                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   23 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.285533E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.248298E+01  0.707107E+00  0.000000E+00 -0.175573E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67743627E+01   -0.67724303E+01    0.27804092E-01    0.00000000E+00    0.00000000E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    322.651

  >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   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.452697E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.615092E-01  0.707107E+00 -0.689153E-14 -0.434936E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481755E+01   -0.67724300E+01    0.24284964E-01    0.79099085E-06   -0.12968609E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.814

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

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.453975E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.616828E-01  0.707107E+00  0.144938E-13 -0.436164E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481758E+01   -0.67724300E+01    0.24321140E-01    0.31154664E-05   -0.51674887E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.233

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

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.454918E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.618111E-01  0.707107E+00 -0.758559E-14 -0.437070E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481758E+01   -0.67724297E+01    0.24381016E-01    0.68310193E-05   -0.11552356E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.928

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

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.456631E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.620438E-01  0.707107E+00 -0.586672E-14 -0.438716E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481755E+01   -0.67724293E+01    0.24464182E-01    0.11708346E-04   -0.20352939E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.893

  >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   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.458797E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.623382E-01  0.707107E+00 -0.226325E-13 -0.440797E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481758E+01   -0.67724299E+01    0.24569728E-01    0.17442744E-04   -0.31432390E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    285.118

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00863  -0.00274  -0.00608  -0.00236   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.461720E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.627354E-01  0.707107E+00  0.262497E-14 -0.443607E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481758E+01   -0.67724305E+01    0.24696174E-01    0.23672821E-04   -0.44617036E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.585

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01155  -0.00309  -0.00863  -0.00274   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.464649E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.631334E-01  0.707107E+00  0.170653E-14 -0.446421E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481753E+01   -0.67724307E+01    0.24841627E-01    0.30002906E-04   -0.59698818E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    288.273

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01478  -0.00339  -0.01155  -0.00309   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.468053E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.635962E-01  0.707107E+00  0.189766E-13 -0.449693E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481755E+01   -0.67724315E+01    0.25003887E-01    0.36028572E-04   -0.76438403E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    290.156

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01829  -0.00363  -0.01478  -0.00339   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.471512E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.640662E-01  0.707107E+00  0.254332E-14 -0.453016E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481765E+01   -0.67724328E+01    0.25180441E-01    0.41361660E-04   -0.94568807E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    292.205

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

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.475532E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.646125E-01  0.707107E+00 -0.166241E-13 -0.456880E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481757E+01   -0.67724317E+01    0.25368553E-01    0.45656650E-04   -0.11379953E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    294.388

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

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.479670E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.651748E-01  0.707107E+00  0.279683E-13 -0.460856E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481745E+01   -0.67724299E+01    0.25565449E-01    0.48631525E-04   -0.13382106E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.673

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

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.484361E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.658123E-01  0.707107E+00  0.139500E-14 -0.465364E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481757E+01   -0.67724302E+01    0.25768440E-01    0.50085728E-04   -0.15430943E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    299.029

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

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.488481E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.663723E-01  0.707107E+00 -0.157489E-13 -0.469323E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481768E+01   -0.67724311E+01    0.25974959E-01    0.49910587E-04   -0.17493066E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.425

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03778  -0.00391  -0.03383  -0.00398   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.492977E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.669833E-01  0.707107E+00 -0.187912E-13 -0.473644E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481744E+01   -0.67724295E+01    0.26182090E-01    0.48097201E-04   -0.19534495E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    303.829

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04162  -0.00377  -0.03778  -0.00391   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.496320E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.674377E-01  0.707107E+00  0.799263E-14 -0.476856E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481771E+01   -0.67724340E+01    0.26386148E-01    0.44744310E-04   -0.21521152E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    306.197

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04529  -0.00357  -0.04162  -0.00377   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.250292E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.680177E-01  0.707107E+00  0.451479E-14 -0.480958E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481753E+01   -0.67724342E+01    0.26583072E-01    0.40060686E-04   -0.23419464E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.482

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04873  -0.00331  -0.04529  -0.00357   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.251848E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.684405E-01  0.707107E+00  0.317187E-13 -0.483948E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481791E+01   -0.67724395E+01    0.26768316E-01    0.34352125E-04   -0.25197033E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.632

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05188  -0.00299  -0.04873  -0.00331   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.253320E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.688406E-01  0.707107E+00  0.205485E-14 -0.486777E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481792E+01   -0.67724399E+01    0.26937830E-01    0.28008411E-04   -0.26823381E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.599

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05468  -0.00261  -0.05188  -0.00299   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.254604E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.691898E-01  0.707107E+00  0.258894E-15 -0.489246E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481769E+01   -0.67724373E+01    0.27089030E-01    0.21462477E-04   -0.28270622E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.353

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05708  -0.00220  -0.05468  -0.00261   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.255877E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.695359E-01  0.707107E+00 -0.176305E-13 -0.491693E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481793E+01   -0.67724396E+01    0.27219855E-01    0.15158561E-04   -0.29513880E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    315.871

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05905  -0.00174  -0.05708  -0.00220   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.257041E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.698520E-01  0.707107E+00  0.547463E-14 -0.493928E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481796E+01   -0.67724410E+01    0.27328487E-01    0.95250148E-05   -0.30531632E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.132

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06055  -0.00125  -0.05905  -0.00174   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.257763E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.700485E-01  0.707107E+00  0.240080E-13 -0.495318E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481776E+01   -0.67724414E+01    0.27413140E-01    0.49476855E-05   -0.31306007E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.114

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06155  -0.00075  -0.06055  -0.00125   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.258221E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.701728E-01  0.707107E+00  0.176337E-14 -0.496197E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481790E+01   -0.67724464E+01    0.27471698E-01    0.17468795E-05   -0.31823079E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.794

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06203  -0.00022  -0.06155  -0.00075   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.259020E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.703901E-01  0.707107E+00 -0.116416E-13 -0.497733E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481786E+01   -0.67724495E+01    0.27501996E-01    0.15500470E-06   -0.32073213E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.145

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06199   0.00031  -0.06203  -0.00022   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.258874E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.703504E-01  0.707107E+00  0.000000E+00 -0.497453E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481782E+01   -0.67724521E+01    0.27502620E-01    0.29497847E-06   -0.32051426E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.153

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06142   0.00083  -0.06199   0.00031   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.258305E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.701956E-01  0.707107E+00 -0.810141E-14 -0.496358E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481790E+01   -0.67724551E+01    0.27473418E-01    0.21662309E-05   -0.31757615E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.814

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06034   0.00134  -0.06142   0.00083   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.258062E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.701296E-01  0.707107E+00 -0.644613E-14 -0.495891E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481785E+01   -0.67724559E+01    0.27415141E-01    0.56439172E-05   -0.31196584E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.138

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05875   0.00183  -0.06034   0.00134   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.257265E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.699129E-01  0.707107E+00  0.255862E-13 -0.494359E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481767E+01   -0.67724550E+01    0.27329182E-01    0.10488769E-04   -0.30377921E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.140

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05670   0.00228  -0.05875   0.00183   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.256070E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.695882E-01  0.707107E+00 -0.157180E-13 -0.492063E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481762E+01   -0.67724551E+01    0.27217447E-01    0.16366381E-04   -0.29315765E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    315.843

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05421   0.00270  -0.05670   0.00228   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.254936E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.692798E-01  0.707107E+00  0.137710E-13 -0.489882E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481781E+01   -0.67724574E+01    0.27082370E-01    0.22871550E-04   -0.28028500E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.276

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05133   0.00307  -0.05421   0.00270   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.253413E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.688660E-01  0.707107E+00  0.467231E-14 -0.486956E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481754E+01   -0.67724552E+01    0.26926938E-01    0.29560148E-04   -0.26538347E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.472

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04810   0.00338  -0.05133   0.00307   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.251818E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.684324E-01  0.707107E+00  0.174781E-13 -0.483890E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481744E+01   -0.67724551E+01    0.26754362E-01    0.35981301E-04   -0.24870879E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.470

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04459   0.00364  -0.04810   0.00338   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.499660E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.678914E-01  0.707107E+00  0.209867E-13 -0.480065E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481757E+01   -0.67724577E+01    0.26567917E-01    0.41708810E-04   -0.23054485E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.306

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04085   0.00384  -0.04459   0.00364   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.495989E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.673926E-01  0.707107E+00  0.331492E-14 -0.476537E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481747E+01   -0.67724580E+01    0.26370782E-01    0.46367813E-04   -0.21119842E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    306.018

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03694   0.00397  -0.04085   0.00384   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.491273E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.667517E-01  0.707107E+00  0.000000E+00 -0.472006E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481707E+01   -0.67724553E+01    0.26166377E-01    0.49656838E-04   -0.19099382E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    303.646

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03293   0.00404  -0.03694   0.00397   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.487266E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.662070E-01  0.707107E+00  0.563293E-14 -0.468154E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481729E+01   -0.67724586E+01    0.25958094E-01    0.51369992E-04   -0.17026734E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.229

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02889   0.00404  -0.03293   0.00404   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.482651E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.655799E-01  0.707107E+00  0.675807E-15 -0.463720E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481730E+01   -0.67724594E+01    0.25749370E-01    0.51403822E-04   -0.14936168E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    298.807

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02488   0.00398  -0.02889   0.00404   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.478927E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.650737E-01  0.707107E+00  0.994543E-14 -0.460141E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481746E+01   -0.67724613E+01    0.25543512E-01    0.49768236E-04   -0.12862025E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.418

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02096   0.00385  -0.02488   0.00398   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.475081E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.645511E-01  0.707107E+00  0.414253E-14 -0.456445E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481742E+01   -0.67724605E+01    0.25343643E-01    0.46577080E-04   -0.10838174E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    294.099

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01721   0.00366  -0.02096   0.00385   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.471631E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.640823E-01  0.707107E+00 -0.155536E-13 -0.453130E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481726E+01   -0.67724581E+01    0.25152937E-01    0.42045233E-04   -0.88975025E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    291.886

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01368   0.00341  -0.01721   0.00366   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.468518E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.636592E-01  0.707107E+00  0.608669E-14 -0.450138E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481696E+01   -0.67724536E+01    0.24974211E-01    0.36470963E-04   -0.70713874E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    289.812

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01042   0.00310  -0.01368   0.00341   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.465096E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.631942E-01  0.707107E+00 -0.305480E-14 -0.446850E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481705E+01   -0.67724525E+01    0.24810016E-01    0.30216300E-04   -0.53892364E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    287.907

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00750   0.00274  -0.01042   0.00310   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.463112E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.629244E-01  0.707107E+00  0.212340E-13 -0.444943E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481720E+01   -0.67724519E+01    0.24663114E-01    0.23683268E-04   -0.38780663E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.202

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00496   0.00235  -0.00750   0.00274   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.459808E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.624755E-01  0.707107E+00 -0.151914E-14 -0.441768E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481697E+01   -0.67724481E+01    0.24536122E-01    0.17293901E-04   -0.25620490E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.728

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00283   0.00191  -0.00496   0.00235   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.458486E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.622958E-01  0.707107E+00  0.109820E-13 -0.440498E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481724E+01   -0.67724500E+01    0.24431045E-01    0.11457561E-04   -0.14620804E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.509

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00115   0.00144  -0.00283   0.00191   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.456530E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.620300E-01  0.707107E+00 -0.114196E-13 -0.438618E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481721E+01   -0.67724499E+01    0.24349314E-01    0.65452831E-05   -0.59545053E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.560

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00005   0.00095  -0.00115   0.00144   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.454994E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.618213E-01  0.707107E+00 -0.104829E-13 -0.437143E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481699E+01   -0.67724482E+01    0.24291427E-01    0.28643999E-05    0.24391891E-05

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.889

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00075   0.00045   0.00005   0.00095   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.454614E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.617696E-01  0.707107E+00 -0.175410E-14 -0.436777E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481719E+01   -0.67724502E+01    0.24257316E-01    0.64096744E-06    0.38792176E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.493

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00095  -0.00006   0.00075   0.00045   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.453470E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.616142E-01  0.707107E+00  0.162630E-14 -0.435679E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481707E+01   -0.67724486E+01    0.24247216E-01    0.10776494E-07    0.48952613E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.376

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00063  -0.00057   0.00095  -0.00006   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.454504E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.617547E-01  0.707107E+00 -0.681555E-14 -0.436672E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481721E+01   -0.67724488E+01    0.24261294E-01    0.10141636E-05    0.32754305E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.539

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00019  -0.00107   0.00063  -0.00057   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.454736E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.617863E-01  0.707107E+00  0.103928E-13 -0.436895E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481700E+01   -0.67724449E+01    0.24299282E-01    0.35932403E-05   -0.95710922E-05

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.980

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00150  -0.00155  -0.00019  -0.00107   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.456747E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.620596E-01  0.707107E+00  0.892509E-14 -0.438828E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481704E+01   -0.67724427E+01    0.24360668E-01    0.75953405E-05   -0.77398507E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.692

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00328  -0.00202  -0.00150  -0.00155   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.458158E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.622514E-01  0.707107E+00 -0.303888E-14 -0.440184E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481699E+01   -0.67724391E+01    0.24444853E-01    0.12782198E-04   -0.16971784E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.669

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00551  -0.00245  -0.00328  -0.00202   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.458296E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.622701E-01  0.707107E+00  0.607039E-14 -0.440316E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481715E+01   -0.67724380E+01    0.24551510E-01    0.18840831E-04   -0.28514386E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.907

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00816  -0.00284  -0.00551  -0.00245   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.461464E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.627007E-01  0.707107E+00  0.000000E+00 -0.443361E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481708E+01   -0.67724353E+01    0.24679971E-01    0.25396564E-04   -0.42192155E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.397

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01118  -0.00319  -0.00816  -0.00284   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.464349E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.630928E-01  0.707107E+00 -0.171628E-13 -0.446133E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481702E+01   -0.67724339E+01    0.24828733E-01    0.32034726E-04   -0.57793715E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    288.124

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01452  -0.00349  -0.01118  -0.00319   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.467830E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.635657E-01  0.707107E+00  0.582511E-15 -0.449478E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481691E+01   -0.67724327E+01    0.24995503E-01    0.38327904E-04   -0.75074288E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    290.059

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01813  -0.00374  -0.01452  -0.00349   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.472082E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.641436E-01  0.707107E+00 -0.355207E-14 -0.453564E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481699E+01   -0.67724334E+01    0.25177087E-01    0.43866641E-04   -0.93759466E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    292.166

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02196  -0.00392  -0.01813  -0.00374   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.475832E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.646533E-01  0.707107E+00 -0.166569E-13 -0.457168E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481724E+01   -0.67724349E+01    0.25369885E-01    0.48293083E-04   -0.11355047E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    294.403

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02594  -0.00404  -0.02196  -0.00392   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.480290E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.652591E-01  0.707107E+00  0.559635E-14 -0.461452E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481695E+01   -0.67724298E+01    0.25570756E-01    0.51323039E-04   -0.13413009E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.734

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03001  -0.00410  -0.02594  -0.00404   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.484481E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.658286E-01  0.707107E+00  0.594166E-14 -0.465479E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481735E+01   -0.67724310E+01    0.25777233E-01    0.52758255E-04   -0.15516781E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    299.131

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03410  -0.00409  -0.03001  -0.00410   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.488561E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.663832E-01  0.707107E+00  0.911936E-15 -0.469400E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481738E+01   -0.67724290E+01    0.25987215E-01    0.52492872E-04   -0.17632391E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.567

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03815  -0.00401  -0.03410  -0.00409   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.492593E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.669312E-01  0.707107E+00  0.111349E-13 -0.473275E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481718E+01   -0.67724262E+01    0.26198064E-01    0.50519999E-04   -0.19725292E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    304.014

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04209  -0.00386  -0.03815  -0.00401   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.496660E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.674839E-01  0.707107E+00  0.324828E-14 -0.477183E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481744E+01   -0.67724295E+01    0.26406180E-01    0.46943669E-04   -0.21760791E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    306.429

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04585  -0.00365  -0.04209  -0.00386   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.250311E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.680229E-01  0.707107E+00 -0.294947E-14 -0.480994E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481750E+01   -0.67724317E+01    0.26607498E-01    0.41980956E-04   -0.23704648E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.765

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04936  -0.00338  -0.04585  -0.00365   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.252027E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.684892E-01  0.707107E+00  0.547836E-14 -0.484292E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481730E+01   -0.67724314E+01    0.26797424E-01    0.35951177E-04   -0.25523742E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.969

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05258  -0.00305  -0.04936  -0.00338   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.253926E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.690055E-01  0.707107E+00  0.864027E-14 -0.487942E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481753E+01   -0.67724341E+01    0.26971196E-01    0.29261276E-04   -0.27186827E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.986

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05544  -0.00267  -0.05258  -0.00305   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.255314E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.693828E-01  0.707107E+00 -0.374614E-14 -0.490611E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481763E+01   -0.67724342E+01    0.27125330E-01    0.22372625E-04   -0.28665314E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.774

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05789  -0.00224  -0.05544  -0.00267   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.256783E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.697821E-01  0.707107E+00  0.274423E-14 -0.493434E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481734E+01   -0.67724300E+01    0.27257657E-01    0.15757023E-04   -0.29933845E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    316.310

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05990  -0.00177  -0.05789  -0.00224   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.257639E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.700147E-01  0.707107E+00 -0.176083E-13 -0.495079E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481746E+01   -0.67724302E+01    0.27366449E-01    0.98647377E-05   -0.30970650E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.573

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06142  -0.00127  -0.05990  -0.00177   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.258338E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.702046E-01  0.707107E+00 -0.685628E-15 -0.496421E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481743E+01   -0.67724300E+01    0.27450184E-01    0.50968377E-05   -0.31757833E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.544

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06244  -0.00075  -0.06142  -0.00127   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.259170E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.704309E-01  0.707107E+00 -0.377757E-14 -0.498021E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481759E+01   -0.67724328E+01    0.27507202E-01    0.17807642E-05   -0.32281618E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.206

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06292  -0.00022  -0.06244  -0.00075   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.258983E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.703799E-01  0.707107E+00  0.651833E-14 -0.497661E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481738E+01   -0.67724324E+01    0.27535636E-01    0.14971065E-06   -0.32532623E-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>  -0.06287   0.00032  -0.06292  -0.00022   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.258716E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.703075E-01  0.707107E+00 -0.156441E-13 -0.497149E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481748E+01   -0.67724347E+01    0.27534043E-01    0.32298676E-06   -0.32506173E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.517

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06228   0.00085  -0.06287   0.00032   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.258402E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.702219E-01  0.707107E+00  0.489695E-14 -0.496544E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481752E+01   -0.67724354E+01    0.27501925E-01    0.22923504E-05   -0.32202528E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.145

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06117   0.00137  -0.06228   0.00085   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.257786E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.700545E-01  0.707107E+00 -0.802638E-15 -0.495360E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481731E+01   -0.67724326E+01    0.27439907E-01    0.59197762E-05   -0.31626973E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.425

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05955   0.00187  -0.06117   0.00137   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.257132E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.698769E-01  0.707107E+00 -0.766760E-14 -0.494104E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481751E+01   -0.67724332E+01    0.27349715E-01    0.10948304E-04   -0.30789710E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.378

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05745   0.00233  -0.05955   0.00187   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.255880E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.695365E-01  0.707107E+00 -0.106541E-14 -0.491697E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481739E+01   -0.67724312E+01    0.27234106E-01    0.17024497E-04   -0.29705577E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    316.037

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05492   0.00275  -0.05745   0.00233   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.254594E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.691869E-01  0.707107E+00  0.877224E-14 -0.489225E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481730E+01   -0.67724303E+01    0.27096084E-01    0.23730595E-04   -0.28393593E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.435

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05198   0.00312  -0.05492   0.00275   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.252846E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.687117E-01  0.707107E+00  0.239373E-13 -0.485865E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481735E+01   -0.67724321E+01    0.26938416E-01    0.30613394E-04   -0.26876465E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.605

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04870   0.00344  -0.05198   0.00312   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.251061E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.682266E-01  0.707107E+00 -0.243106E-13 -0.482435E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481728E+01   -0.67724331E+01    0.26763580E-01    0.37214630E-04   -0.25180131E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.577

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04513   0.00370  -0.04870   0.00344   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.497910E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.676537E-01  0.707107E+00  0.235110E-13 -0.478384E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481720E+01   -0.67724335E+01    0.26573864E-01    0.43094650E-04   -0.23333356E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.375

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04133   0.00390  -0.04513   0.00370   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.494014E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.671242E-01  0.707107E+00 -0.607579E-14 -0.474640E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481712E+01   -0.67724327E+01    0.26372085E-01    0.47859337E-04   -0.21367352E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    306.033

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03736   0.00404  -0.04133   0.00390   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.489797E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.665511E-01  0.707107E+00  0.678000E-14 -0.470587E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481708E+01   -0.67724310E+01    0.26161889E-01    0.51189054E-04   -0.19315316E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    303.594

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03329   0.00410  -0.03736   0.00404   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.485743E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.660001E-01  0.707107E+00  0.356171E-14 -0.466692E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481710E+01   -0.67724296E+01    0.25947855E-01    0.52865723E-04   -0.17211830E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.111

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02919   0.00410  -0.03329   0.00410   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.481475E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.654201E-01  0.707107E+00  0.174060E-14 -0.462590E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481689E+01   -0.67724267E+01    0.25734827E-01    0.52794621E-04   -0.15092110E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    298.638

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02513   0.00403  -0.02919   0.00410   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.477603E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.648939E-01  0.707107E+00  0.111299E-13 -0.458869E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481692E+01   -0.67724275E+01    0.25526747E-01    0.51006026E-04   -0.12991204E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.224

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02117   0.00389  -0.02513   0.00403   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.473621E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.643527E-01  0.707107E+00  0.159555E-14 -0.455042E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481700E+01   -0.67724302E+01    0.25326901E-01    0.47639956E-04   -0.10943349E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    293.905

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01737   0.00370  -0.02117   0.00389   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.469975E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.638572E-01  0.707107E+00 -0.233935E-13 -0.451539E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481681E+01   -0.67724311E+01    0.25137805E-01    0.42935623E-04   -0.89814276E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    291.710

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01380   0.00344  -0.01737   0.00370   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.466353E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.633650E-01  0.707107E+00  0.141548E-13 -0.448058E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481662E+01   -0.67724315E+01    0.24961113E-01    0.37203578E-04   -0.71365527E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    289.660

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01052   0.00313  -0.01380   0.00344   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.462725E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.628720E-01  0.707107E+00 -0.165611E-13 -0.444572E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481668E+01   -0.67724335E+01    0.24798706E-01    0.30807531E-04   -0.54377973E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    287.775

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00757   0.00277  -0.01052   0.00313   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.459839E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.624797E-01  0.707107E+00 -0.134016E-13 -0.441798E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481693E+01   -0.67724363E+01    0.24652907E-01    0.24148743E-04   -0.39118838E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.083

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00500   0.00237  -0.00757   0.00277   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.457124E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.621108E-01  0.707107E+00  0.430001E-14 -0.439190E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481649E+01   -0.67724321E+01    0.24526419E-01    0.17644990E-04   -0.25828025E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.616

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00285   0.00193  -0.00500   0.00237   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.455203E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.618498E-01  0.707107E+00  0.000000E+00 -0.437344E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481654E+01   -0.67724333E+01    0.24421789E-01    0.11706964E-04   -0.14713665E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.401

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00115   0.00146  -0.00285   0.00193   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.454199E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.617133E-01  0.707107E+00  0.187179E-13 -0.436379E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481649E+01   -0.67724346E+01    0.24340804E-01    0.67077438E-05   -0.59479217E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.462

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00006   0.00097  -0.00115   0.00146   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.453448E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.616113E-01  0.707107E+00 -0.102184E-13 -0.435658E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481684E+01   -0.67724408E+01    0.24284353E-01    0.29566582E-05    0.33594529E-05

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.807

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00078   0.00046   0.00006   0.00097   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.453385E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.616027E-01  0.707107E+00  0.173794E-13 -0.435597E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481684E+01   -0.67724438E+01    0.24252500E-01    0.67926986E-06    0.40450472E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.437

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00099  -0.00005   0.00078   0.00046   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.453670E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.616414E-01  0.707107E+00  0.256432E-13 -0.435871E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481668E+01   -0.67724447E+01    0.24244977E-01    0.67576442E-08    0.51269693E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.350

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00069  -0.00056   0.00099  -0.00005   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.454485E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.617521E-01  0.707107E+00 -0.354688E-13 -0.436653E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481685E+01   -0.67724483E+01    0.24261549E-01    0.97221386E-06    0.35693335E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.542

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00012  -0.00106   0.00069  -0.00056   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.455485E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.618880E-01  0.707107E+00  0.135499E-13 -0.437614E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481684E+01   -0.67724495E+01    0.24302079E-01    0.35107204E-05   -0.60059159E-05

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.012

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00141  -0.00154  -0.00012  -0.00106   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.457005E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.620946E-01  0.707107E+00  0.177149E-13 -0.439075E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481668E+01   -0.67724486E+01    0.24366150E-01    0.74625077E-05   -0.73161142E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.756

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00319  -0.00200  -0.00141  -0.00154   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.459323E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.624097E-01  0.707107E+00  0.174384E-13 -0.441303E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481679E+01   -0.67724497E+01    0.24452769E-01    0.12582210E-04   -0.16471808E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.761

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00540  -0.00243  -0.00319  -0.00200   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.461571E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.627151E-01  0.707107E+00 -0.245468E-14 -0.443463E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481689E+01   -0.67724503E+01    0.24561022E-01    0.18554248E-04   -0.27925145E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    285.017

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00803  -0.00282  -0.00540  -0.00243   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.464535E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.631179E-01  0.707107E+00 -0.200748E-13 -0.446311E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481666E+01   -0.67724477E+01    0.24690236E-01    0.25006882E-04   -0.41497998E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.517

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01102  -0.00317  -0.00803  -0.00282   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.467128E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.634703E-01  0.707107E+00 -0.167107E-13 -0.448803E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481674E+01   -0.67724489E+01    0.24839247E-01    0.31530497E-04   -0.56977754E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    288.246

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01434  -0.00346  -0.01102  -0.00317   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.470238E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.638929E-01  0.707107E+00 -0.437883E-14 -0.451791E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481670E+01   -0.67724500E+01    0.25006210E-01    0.37703004E-04   -0.74119222E-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>  -0.01792  -0.00370  -0.01434  -0.00346   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.475179E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.645644E-01  0.707107E+00 -0.686659E-14 -0.456539E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481689E+01   -0.67724539E+01    0.25188488E-01    0.43117445E-04   -0.92647678E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    292.298

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02171  -0.00388  -0.01792  -0.00370   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.478209E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.649763E-01  0.707107E+00  0.234762E-13 -0.459452E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481672E+01   -0.67724544E+01    0.25382820E-01    0.47413971E-04   -0.11226320E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    294.554

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02565  -0.00400  -0.02171  -0.00388   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.481899E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.654778E-01  0.707107E+00  0.849480E-14 -0.462998E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481701E+01   -0.67724591E+01    0.25585763E-01    0.50305126E-04   -0.13264605E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.909

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02968  -0.00405  -0.02565  -0.00400   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.485835E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.660126E-01  0.707107E+00 -0.113441E-13 -0.466780E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481703E+01   -0.67724603E+01    0.25793984E-01    0.51595631E-04   -0.15346231E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    299.325

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03372  -0.00404  -0.02968  -0.00405   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.490041E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.665843E-01  0.707107E+00  0.240222E-13 -0.470822E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481690E+01   -0.67724594E+01    0.26004264E-01    0.51192512E-04   -0.17436939E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.765

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03772  -0.00395  -0.03372  -0.00404   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.493985E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.671203E-01  0.707107E+00 -0.896927E-15 -0.474612E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481712E+01   -0.67724615E+01    0.26213165E-01    0.49112469E-04   -0.19502131E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    304.189

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04160  -0.00380  -0.03772  -0.00395   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.498117E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.676818E-01  0.707107E+00  0.961348E-14 -0.478583E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481717E+01   -0.67724615E+01    0.26417117E-01    0.45484338E-04   -0.21507439E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    306.556

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04529  -0.00359  -0.04160  -0.00380   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.251012E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.682134E-01  0.707107E+00  0.163770E-13 -0.482341E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481709E+01   -0.67724597E+01    0.26612672E-01    0.40541533E-04   -0.23419306E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.825

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04875  -0.00332  -0.04529  -0.00359   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.253002E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.687543E-01  0.707107E+00  0.265454E-13 -0.486166E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481706E+01   -0.67724583E+01    0.26796448E-01    0.34606879E-04   -0.25205560E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.958

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05190  -0.00299  -0.04875  -0.00332   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.254801E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.692432E-01  0.707107E+00  0.791059E-14 -0.489624E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481705E+01   -0.67724571E+01    0.26965215E-01    0.28073344E-04   -0.26835966E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.916

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05470  -0.00261  -0.05190  -0.00299   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.255985E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.695652E-01  0.707107E+00 -0.442833E-14 -0.491900E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481726E+01   -0.67724583E+01    0.27115933E-01    0.21377259E-04   -0.28282758E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.665

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05710  -0.00218  -0.05470  -0.00261   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.257248E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.699083E-01  0.707107E+00 -0.875870E-14 -0.494326E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481713E+01   -0.67724564E+01    0.27245822E-01    0.14970520E-04   -0.29521141E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    316.173

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05905  -0.00172  -0.05710  -0.00218   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.258110E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.701427E-01  0.707107E+00  0.886150E-14 -0.495984E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481711E+01   -0.67724560E+01    0.27352324E-01    0.92888267E-05   -0.30529747E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.409

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06052  -0.00123  -0.05905  -0.00172   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.258600E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.702758E-01  0.707107E+00 -0.618255E-14 -0.496925E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481717E+01   -0.67724566E+01    0.27433108E-01    0.47228862E-05   -0.31291053E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.346

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06149  -0.00071  -0.06052  -0.00123   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.259159E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.704278E-01  0.707107E+00 -0.982354E-14 -0.498000E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481722E+01   -0.67724569E+01    0.27486184E-01    0.15892676E-05   -0.31791771E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.962

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06194  -0.00018  -0.06149  -0.00071   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.259191E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.704364E-01  0.707107E+00 -0.230933E-13 -0.498061E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481702E+01   -0.67724543E+01    0.27510187E-01    0.10643457E-06   -0.32023168E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.241

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06185   0.00035  -0.06194  -0.00018   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.258822E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.703362E-01  0.707107E+00  0.824338E-14 -0.497352E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481727E+01   -0.67724556E+01    0.27504599E-01    0.37625342E-06   -0.31981297E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.176

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06125   0.00087  -0.06185   0.00035   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.258446E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.702340E-01  0.707107E+00  0.174831E-13 -0.496629E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481729E+01   -0.67724542E+01    0.27469479E-01    0.23762520E-05   -0.31667075E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.768

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06012   0.00138  -0.06125   0.00087   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.257702E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.700318E-01  0.707107E+00 -0.125372E-13 -0.495200E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481706E+01   -0.67724496E+01    0.27405311E-01    0.59610458E-05   -0.31086282E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.023

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05850   0.00186  -0.06012   0.00138   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.256526E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.697121E-01  0.707107E+00  0.458696E-14 -0.492939E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481722E+01   -0.67724481E+01    0.27313332E-01    0.10871826E-04   -0.30249473E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    316.956

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05642   0.00231  -0.05850   0.00186   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.255263E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.693689E-01  0.707107E+00 -0.148877E-13 -0.490512E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481719E+01   -0.67724444E+01    0.27196089E-01    0.16756657E-04   -0.29171779E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    315.596

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05391   0.00272  -0.05642   0.00231   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.253655E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.689317E-01  0.707107E+00 -0.945268E-14 -0.487421E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481703E+01   -0.67724403E+01    0.27056986E-01    0.23202847E-04   -0.27872489E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    313.981

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05101   0.00308  -0.05391   0.00272   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.252146E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.685215E-01  0.707107E+00 -0.654646E-14 -0.484520E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481687E+01   -0.67724377E+01    0.26899257E-01    0.29770513E-04   -0.26374488E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.151

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04778   0.00339  -0.05101   0.00308   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.250442E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.680583E-01  0.707107E+00  0.314685E-14 -0.481245E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481683E+01   -0.67724374E+01    0.26725786E-01    0.36020663E-04   -0.24703725E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.138

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04427   0.00364  -0.04778   0.00339   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.496910E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.675178E-01  0.707107E+00 -0.512588E-14 -0.477423E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481700E+01   -0.67724398E+01    0.26539070E-01    0.41541947E-04   -0.22888739E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    307.971

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04054   0.00382  -0.04427   0.00364   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.493390E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.670394E-01  0.707107E+00  0.223251E-14 -0.474040E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481677E+01   -0.67724375E+01    0.26341555E-01    0.45970069E-04   -0.20960249E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    305.679

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03665   0.00395  -0.04054   0.00382   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.489704E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.665384E-01  0.707107E+00  0.112587E-13 -0.470498E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481694E+01   -0.67724382E+01    0.26136222E-01    0.49011937E-04   -0.18950751E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    303.296

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03267   0.00401  -0.03665   0.00395   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.485899E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.660214E-01  0.707107E+00 -0.682159E-14 -0.466842E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481690E+01   -0.67724359E+01    0.25926885E-01    0.50466727E-04   -0.16894027E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    300.867

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02867   0.00400  -0.03267   0.00401   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.481950E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.654846E-01  0.707107E+00 -0.293894E-14 -0.463046E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481672E+01   -0.67724324E+01    0.25718066E-01    0.50247179E-04   -0.14824519E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    298.444

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02471   0.00392  -0.02867   0.00400   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.477433E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.648708E-01  0.707107E+00  0.978428E-14 -0.458706E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481664E+01   -0.67724307E+01    0.25513924E-01    0.48386575E-04   -0.12776584E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.075

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02086   0.00378  -0.02471   0.00392   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.473125E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.642854E-01  0.707107E+00  0.173122E-14 -0.454566E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481651E+01   -0.67724296E+01    0.25317858E-01    0.45027200E-04   -0.10783811E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    293.800

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01717   0.00359  -0.02086   0.00378   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.470139E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.638796E-01  0.707107E+00 -0.263435E-13 -0.451697E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481664E+01   -0.67724318E+01    0.25132534E-01    0.40405294E-04   -0.88784589E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    291.649

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01371   0.00333  -0.01717   0.00359   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.465993E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.633161E-01  0.707107E+00  0.174164E-14 -0.447712E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481647E+01   -0.67724311E+01    0.24959984E-01    0.34828690E-04   -0.70910216E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    289.647

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01054   0.00302  -0.01371   0.00333   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.462523E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.628445E-01  0.707107E+00  0.288811E-13 -0.444378E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481657E+01   -0.67724325E+01    0.24802193E-01    0.28656348E-04   -0.54498902E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    287.816

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00770   0.00266  -0.01054   0.00302   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.459962E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.624964E-01  0.707107E+00 -0.309423E-13 -0.441917E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481650E+01   -0.67724317E+01    0.24661377E-01    0.22280077E-04   -0.39810276E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.182

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00524   0.00226  -0.00770   0.00266   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.457501E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.621620E-01  0.707107E+00  0.211773E-14 -0.439552E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481639E+01   -0.67724302E+01    0.24539671E-01    0.16103016E-04   -0.27076042E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.769

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00319   0.00183  -0.00524   0.00226   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.455717E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.619195E-01  0.707107E+00 -0.275740E-13 -0.437837E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481651E+01   -0.67724309E+01    0.24438694E-01    0.10514030E-04   -0.16496461E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.598

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00159   0.00137  -0.00319   0.00183   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.453823E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.616622E-01  0.707107E+00 -0.108780E-13 -0.436018E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481633E+01   -0.67724284E+01    0.24359957E-01    0.58625292E-05   -0.82376859E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.684

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00047   0.00088  -0.00159   0.00137   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.452971E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.615465E-01  0.707107E+00  0.127651E-13 -0.435199E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481632E+01   -0.67724279E+01    0.24304814E-01    0.24401362E-05   -0.24292770E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.044

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00016   0.00038  -0.00047   0.00088   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.451842E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.613930E-01  0.707107E+00  0.144356E-13 -0.434114E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481651E+01   -0.67724298E+01    0.24274105E-01    0.46049639E-06    0.83802975E-05

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.688

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00029  -0.00012   0.00016   0.00038   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.452759E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.615176E-01  0.707107E+00  0.133524E-13 -0.434995E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481633E+01   -0.67724283E+01    0.24268067E-01    0.46322785E-07    0.15137035E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.618

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00008  -0.00062   0.00029  -0.00012   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.452601E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.614962E-01  0.707107E+00  0.452694E-15 -0.434844E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481620E+01   -0.67724273E+01    0.24286439E-01    0.12222093E-05   -0.41219140E-05

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.831

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00095  -0.00112  -0.00008  -0.00062   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.454217E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.617158E-01  0.707107E+00  0.143529E-13 -0.436396E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481650E+01   -0.67724303E+01    0.24328897E-01    0.39149767E-05   -0.49094243E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.323

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00230  -0.00159  -0.00095  -0.00112   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.454470E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.617502E-01  0.707107E+00  0.289455E-13 -0.436640E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481616E+01   -0.67724270E+01    0.24394864E-01    0.79581920E-05   -0.11908132E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.089

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00412  -0.00204  -0.00230  -0.00159   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.457259E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.621292E-01  0.707107E+00  0.678020E-14 -0.439320E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481604E+01   -0.67724255E+01    0.24483570E-01    0.13102081E-04   -0.21299766E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.118

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00637  -0.00246  -0.00412  -0.00204   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.458575E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.623080E-01  0.707107E+00  0.874841E-15 -0.440584E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481640E+01   -0.67724288E+01    0.24593878E-01    0.19026842E-04   -0.32938365E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    285.398

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00902  -0.00284  -0.00637  -0.00246   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.462495E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.628408E-01  0.707107E+00  0.617197E-15 -0.444351E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481637E+01   -0.67724281E+01    0.24724479E-01    0.25362842E-04   -0.46642422E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.914

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01203  -0.00318  -0.00902  -0.00284   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.464816E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.631562E-01  0.707107E+00 -0.941310E-15 -0.446582E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481604E+01   -0.67724249E+01    0.24873947E-01    0.31709026E-04   -0.62197040E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    288.648

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01535  -0.00346  -0.01203  -0.00318   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.469096E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.637378E-01  0.707107E+00 -0.127090E-14 -0.450694E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481631E+01   -0.67724279E+01    0.25040238E-01    0.37657740E-04   -0.79356280E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    290.578

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01892  -0.00369  -0.01535  -0.00346   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.471639E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.640834E-01  0.707107E+00  0.163834E-13 -0.453138E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481654E+01   -0.67724308E+01    0.25220791E-01    0.42822228E-04   -0.97846525E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    292.673

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02270  -0.00386  -0.01892  -0.00369   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.475973E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.646724E-01  0.707107E+00  0.218287E-14 -0.457303E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481630E+01   -0.67724288E+01    0.25412807E-01    0.46862901E-04   -0.11737070E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    294.902

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02662  -0.00397  -0.02270  -0.00386   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.480178E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.652440E-01  0.707107E+00  0.335742E-14 -0.461345E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481636E+01   -0.67724296E+01    0.25613161E-01    0.49508957E-04   -0.13761286E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    297.227

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03061  -0.00401  -0.02662  -0.00397   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.484411E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.658192E-01  0.707107E+00 -0.703134E-14 -0.465412E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481648E+01   -0.67724305E+01    0.25818447E-01    0.50580075E-04   -0.15824335E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    299.609

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03461  -0.00399  -0.03061  -0.00401   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.488858E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.664236E-01  0.707107E+00  0.151956E-14 -0.469686E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481679E+01   -0.67724327E+01    0.26025380E-01    0.49998274E-04   -0.17892443E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    302.010

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03855  -0.00390  -0.03461  -0.00399   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.493539E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.670598E-01  0.707107E+00  0.218274E-13 -0.474184E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481669E+01   -0.67724308E+01    0.26230955E-01    0.47791831E-04   -0.19931561E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    304.396

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04237  -0.00375  -0.03855  -0.00390   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.497579E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.676087E-01  0.707107E+00 -0.105354E-13 -0.478066E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481653E+01   -0.67724288E+01    0.26432269E-01    0.44092118E-04   -0.21907868E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    306.732

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04601  -0.00353  -0.04237  -0.00375   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     164
========================================

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.250841E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.681668E-01  0.707107E+00  0.883145E-14 -0.482012E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481680E+01   -0.67724320E+01    0.26626119E-01    0.39128325E-04   -0.23788243E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.981

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04940  -0.00325  -0.04601  -0.00353   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     165
========================================

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.252342E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.685750E-01  0.707107E+00 -0.800675E-14 -0.484898E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481679E+01   -0.67724335E+01    0.26809163E-01    0.33218756E-04   -0.25540791E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    311.106

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05248  -0.00292  -0.04940  -0.00325   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     166
========================================

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.253979E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.690197E-01  0.707107E+00  0.132201E-13 -0.488043E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481660E+01   -0.67724337E+01    0.26977514E-01    0.26750853E-04   -0.27135399E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    313.059

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05521  -0.00253  -0.05248  -0.00292   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     167
========================================

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.255201E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.693520E-01  0.707107E+00 -0.807979E-14 -0.490393E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481667E+01   -0.67724361E+01    0.27126868E-01    0.20164479E-04   -0.28544371E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.792

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05753  -0.00210  -0.05521  -0.00253   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     168
========================================

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.256353E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.696650E-01  0.707107E+00 -0.140700E-13 -0.492606E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481696E+01   -0.67724395E+01    0.27253735E-01    0.13916874E-04   -0.29743134E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    316.265

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05940  -0.00164  -0.05753  -0.00210   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     169
========================================

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.257209E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.698977E-01  0.707107E+00  0.217954E-13 -0.494251E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481682E+01   -0.67724378E+01    0.27355854E-01    0.84434654E-05   -0.30710818E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.450

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06079  -0.00115  -0.05940  -0.00164   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     170
========================================

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.257947E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.700983E-01  0.707107E+00  0.119227E-13 -0.495670E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481656E+01   -0.67724351E+01    0.27432144E-01    0.41233234E-05   -0.31430622E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.335

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06168  -0.00063  -0.06079  -0.00115   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     171
========================================

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.258291E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.701920E-01  0.707107E+00 -0.255117E-13 -0.496332E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481669E+01   -0.67724374E+01    0.27482013E-01    0.12538570E-05   -0.31889997E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.914

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06205  -0.00011  -0.06168  -0.00063   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     172
========================================

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.258531E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.702572E-01  0.707107E+00  0.274368E-13 -0.496793E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481699E+01   -0.67724428E+01    0.27504787E-01    0.35467224E-07   -0.32080738E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.178

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06189   0.00042  -0.06205  -0.00011   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     173
========================================

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.258587E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.702723E-01  0.707107E+00 -0.459313E-14 -0.496900E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481702E+01   -0.67724466E+01    0.27499572E-01    0.55981182E-06   -0.31999098E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.117

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06121   0.00094  -0.06189   0.00042   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     174
========================================

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.258318E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.701993E-01  0.707107E+00 -0.264463E-13 -0.496384E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481675E+01   -0.67724475E+01    0.27465542E-01    0.28014486E-05   -0.31645936E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.722

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06001   0.00145  -0.06121   0.00094   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     175
========================================

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.257739E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.700419E-01  0.707107E+00 -0.162590E-13 -0.495271E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481696E+01   -0.67724525E+01    0.27402651E-01    0.66146366E-05   -0.31026849E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.993

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05832   0.00193  -0.06001   0.00145   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     176
========================================

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.256735E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.697688E-01  0.707107E+00 -0.868450E-14 -0.493340E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481696E+01   -0.67724547E+01    0.27312098E-01    0.11740813E-04   -0.30152184E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    316.942

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05616   0.00238  -0.05832   0.00193   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     177
========================================

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.255718E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.694923E-01  0.707107E+00  0.576817E-14 -0.491385E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481694E+01   -0.67724561E+01    0.27195882E-01    0.17829206E-04   -0.29036838E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    315.593

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05357   0.00279  -0.05616   0.00238   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     178
========================================

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.254324E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.691134E-01  0.707107E+00  0.916106E-14 -0.488706E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481680E+01   -0.67724559E+01    0.27056471E-01    0.24462337E-04   -0.27699930E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    313.975

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05060   0.00315  -0.05357   0.00279   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     179
========================================

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.252852E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.687134E-01  0.707107E+00  0.138069E-14 -0.485877E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481677E+01   -0.67724563E+01    0.26896681E-01    0.31188104E-04   -0.26164396E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.121

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04730   0.00346  -0.05060   0.00315   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     180
========================================

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.251232E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.682730E-01  0.707107E+00  0.567681E-14 -0.482763E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481683E+01   -0.67724574E+01    0.26719714E-01    0.37550253E-04   -0.24456522E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.068

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04372   0.00370  -0.04730   0.00346   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     181
========================================

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.498962E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.677966E-01  0.707107E+00  0.156015E-13 -0.479394E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481676E+01   -0.67724572E+01    0.26529181E-01    0.43123536E-04   -0.22605424E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    307.856

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03992   0.00389  -0.04372   0.00370   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     182
========================================

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.495150E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.672785E-01  0.707107E+00 -0.560638E-14 -0.475731E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481661E+01   -0.67724563E+01    0.26328746E-01    0.47542036E-04   -0.20642449E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    305.531

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03597   0.00401  -0.03992   0.00389   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     183
========================================

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.490997E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.667141E-01  0.707107E+00  0.579704E-14 -0.471740E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481662E+01   -0.67724573E+01    0.26122139E-01    0.50522937E-04   -0.18600573E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    303.133

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03194   0.00406  -0.03597   0.00401   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     184
========================================

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.486626E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.661201E-01  0.707107E+00  0.165146E-14 -0.467539E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481662E+01   -0.67724586E+01    0.25912954E-01    0.51883997E-04   -0.16513788E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    300.706

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02788   0.00405  -0.03194   0.00406   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     185
========================================

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.482162E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.655134E-01  0.707107E+00  0.131891E-13 -0.463250E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481637E+01   -0.67724575E+01    0.25704536E-01    0.51550987E-04   -0.14416510E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    298.287

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02387   0.00397  -0.02788   0.00405   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     186
========================================

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.477981E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.649452E-01  0.707107E+00  0.258516E-14 -0.459232E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481612E+01   -0.67724563E+01    0.25500124E-01    0.49559354E-04   -0.12343033E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    295.915

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01997   0.00383  -0.02387   0.00397   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     187
========================================

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.474555E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.644797E-01  0.707107E+00 -0.510508E-14 -0.455940E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481615E+01   -0.67724575E+01    0.25302677E-01    0.46050307E-04   -0.10326987E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    293.624

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01625   0.00362  -0.01997   0.00383   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     188
========================================

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.470624E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.639454E-01  0.707107E+00 -0.213275E-13 -0.452163E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481647E+01   -0.67724611E+01    0.25114926E-01    0.41257293E-04   -0.84008599E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    291.445

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01276   0.00336  -0.01625   0.00362   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     189
========================================

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.467328E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.634975E-01  0.707107E+00 -0.193228E-14 -0.448995E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481620E+01   -0.67724581E+01    0.24939629E-01    0.35492106E-04   -0.65955440E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    289.411

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00955   0.00304  -0.01276   0.00336   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     190
========================================

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.464297E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.630856E-01  0.707107E+00 -0.209244E-13 -0.446082E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481644E+01   -0.67724597E+01    0.24779324E-01    0.29126171E-04   -0.49398825E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    287.550

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00669   0.00268  -0.00955   0.00304   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     191
========================================

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.461807E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.627472E-01  0.707107E+00 -0.905660E-14 -0.443689E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481642E+01   -0.67724580E+01    0.24636208E-01    0.22565513E-04   -0.34602522E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    285.890

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00422   0.00227  -0.00669   0.00268   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     192
========================================

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.459907E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.624889E-01  0.707107E+00 -0.120583E-13 -0.441863E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481625E+01   -0.67724541E+01    0.24512267E-01    0.16226105E-04   -0.21802019E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.451

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00217   0.00183  -0.00422   0.00227   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     193
========================================

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.457959E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.622242E-01  0.707107E+00 -0.147864E-14 -0.439992E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481627E+01   -0.67724520E+01    0.24409427E-01    0.10508976E-04   -0.11201253E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.258

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00057   0.00136  -0.00217   0.00183   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     194
========================================

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.456850E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.620735E-01  0.707107E+00 -0.101736E-13 -0.438926E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481629E+01   -0.67724502E+01    0.24329843E-01    0.57770647E-05   -0.29694443E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.334

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00053   0.00086  -0.00057   0.00136   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     195
========================================

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.455348E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.618694E-01  0.707107E+00 -0.127548E-14 -0.437483E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481634E+01   -0.67724498E+01    0.24274960E-01    0.23327555E-05    0.27624531E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.697

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00114   0.00035   0.00053   0.00086   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     196
========================================

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.454907E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.618094E-01  0.707107E+00  0.129625E-13 -0.437059E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481619E+01   -0.67724483E+01    0.24245378E-01    0.39337992E-06    0.59041296E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.354

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00124  -0.00016   0.00114   0.00035   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     197
========================================

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.454549E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.617608E-01  0.707107E+00 -0.835744E-14 -0.436715E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481609E+01   -0.67724478E+01    0.24241143E-01    0.79748953E-07    0.64069082E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.305

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00082  -0.00067   0.00124  -0.00016   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     198
========================================

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.455047E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.618285E-01  0.707107E+00  0.656414E-14 -0.437194E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481631E+01   -0.67724503E+01    0.24261535E-01    0.14097128E-05    0.42638209E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.542

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00010  -0.00117   0.00082  -0.00067   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     199
========================================

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.455789E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.619294E-01  0.707107E+00 -0.236607E-13 -0.437907E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481627E+01   -0.67724494E+01    0.24305850E-01    0.43010612E-05   -0.49157710E-05

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.056

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00151  -0.00165  -0.00010  -0.00117   0.00015

           RANDOM_SEED =            789101               12                0

========================================
         MD step No.     200
========================================

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.457154E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.621148E-01  0.707107E+00  0.539404E-14 -0.439218E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481616E+01   -0.67724472E+01    0.24373484E-01    0.85779163E-05   -0.77863676E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.841

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00339  -0.00211  -0.00151  -0.00165   0.00015

           RANDOM_SEED =            789101               12                0

