                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    0.80000   0.80000  0.401336E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.174495E+01  0.707107E+00  0.000000E+00 -0.123387E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67203653E+01   -0.67334887E+01    0.27810000E-01    0.00000000E+00    0.00000000E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    322.720

  >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   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325424E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141491E+01  0.707107E+00  0.285277E-13  0.100049E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188722E+01   -0.67334887E+01    0.24284864E-01    0.79129798E-06   -0.12971127E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.812

  >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   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325472E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141512E+01  0.707107E+00 -0.141224E-13  0.100064E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188751E+01   -0.67334882E+01    0.24320748E-01    0.31170824E-05   -0.51686596E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.229

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00223  -0.00147  -0.00100  -0.00100   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325530E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141537E+01  0.707107E+00  0.326853E-15  0.100082E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188784E+01   -0.67334874E+01    0.24380299E-01    0.68360435E-05   -0.11555596E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.920

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00394  -0.00193  -0.00223  -0.00147   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325561E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141551E+01  0.707107E+00  0.000000E+00  0.100092E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188799E+01   -0.67334869E+01    0.24463338E-01    0.11719398E-04   -0.20359934E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.884

  >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   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325568E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141554E+01  0.707107E+00  0.285699E-13  0.100094E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188806E+01   -0.67334879E+01    0.24569179E-01    0.17461653E-04   -0.31445039E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    285.112

  >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   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325551E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141547E+01  0.707107E+00  0.794786E-15  0.100089E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188792E+01   -0.67334891E+01    0.24696395E-01    0.23698002E-04   -0.44636758E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.588

  >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   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325520E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141534E+01  0.707107E+00  0.542008E-14  0.100079E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188770E+01   -0.67334906E+01    0.24842916E-01    0.30028884E-04   -0.59725769E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    288.288

  >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   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325472E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141513E+01  0.707107E+00  0.265331E-13  0.100065E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188743E+01   -0.67334927E+01    0.25006228E-01    0.36046494E-04   -0.76470988E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    290.183

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01830  -0.00363  -0.01479  -0.00339   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325412E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141487E+01  0.707107E+00  0.522061E-14  0.100046E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188709E+01   -0.67334942E+01    0.25183551E-01    0.41362875E-04   -0.94603707E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    292.241

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02202  -0.00381  -0.01830  -0.00363   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325336E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141454E+01  0.707107E+00 -0.137214E-13  0.100023E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188654E+01   -0.67334939E+01    0.25372247E-01    0.45634409E-04   -0.11383217E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    294.431

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02589  -0.00393  -0.02202  -0.00381   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325249E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141416E+01  0.707107E+00 -0.399998E-15  0.999964E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188594E+01   -0.67334935E+01    0.25569908E-01    0.48579985E-04   -0.13384591E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.725

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02985  -0.00399  -0.02589  -0.00393   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325133E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141366E+01  0.707107E+00  0.000000E+00  0.999609E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188530E+01   -0.67334948E+01    0.25774152E-01    0.49996669E-04   -0.15431971E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    299.095

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03383  -0.00398  -0.02985  -0.00399   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325008E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141312E+01  0.707107E+00  0.772778E-14  0.999228E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188464E+01   -0.67334975E+01    0.25982198E-01    0.49772860E-04   -0.17491753E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.509

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03777  -0.00390  -0.03383  -0.00398   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324860E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141248E+01  0.707107E+00  0.236062E-13  0.998773E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188358E+01   -0.67334984E+01    0.26190607E-01    0.47902268E-04   -0.19529709E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    303.928

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04160  -0.00376  -0.03777  -0.00390   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324706E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141181E+01  0.707107E+00  0.137452E-13  0.998303E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188278E+01   -0.67335025E+01    0.26395292E-01    0.44490976E-04   -0.21511550E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    306.303

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04526  -0.00356  -0.04160  -0.00376   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324544E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141111E+01  0.707107E+00 -0.424241E-14  0.997806E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188188E+01   -0.67335060E+01    0.26592075E-01    0.39757747E-04   -0.23403600E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.586

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04869  -0.00329  -0.04526  -0.00356   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324395E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141047E+01  0.707107E+00 -0.925505E-14  0.997350E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188068E+01   -0.67335052E+01    0.26777232E-01    0.34016451E-04   -0.25173487E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.735

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05182  -0.00297  -0.04869  -0.00329   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324235E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140977E+01  0.707107E+00  0.346111E-14  0.996858E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187958E+01   -0.67335057E+01    0.26947313E-01    0.27653723E-04   -0.26790748E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.709

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05459  -0.00259  -0.05182  -0.00297   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324081E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140910E+01  0.707107E+00  0.251480E-14  0.996386E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187877E+01   -0.67335081E+01    0.27098923E-01    0.21102813E-04   -0.28227402E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.468

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05697  -0.00217  -0.05459  -0.00259   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323929E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140844E+01  0.707107E+00  0.220671E-13  0.995920E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187809E+01   -0.67335111E+01    0.27229273E-01    0.14815191E-04   -0.29458509E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    315.981

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05892  -0.00171  -0.05697  -0.00217   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323771E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140776E+01  0.707107E+00 -0.634636E-14  0.995435E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187738E+01   -0.67335146E+01    0.27336455E-01    0.92239110E-05   -0.30462624E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.224

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06039  -0.00122  -0.05892  -0.00171   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323637E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140718E+01  0.707107E+00  0.117166E-13  0.995024E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187651E+01   -0.67335156E+01    0.27418810E-01    0.47151443E-05   -0.31222115E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.180

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06136  -0.00071  -0.06039  -0.00122   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323512E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140663E+01  0.707107E+00 -0.645135E-14  0.994640E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187567E+01   -0.67335171E+01    0.27474521E-01    0.16041881E-05   -0.31723434E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.827

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06181  -0.00019  -0.06136  -0.00071   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323433E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140629E+01  0.707107E+00  0.103312E-13  0.994397E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187523E+01   -0.67335201E+01    0.27502136E-01    0.11428698E-06   -0.31957416E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.147

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06173   0.00034  -0.06181  -0.00019   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323339E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140588E+01  0.707107E+00 -0.328022E-14  0.994108E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187481E+01   -0.67335240E+01    0.27500702E-01    0.35756130E-06   -0.31919518E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.130

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06114   0.00086  -0.06173   0.00034   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323302E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140572E+01  0.707107E+00 -0.283938E-13  0.993993E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187447E+01   -0.67335249E+01    0.27469877E-01    0.23251611E-05   -0.31609976E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.773

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06002   0.00137  -0.06114   0.00086   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323235E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140543E+01  0.707107E+00 -0.193243E-14  0.993787E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187397E+01   -0.67335256E+01    0.27410387E-01    0.58859631E-05   -0.31033861E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.082

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05841   0.00185  -0.06002   0.00137   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323244E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140546E+01  0.707107E+00 -0.194893E-13  0.993812E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187412E+01   -0.67335281E+01    0.27323693E-01    0.10796935E-04   -0.30200960E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.076

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05633   0.00231  -0.05841   0.00185   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323209E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140531E+01  0.707107E+00  0.997885E-14  0.993703E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187395E+01   -0.67335300E+01    0.27211786E-01    0.16722498E-04   -0.29125534E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    315.778

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05382   0.00272  -0.05633   0.00231   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323233E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140541E+01  0.707107E+00  0.245209E-13  0.993776E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187388E+01   -0.67335298E+01    0.27077115E-01    0.23259702E-04   -0.27825993E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.215

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05091   0.00309  -0.05382   0.00272   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323242E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140545E+01  0.707107E+00 -0.191946E-14  0.993804E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187401E+01   -0.67335325E+01    0.26922278E-01    0.29968410E-04   -0.26324492E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.418

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04767   0.00340  -0.05091   0.00309   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323296E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140569E+01  0.707107E+00  0.147363E-14  0.993969E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187450E+01   -0.67335362E+01    0.26750066E-01    0.36399134E-04   -0.24646503E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.420

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04414   0.00366  -0.04767   0.00340   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323350E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140592E+01  0.707107E+00 -0.717038E-15  0.994133E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187459E+01   -0.67335358E+01    0.26563498E-01    0.42125092E-04   -0.22820358E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.255

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04038   0.00386  -0.04414   0.00366   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323430E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140626E+01  0.707107E+00  0.124682E-13  0.994378E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187484E+01   -0.67335348E+01    0.26365798E-01    0.46768092E-04   -0.20876750E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    305.961

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03645   0.00399  -0.04038   0.00386   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323523E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140666E+01  0.707107E+00  0.243027E-14  0.994661E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187564E+01   -0.67335383E+01    0.26160507E-01    0.50025626E-04   -0.18848205E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    303.578

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03243   0.00406  -0.03645   0.00399   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323635E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140715E+01  0.707107E+00 -0.709542E-14  0.995004E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187636E+01   -0.67335392E+01    0.25951202E-01    0.51690229E-04   -0.16768497E-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>  -0.02838   0.00405  -0.03243   0.00406   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323757E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140768E+01  0.707107E+00 -0.298911E-13  0.995379E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187674E+01   -0.67335354E+01    0.25741216E-01    0.51661513E-04   -0.14672061E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    298.713

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02436   0.00399  -0.02838   0.00405   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323893E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140827E+01  0.707107E+00  0.259801E-14  0.995794E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187760E+01   -0.67335348E+01    0.25533852E-01    0.49947847E-04   -0.12593446E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.306

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02044   0.00385  -0.02436   0.00399   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324037E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140889E+01  0.707107E+00 -0.454935E-14  0.996235E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187884E+01   -0.67335371E+01    0.25332877E-01    0.46668146E-04   -0.10566768E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    293.974

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01668   0.00366  -0.02044   0.00385   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324184E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140953E+01  0.707107E+00  0.177951E-13  0.996688E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187937E+01   -0.67335324E+01    0.25142068E-01    0.42047772E-04   -0.86250955E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    291.760

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01315   0.00340  -0.01668   0.00366   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324326E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141014E+01  0.707107E+00  0.227358E-14  0.997123E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188060E+01   -0.67335357E+01    0.24964619E-01    0.36398939E-04   -0.67998218E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    289.701

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00990   0.00309  -0.01315   0.00340   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324466E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141075E+01  0.707107E+00 -0.161781E-13  0.997552E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188124E+01   -0.67335341E+01    0.24803116E-01    0.30095548E-04   -0.51201439E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    287.826

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00699   0.00274  -0.00990   0.00309   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324604E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141135E+01  0.707107E+00  0.382030E-14  0.997975E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188207E+01   -0.67335349E+01    0.24659597E-01    0.23546091E-04   -0.36126352E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.161

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00445   0.00234  -0.00699   0.00274   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324728E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141189E+01  0.707107E+00 -0.106901E-13  0.998356E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188254E+01   -0.67335329E+01    0.24535434E-01    0.17166706E-04   -0.23009101E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.720

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00233   0.00190  -0.00445   0.00234   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324860E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141246E+01  0.707107E+00 -0.866258E-15  0.998758E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188332E+01   -0.67335329E+01    0.24431646E-01    0.11354583E-04   -0.12053986E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.516

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00066   0.00143  -0.00233   0.00190   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324977E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141297E+01  0.707107E+00  0.440585E-14  0.999117E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188433E+01   -0.67335352E+01    0.24349491E-01    0.64687896E-05   -0.34317819E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.562

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00053   0.00095  -0.00066   0.00143   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325091E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141346E+01  0.707107E+00 -0.581428E-14  0.999468E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188490E+01   -0.67335327E+01    0.24290106E-01    0.28125323E-05    0.27223333E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.873

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00122   0.00044   0.00053   0.00095   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325199E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141393E+01  0.707107E+00 -0.254308E-14  0.999800E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188522E+01   -0.67335273E+01    0.24254238E-01    0.61430275E-06    0.63106455E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.457

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00141  -0.00007   0.00122   0.00044   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325299E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141437E+01  0.707107E+00  0.222898E-14  0.100011E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188605E+01   -0.67335269E+01    0.24242451E-01    0.15133996E-07    0.72741366E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.320

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00108  -0.00058   0.00141  -0.00007   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325391E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141477E+01  0.707107E+00  0.000000E+00  0.100039E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188694E+01   -0.67335273E+01    0.24255273E-01    0.10600926E-05    0.55934105E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.469

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00025  -0.00108   0.00108  -0.00058   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325466E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141509E+01  0.707107E+00 -0.319900E-14  0.100062E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188708E+01   -0.67335218E+01    0.24293144E-01    0.36938287E-05    0.12895659E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.909

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00108  -0.00157   0.00025  -0.00108   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325514E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141530E+01  0.707107E+00  0.267629E-14  0.100077E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188737E+01   -0.67335199E+01    0.24355794E-01    0.77606073E-05   -0.55750828E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.636

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00288  -0.00203  -0.00108  -0.00157   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325538E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141541E+01  0.707107E+00  0.323834E-13  0.100085E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188759E+01   -0.67335192E+01    0.24442348E-01    0.13013450E-04   -0.14897449E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.640

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00513  -0.00247  -0.00288  -0.00203   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325535E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141540E+01  0.707107E+00 -0.183522E-14  0.100084E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188785E+01   -0.67335207E+01    0.24551365E-01    0.19128372E-04   -0.26535113E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.905

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00780  -0.00286  -0.00513  -0.00247   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325510E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141529E+01  0.707107E+00  0.172077E-14  0.100076E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188758E+01   -0.67335178E+01    0.24680788E-01    0.25727341E-04   -0.40308697E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.407

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01083  -0.00321  -0.00780  -0.00286   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325472E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141512E+01  0.707107E+00 -0.337789E-14  0.100064E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188725E+01   -0.67335142E+01    0.24828479E-01    0.32402903E-04   -0.56005249E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    288.121

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01419  -0.00351  -0.01083  -0.00321   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325412E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141487E+01  0.707107E+00 -0.342031E-14  0.100046E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188697E+01   -0.67335117E+01    0.24992655E-01    0.38742103E-04   -0.73381760E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    290.026

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01783  -0.00376  -0.01419  -0.00351   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325349E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141460E+01  0.707107E+00 -0.516204E-14  0.100027E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188671E+01   -0.67335097E+01    0.25171858E-01    0.44345006E-04   -0.92168102E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    292.106

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02168  -0.00394  -0.01783  -0.00376   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325267E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141424E+01  0.707107E+00 -0.921795E-14  0.100002E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188604E+01   -0.67335058E+01    0.25364322E-01    0.48845528E-04   -0.11206942E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    294.339

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02568  -0.00406  -0.02168  -0.00394   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325173E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141383E+01  0.707107E+00 -0.118728E-13  0.999730E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188543E+01   -0.67335046E+01    0.25567467E-01    0.51936202E-04   -0.13276905E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.696

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02977  -0.00412  -0.02568  -0.00406   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325065E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141337E+01  0.707107E+00 -0.689874E-14  0.999403E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188494E+01   -0.67335063E+01    0.25777933E-01    0.53395362E-04   -0.15393274E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    299.139

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03389  -0.00411  -0.02977  -0.00412   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324950E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141287E+01  0.707107E+00 -0.533068E-14  0.999049E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188426E+01   -0.67335070E+01    0.25991618E-01    0.53107051E-04   -0.17521423E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.618

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03796  -0.00403  -0.03389  -0.00411   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324821E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141231E+01  0.707107E+00  0.475353E-14  0.998655E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188332E+01   -0.67335051E+01    0.26204154E-01    0.51078064E-04   -0.19626194E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    304.085

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04192  -0.00388  -0.03796  -0.00403   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324680E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141170E+01  0.707107E+00 -0.180119E-14  0.998222E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188256E+01   -0.67335052E+01    0.26411735E-01    0.47435412E-04   -0.21672621E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    306.494

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04570  -0.00367  -0.04192  -0.00388   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324531E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141105E+01  0.707107E+00 -0.232245E-14  0.997765E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188189E+01   -0.67335062E+01    0.26610993E-01    0.42413496E-04   -0.23626552E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.806

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04923  -0.00340  -0.04570  -0.00367   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324378E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141039E+01  0.707107E+00  0.000000E+00  0.997296E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188071E+01   -0.67335021E+01    0.26798606E-01    0.36339147E-04   -0.25455206E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.983

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05247  -0.00307  -0.04923  -0.00340   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324229E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140974E+01  0.707107E+00 -0.102818E-13  0.996840E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187965E+01   -0.67334990E+01    0.26971353E-01    0.29612663E-04   -0.27127718E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.988

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05534  -0.00269  -0.05247  -0.00307   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324086E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140912E+01  0.707107E+00 -0.120683E-13  0.996400E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187910E+01   -0.67335013E+01    0.27126357E-01    0.22681276E-04   -0.28615668E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.786

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05782  -0.00226  -0.05534  -0.00269   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323946E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140852E+01  0.707107E+00  0.214125E-13  0.995973E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187838E+01   -0.67335022E+01    0.27260711E-01    0.16009317E-04   -0.29893556E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    316.345

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05984  -0.00179  -0.05782  -0.00226   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323811E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140793E+01  0.707107E+00  0.763960E-14  0.995558E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187717E+01   -0.67334982E+01    0.27371376E-01    0.10050938E-04   -0.30939279E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.630

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06138  -0.00129  -0.05984  -0.00179   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323681E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140737E+01  0.707107E+00  0.000000E+00  0.995159E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187644E+01   -0.67334986E+01    0.27455773E-01    0.52173357E-05   -0.31734633E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.609

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06240  -0.00077  -0.06138  -0.00129   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323568E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140688E+01  0.707107E+00  0.115329E-13  0.994813E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187626E+01   -0.67335032E+01    0.27512033E-01    0.18444132E-05   -0.32265733E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.262

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06290  -0.00023  -0.06240  -0.00077   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323467E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140644E+01  0.707107E+00  0.000000E+00  0.994501E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187525E+01   -0.67334985E+01    0.27538810E-01    0.16682985E-06   -0.32523324E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.573

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06286   0.00031  -0.06290  -0.00023   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323388E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140610E+01  0.707107E+00 -0.140021E-14  0.994259E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187529E+01   -0.67335025E+01    0.27535667E-01    0.30010405E-06   -0.32503001E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.536

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06229   0.00084  -0.06286   0.00031   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323327E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140583E+01  0.707107E+00  0.144291E-13  0.994070E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187458E+01   -0.67334982E+01    0.27503141E-01    0.22317834E-05   -0.32205282E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.159

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06119   0.00136  -0.06229   0.00084   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323281E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140563E+01  0.707107E+00 -0.928782E-14  0.993928E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187438E+01   -0.67334988E+01    0.27442504E-01    0.58249140E-05   -0.31635517E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.455

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05958   0.00186  -0.06119   0.00136   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323249E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140549E+01  0.707107E+00 -0.153659E-13  0.993830E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187419E+01   -0.67334996E+01    0.27355119E-01    0.10831835E-04   -0.30803682E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.441

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05749   0.00232  -0.05958   0.00186   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323237E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140543E+01  0.707107E+00  0.293281E-14  0.993790E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187414E+01   -0.67335008E+01    0.27242066E-01    0.16909856E-04   -0.29724151E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    316.129

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05496   0.00274  -0.05749   0.00232   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323242E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140545E+01  0.707107E+00  0.875334E-14  0.993805E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187437E+01   -0.67335034E+01    0.27105017E-01    0.23642004E-04   -0.28415523E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.539

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05203   0.00312  -0.05496   0.00274   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323273E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140559E+01  0.707107E+00 -0.330954E-14  0.993900E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187448E+01   -0.67335025E+01    0.26946417E-01    0.30566195E-04   -0.26900344E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.698

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04875   0.00344  -0.05203   0.00312   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323328E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140583E+01  0.707107E+00  0.124693E-14  0.994069E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187463E+01   -0.67334999E+01    0.26769361E-01    0.37208568E-04   -0.25204705E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.644

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04518   0.00370  -0.04875   0.00344   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323401E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140614E+01  0.707107E+00  0.188878E-14  0.994291E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187515E+01   -0.67334997E+01    0.26577664E-01    0.43118787E-04   -0.23357735E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.419

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04137   0.00390  -0.04518   0.00370   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323487E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140651E+01  0.707107E+00  0.175803E-13  0.994552E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187589E+01   -0.67335014E+01    0.26375520E-01    0.47906079E-04   -0.21390970E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    306.073

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03740   0.00404  -0.04137   0.00390   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323583E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140693E+01  0.707107E+00 -0.756877E-16  0.994846E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187610E+01   -0.67334980E+01    0.26166930E-01    0.51265013E-04   -0.19337668E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    303.653

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03333   0.00411  -0.03740   0.00404   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323688E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140738E+01  0.707107E+00  0.278534E-15  0.995167E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187656E+01   -0.67334971E+01    0.25955348E-01    0.52991740E-04   -0.17232145E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.197

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02922   0.00411  -0.03333   0.00411   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323802E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140787E+01  0.707107E+00 -0.106119E-13  0.995516E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187758E+01   -0.67335013E+01    0.25743834E-01    0.52988997E-04   -0.15109213E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    298.743

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02515   0.00404  -0.02922   0.00411   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323929E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140842E+01  0.707107E+00  0.126046E-13  0.995905E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187842E+01   -0.67335027E+01    0.25535426E-01    0.51269679E-04   -0.13003671E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.325

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02118   0.00391  -0.02515   0.00404   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324066E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140901E+01  0.707107E+00 -0.198087E-13  0.996324E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187905E+01   -0.67335009E+01    0.25333377E-01    0.47954863E-04   -0.10949807E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    293.980

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01737   0.00371  -0.02118   0.00391   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324208E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140963E+01  0.707107E+00  0.130932E-13  0.996761E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187995E+01   -0.67335013E+01    0.25140877E-01    0.43268716E-04   -0.89808654E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    291.746

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01379   0.00345  -0.01737   0.00371   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324350E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141025E+01  0.707107E+00 -0.712498E-15  0.997197E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188099E+01   -0.67335029E+01    0.24961045E-01    0.37519885E-04   -0.71285186E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    289.659

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01049   0.00314  -0.01379   0.00345   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324486E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141084E+01  0.707107E+00 -0.816778E-14  0.997613E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188169E+01   -0.67335019E+01    0.24796855E-01    0.31084882E-04   -0.54223552E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    287.754

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00752   0.00278  -0.01049   0.00314   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324622E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141143E+01  0.707107E+00 -0.352810E-14  0.998030E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188248E+01   -0.67335023E+01    0.24650766E-01    0.24379538E-04   -0.38893907E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.059

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00494   0.00238  -0.00752   0.00278   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324754E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141200E+01  0.707107E+00 -0.134969E-13  0.998435E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188336E+01   -0.67335042E+01    0.24524750E-01    0.17831623E-04   -0.25536626E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.596

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00278   0.00194  -0.00494   0.00238   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324885E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141257E+01  0.707107E+00  0.834748E-15  0.998838E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188409E+01   -0.67335049E+01    0.24420122E-01    0.11852427E-04   -0.14359057E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.382

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00107   0.00147  -0.00278   0.00194   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325010E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141311E+01  0.707107E+00  0.659996E-14  0.999219E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188468E+01   -0.67335045E+01    0.24337889E-01    0.68113588E-05   -0.55333573E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.428

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00016   0.00098  -0.00107   0.00147   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325123E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141360E+01  0.707107E+00 -0.103258E-13  0.999566E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188545E+01   -0.67335061E+01    0.24278910E-01    0.30173387E-05    0.80516478E-05

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.743

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00088   0.00047   0.00016   0.00098   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325219E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141402E+01  0.707107E+00  0.498916E-15  0.999862E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188619E+01   -0.67335078E+01    0.24243737E-01    0.70160504E-06    0.45594635E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.335

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00110  -0.00004   0.00088   0.00047   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325300E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141437E+01  0.707107E+00 -0.145032E-13  0.100011E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188650E+01   -0.67335057E+01    0.24232798E-01    0.56070736E-08    0.56716643E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.208

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00080  -0.00056   0.00110  -0.00004   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325366E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141466E+01  0.707107E+00  0.117778E-13  0.100032E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188680E+01   -0.67335041E+01    0.24246774E-01    0.97348841E-06    0.41237668E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.370

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00001  -0.00106   0.00080  -0.00056   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325424E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141491E+01  0.707107E+00 -0.109997E-13  0.100049E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188727E+01   -0.67335057E+01    0.24286326E-01    0.35471300E-05   -0.61231521E-06

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.829

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00132  -0.00155  -0.00001  -0.00106   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325465E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141509E+01  0.707107E+00  0.677326E-14  0.100062E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188754E+01   -0.67335073E+01    0.24351294E-01    0.75653940E-05   -0.68182506E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.583

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00310  -0.00202  -0.00132  -0.00155   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325492E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141521E+01  0.707107E+00 -0.648018E-14  0.100070E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188734E+01   -0.67335063E+01    0.24440805E-01    0.12773058E-04   -0.16040389E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.622

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00533  -0.00245  -0.00310  -0.00202   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325502E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141525E+01  0.707107E+00  0.220060E-13  0.100074E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188751E+01   -0.67335105E+01    0.24553244E-01    0.18836280E-04   -0.27580363E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.927

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00798  -0.00284  -0.00533  -0.00245   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325499E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141524E+01  0.707107E+00 -0.127513E-13  0.100073E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188789E+01   -0.67335174E+01    0.24686363E-01    0.25367499E-04   -0.41253162E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.472

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01099  -0.00319  -0.00798  -0.00284   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325478E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141515E+01  0.707107E+00  0.169293E-13  0.100066E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188755E+01   -0.67335174E+01    0.24837869E-01    0.31951211E-04   -0.56839751E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    288.230

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01433  -0.00348  -0.01099  -0.00319   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325442E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141500E+01  0.707107E+00 -0.112089E-13  0.100055E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188731E+01   -0.67335187E+01    0.25005686E-01    0.38169172E-04   -0.74090846E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    290.177

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01793  -0.00373  -0.01433  -0.00348   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325386E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141476E+01  0.707107E+00 -0.158040E-13  0.100038E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188695E+01   -0.67335196E+01    0.25187867E-01    0.43621842E-04   -0.92730326E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    292.291

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02175  -0.00391  -0.01793  -0.00373   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325297E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141437E+01  0.707107E+00 -0.155445E-13  0.100011E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188659E+01   -0.67335230E+01    0.25382547E-01    0.47951423E-04   -0.11245844E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    294.550

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02571  -0.00402  -0.02175  -0.00391   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325183E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141388E+01  0.707107E+00 -0.421793E-14  0.999762E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188577E+01   -0.67335241E+01    0.25587144E-01    0.50859591E-04   -0.13295487E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.925

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02976  -0.00407  -0.02571  -0.00402   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325056E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141333E+01  0.707107E+00  0.000000E+00  0.999374E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188502E+01   -0.67335270E+01    0.25798051E-01    0.52139224E-04   -0.15388300E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    299.372

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03383  -0.00406  -0.02976  -0.00407   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324918E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141273E+01  0.707107E+00  0.262947E-14  0.998950E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188436E+01   -0.67335314E+01    0.26011394E-01    0.51691390E-04   -0.17489582E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.848

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03784  -0.00397  -0.03383  -0.00406   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324778E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141212E+01  0.707107E+00  0.154004E-13  0.998521E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188337E+01   -0.67335319E+01    0.26223119E-01    0.49535078E-04   -0.19564234E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    304.305

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04173  -0.00382  -0.03784  -0.00397   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324631E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141149E+01  0.707107E+00 -0.117438E-13  0.998071E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188245E+01   -0.67335328E+01    0.26429608E-01    0.45807917E-04   -0.21577420E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    306.701

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04544  -0.00360  -0.04173  -0.00382   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324473E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141080E+01  0.707107E+00  0.540368E-14  0.997587E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188144E+01   -0.67335331E+01    0.26627562E-01    0.40750650E-04   -0.23495171E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.998

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04890  -0.00332  -0.04544  -0.00360   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324325E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141016E+01  0.707107E+00  0.144934E-13  0.997134E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188045E+01   -0.67335326E+01    0.26813180E-01    0.34695867E-04   -0.25284919E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    311.152

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05206  -0.00299  -0.04890  -0.00332   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324183E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140954E+01  0.707107E+00 -0.574568E-14  0.996697E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188000E+01   -0.67335362E+01    0.26982677E-01    0.28051524E-04   -0.26916126E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    313.119

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05485  -0.00260  -0.05206  -0.00299   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324050E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140897E+01  0.707107E+00  0.902541E-14  0.996292E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187888E+01   -0.67335319E+01    0.27133036E-01    0.21269035E-04   -0.28360909E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.864

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05724  -0.00217  -0.05485  -0.00260   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323901E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140832E+01  0.707107E+00 -0.432911E-14  0.995835E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187844E+01   -0.67335358E+01    0.27262321E-01    0.14809031E-04   -0.29594532E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    316.364

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05917  -0.00170  -0.05724  -0.00217   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323757E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140770E+01  0.707107E+00 -0.375925E-14  0.995393E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187730E+01   -0.67335334E+01    0.27368685E-01    0.91074685E-05   -0.30595727E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.598

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06063  -0.00120  -0.05917  -0.00170   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323635E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140717E+01  0.707107E+00  0.703320E-14  0.995017E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187667E+01   -0.67335357E+01    0.27449717E-01    0.45551219E-05   -0.31346994E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.539

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06157  -0.00068  -0.06063  -0.00120   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323520E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140667E+01  0.707107E+00 -0.315615E-13  0.994663E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187574E+01   -0.67335346E+01    0.27503105E-01    0.14700648E-05   -0.31835004E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.158

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06199  -0.00015  -0.06157  -0.00068   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323409E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140619E+01  0.707107E+00 -0.298914E-13  0.994324E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187520E+01   -0.67335367E+01    0.27527019E-01    0.72171037E-07   -0.32050975E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.436

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06187   0.00038  -0.06199  -0.00015   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323324E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140582E+01  0.707107E+00  0.756008E-14  0.994062E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187496E+01   -0.67335394E+01    0.27520786E-01    0.46259392E-06   -0.31990972E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.364

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06123   0.00091  -0.06187   0.00038   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323250E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140549E+01  0.707107E+00  0.332427E-14  0.993833E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187452E+01   -0.67335391E+01    0.27484827E-01    0.26144496E-05   -0.31656021E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.946

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06006   0.00142  -0.06123   0.00091   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323207E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140530E+01  0.707107E+00  0.874526E-14  0.993699E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187410E+01   -0.67335368E+01    0.27420013E-01    0.63763753E-05   -0.31052037E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.194

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05839   0.00191  -0.06006   0.00142   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323190E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140523E+01  0.707107E+00 -0.840395E-14  0.993646E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187418E+01   -0.67335375E+01    0.27327526E-01    0.11484036E-04   -0.30189682E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.121

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05625   0.00236  -0.05839   0.00191   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323205E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140529E+01  0.707107E+00 -0.117312E-13  0.993692E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187385E+01   -0.67335315E+01    0.27209101E-01    0.17578665E-04   -0.29084171E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    315.747

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05368   0.00278  -0.05625   0.00236   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323216E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140534E+01  0.707107E+00 -0.795164E-14  0.993725E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187437E+01   -0.67335340E+01    0.27067448E-01    0.24233451E-04   -0.27754986E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.103

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05072   0.00314  -0.05368   0.00278   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323247E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140547E+01  0.707107E+00  0.000000E+00  0.993820E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187415E+01   -0.67335281E+01    0.26905862E-01    0.30989443E-04   -0.26225431E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.228

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04743   0.00345  -0.05072   0.00314   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323315E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140577E+01  0.707107E+00 -0.276407E-13  0.994027E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187492E+01   -0.67335302E+01    0.26727544E-01    0.37387962E-04   -0.24522089E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.158

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04385   0.00370  -0.04743   0.00345   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323381E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140605E+01  0.707107E+00  0.725418E-14  0.994227E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187530E+01   -0.67335288E+01    0.26535780E-01    0.43000198E-04   -0.22674294E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    307.933

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04006   0.00389  -0.04385   0.00370   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323454E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140637E+01  0.707107E+00  0.363568E-14  0.994450E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187559E+01   -0.67335262E+01    0.26334047E-01    0.47456265E-04   -0.20713597E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    305.592

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03612   0.00401  -0.04006   0.00389   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323541E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140674E+01  0.707107E+00  0.221580E-13  0.994717E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187579E+01   -0.67335218E+01    0.26125730E-01    0.50468624E-04   -0.18673185E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    303.175

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03208   0.00406  -0.03612   0.00401   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323660E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140726E+01  0.707107E+00  0.159184E-13  0.995080E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187688E+01   -0.67335239E+01    0.25913915E-01    0.51847004E-04   -0.16587331E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    300.717

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02803   0.00405  -0.03208   0.00406   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323777E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140777E+01  0.707107E+00  0.953845E-14  0.995440E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187758E+01   -0.67335215E+01    0.25702102E-01    0.51506083E-04   -0.14490885E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    298.259

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02402   0.00397  -0.02803   0.00405   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323899E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140829E+01  0.707107E+00 -0.165435E-14  0.995812E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187825E+01   -0.67335184E+01    0.25494352E-01    0.49479165E-04   -0.12418694E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    295.848

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02012   0.00382  -0.02402   0.00397   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324033E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140887E+01  0.707107E+00 -0.131695E-14  0.996223E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187890E+01   -0.67335149E+01    0.25294395E-01    0.45914447E-04   -0.10404940E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    293.527

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01641   0.00361  -0.02012   0.00382   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324190E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140955E+01  0.707107E+00  0.506109E-14  0.996705E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187996E+01   -0.67335144E+01    0.25105238E-01    0.41059491E-04   -0.84825214E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    291.332

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01292   0.00335  -0.01641   0.00361   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324369E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141033E+01  0.707107E+00 -0.759813E-14  0.997252E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188062E+01   -0.67335091E+01    0.24929720E-01    0.35238565E-04   -0.66825619E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    289.296

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00974   0.00303  -0.01292   0.00335   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324509E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141094E+01  0.707107E+00 -0.923022E-15  0.997684E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188189E+01   -0.67335125E+01    0.24770169E-01    0.28835881E-04   -0.50339403E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    287.444

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00689   0.00266  -0.00974   0.00303   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324639E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141150E+01  0.707107E+00 -0.415968E-14  0.998081E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188245E+01   -0.67335091E+01    0.24628318E-01    0.22262448E-04   -0.35629087E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    285.798

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00443   0.00225  -0.00689   0.00266   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324791E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141216E+01  0.707107E+00 -0.192848E-13  0.998549E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188350E+01   -0.67335089E+01    0.24506088E-01    0.15935606E-04   -0.22928072E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.380

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00241   0.00181  -0.00443   0.00225   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324935E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141279E+01  0.707107E+00  0.250265E-14  0.998990E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188436E+01   -0.67335072E+01    0.24404932E-01    0.10255510E-04   -0.12437477E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.206

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00084   0.00133  -0.00241   0.00181   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325077E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141340E+01  0.707107E+00 -0.216874E-13  0.999425E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188489E+01   -0.67335015E+01    0.24325926E-01    0.55786196E-05   -0.43237428E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.289

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00025   0.00084  -0.00084   0.00133   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325196E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141392E+01  0.707107E+00  0.946903E-14  0.999793E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188582E+01   -0.67335007E+01    0.24270249E-01    0.21999944E-05    0.12831303E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.643

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00083   0.00033   0.00025   0.00084   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325292E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141434E+01  0.707107E+00  0.127498E-13  0.100009E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188640E+01   -0.67334980E+01    0.24239198E-01    0.33628111E-06    0.42915289E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.283

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00090  -0.00019   0.00083   0.00033   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325392E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141477E+01  0.707107E+00  0.204574E-13  0.100039E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188702E+01   -0.67334962E+01    0.24233763E-01    0.11143136E-06    0.46503610E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.219

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00045  -0.00070   0.00090  -0.00019   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325485E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141518E+01  0.707107E+00  0.428220E-14  0.100068E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188759E+01   -0.67334953E+01    0.24254241E-01    0.15457634E-05    0.23506827E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.457

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00050  -0.00120   0.00045  -0.00070   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325543E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141543E+01  0.707107E+00 -0.841958E-14  0.100086E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188746E+01   -0.67334902E+01    0.24300127E-01    0.45534848E-05   -0.25738098E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.990

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00194  -0.00169  -0.00050  -0.00120   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325572E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141556E+01  0.707107E+00  0.114822E-14  0.100095E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188792E+01   -0.67334928E+01    0.24370150E-01    0.89495787E-05   -0.10047614E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.802

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00386  -0.00215  -0.00194  -0.00169   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325564E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141552E+01  0.707107E+00 -0.158031E-13  0.100093E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188798E+01   -0.67334931E+01    0.24462958E-01    0.14464112E-04   -0.19955512E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.879

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00622  -0.00257  -0.00386  -0.00215   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325581E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141560E+01  0.707107E+00  0.199607E-14  0.100098E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188809E+01   -0.67334917E+01    0.24577117E-01    0.20758415E-04   -0.32144796E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    285.204

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00898  -0.00295  -0.00622  -0.00257   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325560E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141551E+01  0.707107E+00  0.217533E-13  0.100091E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188802E+01   -0.67334904E+01    0.24711408E-01    0.27446167E-04   -0.46427627E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.762

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01210  -0.00329  -0.00898  -0.00295   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325561E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141551E+01  0.707107E+00  0.600509E-14  0.100092E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188775E+01   -0.67334859E+01    0.24864549E-01    0.34109613E-04   -0.62583043E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    288.539

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01554  -0.00358  -0.01210  -0.00329   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325510E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141529E+01  0.707107E+00 -0.154958E-13  0.100076E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188727E+01   -0.67334829E+01    0.25034929E-01    0.40326426E-04   -0.80359067E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    290.517

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01924  -0.00381  -0.01554  -0.00358   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325409E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141486E+01  0.707107E+00  0.157139E-13  0.100045E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188705E+01   -0.67334866E+01    0.25220585E-01    0.45690699E-04   -0.99475361E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    292.671

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02314  -0.00398  -0.01924  -0.00381   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325315E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141445E+01  0.707107E+00 -0.880277E-16  0.100017E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188643E+01   -0.67334864E+01    0.25418443E-01    0.49843114E-04   -0.11962645E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    294.967

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02717  -0.00409  -0.02314  -0.00398   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325222E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141405E+01  0.707107E+00  0.194525E-15  0.999884E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188600E+01   -0.67334881E+01    0.25624825E-01    0.52502972E-04   -0.14048680E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    297.362

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03128  -0.00413  -0.02717  -0.00409   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325125E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141363E+01  0.707107E+00  0.717963E-14  0.999587E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188523E+01   -0.67334862E+01    0.25836197E-01    0.53487307E-04   -0.16171685E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    299.815

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03539  -0.00410  -0.03128  -0.00413   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324988E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141303E+01  0.707107E+00 -0.213194E-13  0.999166E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188470E+01   -0.67334888E+01    0.26049311E-01    0.52721174E-04   -0.18296884E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    302.288

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03943  -0.00400  -0.03539  -0.00410   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     162
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324830E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141235E+01  0.707107E+00 -0.123540E-15  0.998682E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188366E+01   -0.67334873E+01    0.26260607E-01    0.50240986E-04   -0.20389213E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    304.740

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04335  -0.00383  -0.03943  -0.00400   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     163
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324674E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141167E+01  0.707107E+00 -0.130713E-13  0.998204E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188261E+01   -0.67334852E+01    0.26466324E-01    0.46200827E-04   -0.22413910E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    307.127

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04707  -0.00361  -0.04335  -0.00383   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     164
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324542E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141110E+01  0.707107E+00 -0.150018E-13  0.997799E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188198E+01   -0.67334862E+01    0.26663397E-01    0.40859824E-04   -0.24337130E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    309.414

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05053  -0.00332  -0.04707  -0.00361   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     165
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324407E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141052E+01  0.707107E+00  0.276004E-13  0.997385E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188121E+01   -0.67334867E+01    0.26848884E-01    0.34560909E-04   -0.26126451E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    311.566

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05367  -0.00297  -0.05053  -0.00332   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     166
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324245E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140981E+01  0.707107E+00 -0.146040E-13  0.996890E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188038E+01   -0.67334892E+01    0.27019458E-01    0.27716318E-04   -0.27751359E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    313.546

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05644  -0.00257  -0.05367  -0.00297   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     167
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324068E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140905E+01  0.707107E+00 -0.661011E-14  0.996347E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187926E+01   -0.67334903E+01    0.27171438E-01    0.20783270E-04   -0.29183790E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    315.310

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05879  -0.00213  -0.05644  -0.00257   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     168
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323904E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140834E+01  0.707107E+00 -0.131383E-13  0.995844E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187813E+01   -0.67334903E+01    0.27301143E-01    0.14236887E-04   -0.30398742E-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>  -0.06068  -0.00165  -0.05879  -0.00213   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     169
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323783E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140781E+01  0.707107E+00 -0.155269E-13  0.995472E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187762E+01   -0.67334936E+01    0.27405671E-01    0.85327437E-05   -0.31374879E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.028

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06207  -0.00114  -0.06068  -0.00165   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     170
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323686E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140739E+01  0.707107E+00  0.000000E+00  0.995173E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187695E+01   -0.67334932E+01    0.27482701E-01    0.40701978E-05   -0.32095004E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.922

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06295  -0.00061  -0.06207  -0.00114   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     171
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323569E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140688E+01  0.707107E+00 -0.595438E-14  0.994815E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187646E+01   -0.67334954E+01    0.27531020E-01    0.11631096E-05   -0.32546446E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.482

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06329  -0.00007  -0.06295  -0.00061   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     172
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323448E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140635E+01  0.707107E+00  0.319964E-14  0.994442E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187563E+01   -0.67334951E+01    0.27550463E-01    0.14484249E-07   -0.32721255E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.708

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06308   0.00047  -0.06329  -0.00007   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     173
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323342E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140589E+01  0.707107E+00 -0.124554E-13  0.994117E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187485E+01   -0.67334953E+01    0.27541050E-01    0.70657766E-06   -0.32616233E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.599

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06234   0.00101  -0.06308   0.00047   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     174
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323281E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140563E+01  0.707107E+00  0.156198E-13  0.993927E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187468E+01   -0.67335000E+01    0.27503058E-01    0.31972576E-05   -0.32232929E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.158

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06107   0.00153  -0.06234   0.00101   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     175
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323248E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140548E+01  0.707107E+00 -0.183879E-13  0.993828E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187443E+01   -0.67335026E+01    0.27436556E-01    0.73232918E-05   -0.31577592E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.386

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05930   0.00202  -0.06107   0.00153   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     176
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323208E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140531E+01  0.707107E+00 -0.332150E-14  0.993701E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187436E+01   -0.67335071E+01    0.27342178E-01    0.12806650E-04   -0.30661163E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.291

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05705   0.00248  -0.05930   0.00202   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     177
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323175E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140516E+01  0.707107E+00  0.517653E-14  0.993599E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187404E+01   -0.67335081E+01    0.27221731E-01    0.19274157E-04   -0.29499167E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    315.893

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05437   0.00289  -0.05705   0.00248   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     178
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323169E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140514E+01  0.707107E+00 -0.181818E-14  0.993582E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187383E+01   -0.67335080E+01    0.27077665E-01    0.26284355E-04   -0.28111419E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.221

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05129   0.00326  -0.05437   0.00289   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     179
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323216E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140534E+01  0.707107E+00 -0.158882E-13  0.993724E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187432E+01   -0.67335116E+01    0.26913019E-01    0.33360891E-04   -0.26521620E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.311

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04788   0.00357  -0.05129   0.00326   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     180
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323285E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140564E+01  0.707107E+00  0.790951E-14  0.993934E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187450E+01   -0.67335105E+01    0.26731027E-01    0.40027462E-04   -0.24756855E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.199

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04419   0.00382  -0.04788   0.00357   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     181
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323336E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140586E+01  0.707107E+00 -0.254895E-13  0.994091E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187511E+01   -0.67335148E+01    0.26535522E-01    0.45839131E-04   -0.22847065E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    307.930

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04028   0.00401  -0.04419   0.00382   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     182
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323393E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140610E+01  0.707107E+00 -0.811026E-14  0.994263E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187524E+01   -0.67335146E+01    0.26330552E-01    0.50420230E-04   -0.20824413E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    305.552

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03621   0.00412  -0.04028   0.00401   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     183
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323477E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140646E+01  0.707107E+00 -0.116949E-13  0.994521E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187560E+01   -0.67335157E+01    0.26119671E-01    0.53482809E-04   -0.18722621E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    303.104

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03206   0.00418  -0.03621   0.00412   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     184
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323622E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140709E+01  0.707107E+00  0.964093E-14  0.994966E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187669E+01   -0.67335206E+01    0.25906306E-01    0.54841761E-04   -0.16576385E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    300.628

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02789   0.00416  -0.03206   0.00418   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     185
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323776E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140776E+01  0.707107E+00  0.361231E-14  0.995437E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187740E+01   -0.67335210E+01    0.25693514E-01    0.54423928E-04   -0.14420807E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    298.159

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02377   0.00408  -0.02789   0.00416   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     186
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323914E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140836E+01  0.707107E+00  0.102181E-13  0.995859E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187854E+01   -0.67335261E+01    0.25484502E-01    0.52265531E-04   -0.12290897E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    295.734

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01977   0.00393  -0.02377   0.00408   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     187
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324040E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140890E+01  0.707107E+00 -0.387081E-14  0.996244E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187901E+01   -0.67335249E+01    0.25282701E-01    0.48516679E-04   -0.10221044E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    293.392

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01595   0.00372  -0.01977   0.00393   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     188
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324213E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140965E+01  0.707107E+00 -0.428819E-14  0.996775E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188029E+01   -0.67335287E+01    0.25091373E-01    0.43427092E-04   -0.82444509E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    291.172

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01236   0.00345  -0.01595   0.00372   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     189
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324360E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141029E+01  0.707107E+00 -0.808944E-14  0.997226E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188114E+01   -0.67335298E+01    0.24913636E-01    0.37331344E-04   -0.63925973E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    289.109

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00908   0.00312  -0.01236   0.00345   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     190
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324493E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141087E+01  0.707107E+00  0.206937E-13  0.997633E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188185E+01   -0.67335308E+01    0.24752272E-01    0.30624219E-04   -0.46947274E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    287.236

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00615   0.00275  -0.00908   0.00312   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     191
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324610E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141137E+01  0.707107E+00  0.379975E-14  0.997992E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188249E+01   -0.67335323E+01    0.24609433E-01    0.23734909E-04   -0.31773918E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    285.579

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00361   0.00233  -0.00615   0.00275   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     192
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324781E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141212E+01  0.707107E+00 -0.132378E-13  0.998517E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188360E+01   -0.67335352E+01    0.24486670E-01    0.17095303E-04   -0.18640932E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.154

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00150   0.00188  -0.00361   0.00233   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     193
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324903E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141264E+01  0.707107E+00  0.456153E-14  0.998890E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188408E+01   -0.67335345E+01    0.24385357E-01    0.11115903E-04   -0.77503119E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.979

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00014   0.00140  -0.00150   0.00188   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     194
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325016E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141314E+01  0.707107E+00 -0.162670E-14  0.999239E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188489E+01   -0.67335370E+01    0.24306695E-01    0.61629433E-05    0.73124063E-05

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.066

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00129   0.00090   0.00014   0.00140   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     195
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325117E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141357E+01  0.707107E+00 -0.231896E-13  0.999548E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188559E+01   -0.67335389E+01    0.24251771E-01    0.25381860E-05    0.66742918E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.428

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00193   0.00038   0.00129   0.00090   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     196
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325226E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141405E+01  0.707107E+00  0.675146E-15  0.999883E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188623E+01   -0.67335394E+01    0.24221308E-01    0.46194632E-06    0.99884677E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.075

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00205  -0.00014   0.00193   0.00038   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     197
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325302E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141438E+01  0.707107E+00  0.199204E-13  0.100012E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188673E+01   -0.67335401E+01    0.24215497E-01    0.59569468E-07    0.10623643E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.007

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00166  -0.00066   0.00205  -0.00014   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     198
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325396E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141479E+01  0.707107E+00  0.145232E-13  0.100041E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188725E+01   -0.67335392E+01    0.24234178E-01    0.13551935E-05    0.85702552E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.224

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00075  -0.00117   0.00166  -0.00066   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     199
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325460E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141507E+01  0.707107E+00 -0.123291E-14  0.100060E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188737E+01   -0.67335354E+01    0.24277168E-01    0.42715878E-05    0.38590448E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.723

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00067  -0.00166   0.00075  -0.00117   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     200
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325514E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141530E+01  0.707107E+00  0.248209E-13  0.100077E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188755E+01   -0.67335325E+01    0.24344398E-01    0.86337849E-05   -0.34392515E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.503

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00256  -0.00212  -0.00067  -0.00166   0.00015

           RANDOM_SEED =            789101               12                0

