   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     161
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285754E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248484E+01  0.707107E+00  0.433794E-14  0.175705E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371495E+01   -0.66316476E+01    0.26021287E-01    0.54850293E-04   -0.17961783E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.963

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03887  -0.00409  -0.03474  -0.00418   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     162
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285685E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248425E+01  0.707107E+00  0.111400E-13  0.175663E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371384E+01   -0.66316501E+01    0.26236688E-01    0.52534570E-04   -0.20098608E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    304.462

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04288  -0.00393  -0.03887  -0.00409   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     163
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285597E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248348E+01  0.707107E+00  0.428440E-14  0.175609E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371204E+01   -0.66316492E+01    0.26446637E-01    0.48575325E-04   -0.22171784E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    306.899

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04670  -0.00371  -0.04288  -0.00393   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     164
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285514E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248277E+01  0.707107E+00  0.686359E-15  0.175558E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371011E+01   -0.66316455E+01    0.26647793E-01    0.43226713E-04   -0.24146771E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    309.233

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05027  -0.00342  -0.04670  -0.00371   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     165
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285417E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248192E+01  0.707107E+00 -0.198636E-13  0.175498E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370818E+01   -0.66316448E+01    0.26836936E-01    0.36836167E-04   -0.25990477E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    311.428

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05352  -0.00308  -0.05027  -0.00342   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     166
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285328E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248116E+01  0.707107E+00 -0.140682E-13  0.175444E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370650E+01   -0.66316452E+01    0.27011004E-01    0.29822414E-04   -0.27671785E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    313.448

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05640  -0.00268  -0.05352  -0.00308   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     167
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285229E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248030E+01  0.707107E+00 -0.733952E-14  0.175384E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370410E+01   -0.66316415E+01    0.27166842E-01    0.22649846E-04   -0.29162058E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    315.256

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05886  -0.00224  -0.05640  -0.00268   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     168
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285131E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247945E+01  0.707107E+00  0.576497E-15  0.175323E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370214E+01   -0.66316424E+01    0.27301194E-01    0.15801275E-04   -0.30435661E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    316.815

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06087  -0.00176  -0.05886  -0.00224   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     169
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285031E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247858E+01  0.707107E+00 -0.489127E-16  0.175262E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369989E+01   -0.66316409E+01    0.27410936E-01    0.97450430E-05   -0.31470492E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.089

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06237  -0.00125  -0.06087  -0.00176   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     170
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284937E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247776E+01  0.707107E+00 -0.344763E-16  0.175204E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369819E+01   -0.66316434E+01    0.27493618E-01    0.49008918E-05   -0.32248498E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.048

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06335  -0.00071  -0.06237  -0.00125   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     171
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284847E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247698E+01  0.707107E+00 -0.143491E-13  0.175149E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369658E+01   -0.66316459E+01    0.27547614E-01    0.16056493E-05   -0.32756078E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.675

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06379  -0.00017  -0.06335  -0.00071   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     172
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284759E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247622E+01  0.707107E+00  0.765487E-14  0.175095E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369460E+01   -0.66316443E+01    0.27571828E-01    0.88993564E-07   -0.32984348E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.956

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06369   0.00038  -0.06379  -0.00017   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     173
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284680E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247553E+01  0.707107E+00  0.471174E-15  0.175046E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369271E+01   -0.66316417E+01    0.27565807E-01    0.45650551E-06   -0.32929326E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.886

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06304   0.00092  -0.06369   0.00038   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     174
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284613E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247495E+01  0.707107E+00  0.728920E-14  0.175005E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369156E+01   -0.66316441E+01    0.27529882E-01    0.26820095E-05   -0.32592003E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.469

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06185   0.00145  -0.06304   0.00092   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     175
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284557E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247445E+01  0.707107E+00  0.110922E-14  0.174970E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369045E+01   -0.66316453E+01    0.27465117E-01    0.66106882E-05   -0.31978288E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.718

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06015   0.00195  -0.06185   0.00145   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     176
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284511E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247405E+01  0.707107E+00  0.770963E-15  0.174942E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368925E+01   -0.66316441E+01    0.27373077E-01    0.11972248E-04   -0.31098834E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.649

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05796   0.00242  -0.06015   0.00195   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     177
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284473E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247372E+01  0.707107E+00  0.916007E-14  0.174918E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368864E+01   -0.66316476E+01    0.27255335E-01    0.18401530E-04   -0.29968784E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    316.283

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05533   0.00285  -0.05796   0.00242   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     178
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284452E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247353E+01  0.707107E+00  0.758427E-16  0.174905E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368798E+01   -0.66316470E+01    0.27113711E-01    0.25460463E-04   -0.28607506E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.640

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05229   0.00322  -0.05533   0.00285   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     179
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284444E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247346E+01  0.707107E+00 -0.156227E-13  0.174900E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368807E+01   -0.66316505E+01    0.26950454E-01    0.32668859E-04   -0.27038297E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.745

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04891   0.00355  -0.05229   0.00322   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     180
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284451E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247352E+01  0.707107E+00 -0.224405E-13  0.174904E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368815E+01   -0.66316497E+01    0.26768451E-01    0.39534178E-04   -0.25288015E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.633

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04523   0.00381  -0.04891   0.00355   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     181
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284461E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247361E+01  0.707107E+00 -0.158492E-13  0.174911E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368858E+01   -0.66316516E+01    0.26572004E-01    0.45591096E-04   -0.23386602E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.353

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04132   0.00401  -0.04523   0.00381   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     182
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284485E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247381E+01  0.707107E+00  0.132780E-13  0.174925E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368878E+01   -0.66316494E+01    0.26365724E-01    0.50444600E-04   -0.21366375E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    305.960

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03725   0.00414  -0.04132   0.00401   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     183
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284524E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247414E+01  0.707107E+00  0.767408E-15  0.174948E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66368964E+01   -0.66316519E+01    0.26153720E-01    0.53790499E-04   -0.19261270E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    303.499

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03308   0.00420  -0.03725   0.00414   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     184
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284576E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247459E+01  0.707107E+00 -0.670406E-14  0.174980E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369094E+01   -0.66316571E+01    0.25939670E-01    0.55432842E-04   -0.17106167E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.016

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02889   0.00419  -0.03308   0.00420   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     185
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284633E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247509E+01  0.707107E+00 -0.104651E-13  0.175015E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369202E+01   -0.66316600E+01    0.25726656E-01    0.55287874E-04   -0.14936280E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    298.544

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02473   0.00412  -0.02889   0.00419   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     186
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284703E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247569E+01  0.707107E+00 -0.116671E-13  0.175058E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369329E+01   -0.66316619E+01    0.25517277E-01    0.53382956E-04   -0.12786656E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.114

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02068   0.00398  -0.02473   0.00412   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     187
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284785E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247640E+01  0.707107E+00 -0.182808E-13  0.175108E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369515E+01   -0.66316663E+01    0.25314026E-01    0.49848964E-04   -0.10691743E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    293.755

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01680   0.00378  -0.02068   0.00398   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     188
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284876E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247719E+01  0.707107E+00  0.206015E-13  0.175164E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369702E+01   -0.66316676E+01    0.25119894E-01    0.44914558E-04   -0.86849808E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    291.502

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01315   0.00352  -0.01680   0.00378   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     189
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284965E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247796E+01  0.707107E+00 -0.607524E-14  0.175218E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66369860E+01   -0.66316663E+01    0.24938583E-01    0.38897718E-04   -0.67983099E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    289.398

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00979   0.00320  -0.01315   0.00352   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     190
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285046E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247866E+01  0.707107E+00  0.101559E-13  0.175268E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370059E+01   -0.66316713E+01    0.24773581E-01    0.32190572E-04   -0.50615618E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    287.484

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00677   0.00283  -0.00979   0.00320   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     191
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285135E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247943E+01  0.707107E+00 -0.927300E-14  0.175322E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370226E+01   -0.66316726E+01    0.24627500E-01    0.25225119E-04   -0.35018852E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    285.789

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00415   0.00242  -0.00677   0.00283   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     192
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285225E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248021E+01  0.707107E+00 -0.124166E-13  0.175377E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370432E+01   -0.66316780E+01    0.24502055E-01    0.18442704E-04   -0.21433158E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.333

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00195   0.00198  -0.00415   0.00242   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     193
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285323E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248107E+01  0.707107E+00 -0.182722E-13  0.175438E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370619E+01   -0.66316799E+01    0.24398152E-01    0.12262140E-04   -0.10064941E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.127

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00021   0.00150  -0.00195   0.00198   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     194
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285402E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248175E+01  0.707107E+00  0.647567E-14  0.175486E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370814E+01   -0.66316862E+01    0.24316790E-01    0.70571338E-05   -0.10851602E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.183

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00104   0.00100  -0.00021   0.00150   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     195
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285479E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248242E+01  0.707107E+00  0.248333E-13  0.175534E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66370956E+01   -0.66316871E+01    0.24258882E-01    0.31398238E-05    0.53723113E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.511

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00178   0.00049   0.00104   0.00100   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     196
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285555E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248308E+01  0.707107E+00  0.466403E-14  0.175580E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371088E+01   -0.66316867E+01    0.24225099E-01    0.74201679E-06    0.92121917E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.119

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00201  -0.00003   0.00178   0.00049   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     197
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285641E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248382E+01  0.707107E+00 -0.164867E-13  0.175633E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371295E+01   -0.66316915E+01    0.24216048E-01    0.37563324E-08    0.10378894E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.014

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00171  -0.00055   0.00201  -0.00003   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     198
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285718E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248450E+01  0.707107E+00  0.186582E-14  0.175681E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371429E+01   -0.66316901E+01    0.24231744E-01    0.96442785E-06    0.88575261E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.196

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00090  -0.00106   0.00171  -0.00055   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     199
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285772E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248497E+01  0.707107E+00  0.000000E+00  0.175714E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371587E+01   -0.66316958E+01    0.24272107E-01    0.35609003E-05    0.46739133E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.664

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00041  -0.00156   0.00090  -0.00106   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     200
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285811E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248530E+01  0.707107E+00  0.119051E-13  0.175738E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66371635E+01   -0.66316938E+01    0.24337029E-01    0.76300394E-05   -0.21055305E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.418

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00220  -0.00203  -0.00041  -0.00156   0.00015

           RANDOM_SEED =            789101               12                0

