                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    0.70000   0.70000  0.402932E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.350396E+01  0.707107E+00  0.000000E+00 -0.247767E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67558616E+01   -0.67244417E+01    0.27797347E-01    0.00000000E+00    0.00000000E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    322.573

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

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483896E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210403E+01  0.707107E+00 -0.829969E-16 -0.148777E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215204E+01   -0.67244413E+01    0.24284792E-01    0.79061572E-06   -0.12965534E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.812

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

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484056E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210472E+01  0.707107E+00  0.140345E-13 -0.148827E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215347E+01   -0.67244406E+01    0.24320340E-01    0.31146585E-05   -0.51665399E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.224

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

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484201E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210536E+01  0.707107E+00 -0.194155E-13 -0.148871E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215474E+01   -0.67244393E+01    0.24379268E-01    0.68324235E-05   -0.11551465E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.908

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

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484363E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210606E+01  0.707107E+00  0.637680E-14 -0.148921E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215612E+01   -0.67244380E+01    0.24461584E-01    0.11717366E-04   -0.20354361E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.863

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

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484532E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210680E+01  0.707107E+00  0.221537E-13 -0.148973E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215764E+01   -0.67244382E+01    0.24566672E-01    0.17465904E-04   -0.31439775E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    285.083

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

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484718E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210761E+01  0.707107E+00  0.437773E-14 -0.149031E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215925E+01   -0.67244386E+01    0.24693186E-01    0.23715008E-04   -0.44634782E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.551

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

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484892E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210837E+01  0.707107E+00  0.651003E-14 -0.149084E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216073E+01   -0.67244393E+01    0.24839101E-01    0.30065460E-04   -0.59731205E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    288.244

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

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485071E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210915E+01  0.707107E+00  0.331884E-15 -0.149140E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216231E+01   -0.67244404E+01    0.25001741E-01    0.36109539E-04   -0.76488941E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    290.131

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

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485235E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210987E+01  0.707107E+00  0.180096E-13 -0.149190E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216383E+01   -0.67244412E+01    0.25178054E-01    0.41460512E-04   -0.94640374E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    292.177

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02203  -0.00382  -0.01830  -0.00363   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485397E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211058E+01  0.707107E+00 -0.133210E-13 -0.149241E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216515E+01   -0.67244390E+01    0.25365298E-01    0.45778097E-04   -0.11389539E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    294.350

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02591  -0.00394  -0.02203  -0.00382   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485547E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211123E+01  0.707107E+00 -0.148422E-13 -0.149287E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216632E+01   -0.67244360E+01    0.25561347E-01    0.48783587E-04   -0.13394590E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.625

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02988  -0.00400  -0.02591  -0.00394   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485706E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211193E+01  0.707107E+00 -0.994572E-15 -0.149336E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216779E+01   -0.67244357E+01    0.25764223E-01    0.50271916E-04   -0.15446932E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    298.980

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03387  -0.00399  -0.02988  -0.00400   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485836E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211250E+01  0.707107E+00  0.884436E-14 -0.149376E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216905E+01   -0.67244371E+01    0.25971381E-01    0.50125253E-04   -0.17513184E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.384

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03783  -0.00392  -0.03387  -0.00399   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485969E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211308E+01  0.707107E+00 -0.136649E-13 -0.149418E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217000E+01   -0.67244365E+01    0.26179589E-01    0.48329051E-04   -0.19559261E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    303.800

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04168  -0.00378  -0.03783  -0.00392   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486077E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211356E+01  0.707107E+00  0.119277E-13 -0.149451E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217084E+01   -0.67244382E+01    0.26384891E-01    0.44978821E-04   -0.21550905E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    306.182

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04536  -0.00358  -0.04168  -0.00378   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486167E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211395E+01  0.707107E+00 -0.139614E-13 -0.149479E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217196E+01   -0.67244440E+01    0.26582552E-01    0.40283968E-04   -0.23454339E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.476

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04881  -0.00332  -0.04536  -0.00358   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486230E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211423E+01  0.707107E+00  0.000000E+00 -0.149499E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217243E+01   -0.67244447E+01    0.26768237E-01    0.34558600E-04   -0.25237040E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.631

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05197  -0.00299  -0.04881  -0.00332   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486267E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211439E+01  0.707107E+00 -0.447097E-15 -0.149510E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217245E+01   -0.67244424E+01    0.26938569E-01    0.28190650E-04   -0.26868460E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.607

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05477  -0.00262  -0.05197  -0.00299   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486283E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211446E+01  0.707107E+00 -0.166614E-13 -0.149515E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217271E+01   -0.67244440E+01    0.27090652E-01    0.21613150E-04   -0.28320574E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.372

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05719  -0.00220  -0.05477  -0.00262   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486281E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211446E+01  0.707107E+00  0.811042E-14 -0.149515E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217307E+01   -0.67244476E+01    0.27221787E-01    0.15274281E-04   -0.29568362E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    315.894

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05916  -0.00175  -0.05719  -0.00220   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486260E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211437E+01  0.707107E+00  0.639308E-14 -0.149508E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217289E+01   -0.67244477E+01    0.27329636E-01    0.96086682E-05   -0.30590249E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.145

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06067  -0.00126  -0.05916  -0.00175   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486217E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211419E+01  0.707107E+00  0.205357E-14 -0.149495E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217238E+01   -0.67244466E+01    0.27412325E-01    0.50056982E-05   -0.31368492E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.105

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06168  -0.00075  -0.06067  -0.00126   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486145E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211387E+01  0.707107E+00  0.497325E-14 -0.149473E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217143E+01   -0.67244442E+01    0.27468210E-01    0.17838274E-05   -0.31889487E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.753

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06217  -0.00023  -0.06168  -0.00075   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486012E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211330E+01  0.707107E+00 -0.113231E-13 -0.149433E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217050E+01   -0.67244471E+01    0.27495860E-01    0.16818628E-06   -0.32144040E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.074

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06214   0.00029  -0.06217  -0.00023   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485902E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211281E+01  0.707107E+00  0.907554E-14 -0.149398E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216974E+01   -0.67244499E+01    0.27494616E-01    0.27335354E-06   -0.32127602E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.060

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06158   0.00082  -0.06214   0.00029   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485752E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211216E+01  0.707107E+00 -0.147290E-13 -0.149352E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216837E+01   -0.67244497E+01    0.27464338E-01    0.20935881E-05   -0.31840379E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.708

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06051   0.00132  -0.06158   0.00082   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485578E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211140E+01  0.707107E+00 -0.157249E-13 -0.149299E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216673E+01   -0.67244485E+01    0.27405463E-01    0.55023130E-05   -0.31287350E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.025

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05895   0.00181  -0.06051   0.00132   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485403E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211064E+01  0.707107E+00 -0.168095E-14 -0.149245E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216509E+01   -0.67244474E+01    0.27319585E-01    0.10261558E-04   -0.30478203E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.029

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05691   0.00226  -0.05895   0.00181   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485205E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210978E+01  0.707107E+00  0.729740E-14 -0.149184E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216342E+01   -0.67244482E+01    0.27208527E-01    0.16042045E-04   -0.29427065E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    315.740

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05445   0.00267  -0.05691   0.00226   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485037E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210904E+01  0.707107E+00 -0.210551E-13 -0.149132E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216184E+01   -0.67244475E+01    0.27074901E-01    0.22445000E-04   -0.28152208E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.189

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05159   0.00304  -0.05445   0.00267   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484844E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210820E+01  0.707107E+00  0.795674E-14 -0.149072E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216005E+01   -0.67244476E+01    0.26921587E-01    0.29038460E-04   -0.26675615E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.410

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04840   0.00335  -0.05159   0.00304   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484670E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210744E+01  0.707107E+00  0.119874E-13 -0.149019E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215866E+01   -0.67244500E+01    0.26750728E-01    0.35380086E-04   -0.25022512E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.427

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04491   0.00361  -0.04840   0.00335   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484494E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210667E+01  0.707107E+00  0.136292E-13 -0.148964E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215697E+01   -0.67244493E+01    0.26565568E-01    0.41042679E-04   -0.23221007E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.279

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04120   0.00381  -0.04491   0.00361   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484327E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210594E+01  0.707107E+00 -0.451605E-14 -0.148913E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215515E+01   -0.67244465E+01    0.26369669E-01    0.45655961E-04   -0.21301565E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    306.005

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03732   0.00395  -0.04120   0.00381   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484155E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210519E+01  0.707107E+00  0.287723E-14 -0.148859E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215359E+01   -0.67244464E+01    0.26166109E-01    0.48919153E-04   -0.19296417E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    303.643

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03334   0.00401  -0.03732   0.00395   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484026E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210462E+01  0.707107E+00  0.243417E-13 -0.148819E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215260E+01   -0.67244475E+01    0.25958242E-01    0.50623249E-04   -0.17239055E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.231

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02933   0.00401  -0.03334   0.00401   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483870E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210394E+01  0.707107E+00  0.159542E-13 -0.148771E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215159E+01   -0.67244503E+01    0.25749788E-01    0.50662460E-04   -0.15163679E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    298.812

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02535   0.00395  -0.02933   0.00401   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483736E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210336E+01  0.707107E+00 -0.645556E-14 -0.148730E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215028E+01   -0.67244479E+01    0.25544319E-01    0.49046525E-04   -0.13104588E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.428

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02146   0.00382  -0.02535   0.00395   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483632E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210290E+01  0.707107E+00  0.000000E+00 -0.148697E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214928E+01   -0.67244456E+01    0.25345043E-01    0.45890165E-04   -0.11095589E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    294.115

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01773   0.00363  -0.02146   0.00382   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483542E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210250E+01  0.707107E+00 -0.332634E-14 -0.148669E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214842E+01   -0.67244436E+01    0.25155500E-01    0.41408333E-04   -0.91694712E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    291.916

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01423   0.00338  -0.01773   0.00363   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483471E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210219E+01  0.707107E+00 -0.455561E-14 -0.148647E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214763E+01   -0.67244411E+01    0.24978877E-01    0.35903470E-04   -0.73574227E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    289.866

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01100   0.00308  -0.01423   0.00338   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483454E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210212E+01  0.707107E+00 -0.678532E-14 -0.148642E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214758E+01   -0.67244416E+01    0.24817677E-01    0.29738981E-04   -0.56885058E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    287.995

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00810   0.00272  -0.01100   0.00308   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483437E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210204E+01  0.707107E+00 -0.403425E-14 -0.148637E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214761E+01   -0.67244432E+01    0.24673916E-01    0.23314014E-04   -0.41892456E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.327

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00558   0.00233  -0.00810   0.00272   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483467E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210216E+01  0.707107E+00  0.580758E-14 -0.148645E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214758E+01   -0.67244400E+01    0.24549309E-01    0.17037295E-04   -0.28832977E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.881

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00346   0.00190  -0.00558   0.00233   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483520E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210240E+01  0.707107E+00  0.289751E-13 -0.148662E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214844E+01   -0.67244430E+01    0.24445043E-01    0.11303879E-04   -0.17911661E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.671

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00180   0.00143  -0.00346   0.00190   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483586E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210268E+01  0.707107E+00 -0.429680E-14 -0.148682E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214901E+01   -0.67244415E+01    0.24362307E-01    0.64700491E-05   -0.93000779E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.711

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00061   0.00095  -0.00180   0.00143   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483677E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210308E+01  0.707107E+00 -0.157744E-13 -0.148710E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214970E+01   -0.67244390E+01    0.24302799E-01    0.28384209E-05   -0.31343726E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.021

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00009   0.00045  -0.00061   0.00095   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483768E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210347E+01  0.707107E+00 -0.611490E-14 -0.148738E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215045E+01   -0.67244375E+01    0.24267875E-01    0.63858148E-06    0.48753430E-05

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.615

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00029  -0.00006   0.00009   0.00045   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483880E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210396E+01  0.707107E+00  0.298142E-13 -0.148772E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215137E+01   -0.67244368E+01    0.24258284E-01    0.98339694E-08    0.15081742E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.504

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00002  -0.00056   0.00029  -0.00006   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483983E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210441E+01  0.707107E+00 -0.176326E-13 -0.148804E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215234E+01   -0.67244382E+01    0.24274083E-01    0.99129632E-06   -0.88235823E-06

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.687

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00083  -0.00106  -0.00002  -0.00056   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484130E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210505E+01  0.707107E+00 -0.254824E-15 -0.148849E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215369E+01   -0.67244398E+01    0.24314486E-01    0.35197076E-05   -0.42756973E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.156

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00213  -0.00154  -0.00083  -0.00106   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484261E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210562E+01  0.707107E+00 -0.152808E-13 -0.148890E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215469E+01   -0.67244391E+01    0.24378547E-01    0.74363492E-05   -0.10987727E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.900

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00389  -0.00199  -0.00213  -0.00154   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484421E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210632E+01  0.707107E+00 -0.732134E-14 -0.148939E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215588E+01   -0.67244373E+01    0.24465348E-01    0.12497105E-04   -0.20118911E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.907

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00610  -0.00242  -0.00389  -0.00199   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484610E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210714E+01  0.707107E+00 -0.157958E-13 -0.148997E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215770E+01   -0.67244389E+01    0.24573594E-01    0.18387371E-04   -0.31526416E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    285.163

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00871  -0.00281  -0.00610  -0.00242   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484759E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210779E+01  0.707107E+00  0.000000E+00 -0.149043E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215920E+01   -0.67244402E+01    0.24701765E-01    0.24741219E-04   -0.45032123E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.650

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01169  -0.00315  -0.00871  -0.00281   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484939E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210858E+01  0.707107E+00  0.400340E-14 -0.149099E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216039E+01   -0.67244351E+01    0.24848280E-01    0.31162561E-04   -0.60425130E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    288.351

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01498  -0.00344  -0.01169  -0.00315   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485052E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210907E+01  0.707107E+00 -0.164107E-13 -0.149134E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216176E+01   -0.67244376E+01    0.25011397E-01    0.37246760E-04   -0.77464346E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    290.243

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01854  -0.00368  -0.01498  -0.00344   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485298E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211014E+01  0.707107E+00 -0.667518E-14 -0.149210E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216358E+01   -0.67244334E+01    0.25189630E-01    0.42604771E-04   -0.95881370E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    292.312

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02232  -0.00386  -0.01854  -0.00368   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485417E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211067E+01  0.707107E+00 -0.101986E-13 -0.149247E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216509E+01   -0.67244384E+01    0.25380896E-01    0.46878357E-04   -0.11538293E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    294.531

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02624  -0.00398  -0.02232  -0.00386   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485575E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211136E+01  0.707107E+00  0.859541E-14 -0.149296E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216647E+01   -0.67244396E+01    0.25582048E-01    0.49775407E-04   -0.13565431E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.866

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03024  -0.00403  -0.02624  -0.00398   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485735E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211205E+01  0.707107E+00  0.885664E-14 -0.149345E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216765E+01   -0.67244387E+01    0.25789341E-01    0.51090057E-04   -0.15636453E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    299.271

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03427  -0.00402  -0.03024  -0.00403   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485874E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211267E+01  0.707107E+00 -0.123563E-13 -0.149388E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216913E+01   -0.67244417E+01    0.25998329E-01    0.50725965E-04   -0.17717251E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.696

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03824  -0.00394  -0.03427  -0.00402   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485987E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211316E+01  0.707107E+00  0.164306E-13 -0.149423E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217013E+01   -0.67244407E+01    0.26205092E-01    0.48705938E-04   -0.19773441E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    304.096

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04211  -0.00379  -0.03824  -0.00394   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486077E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211355E+01  0.707107E+00  0.564240E-14 -0.149451E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217076E+01   -0.67244373E+01    0.26406644E-01    0.45160412E-04   -0.21771002E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    306.435

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04579  -0.00358  -0.04211  -0.00379   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486152E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211389E+01  0.707107E+00  0.454297E-14 -0.149474E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217156E+01   -0.67244369E+01    0.26600429E-01    0.40315879E-04   -0.23676774E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.683

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04924  -0.00331  -0.04579  -0.00358   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486201E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211410E+01  0.707107E+00 -0.150324E-13 -0.149490E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217201E+01   -0.67244366E+01    0.26783997E-01    0.34480519E-04   -0.25458873E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.813

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05239  -0.00299  -0.04924  -0.00331   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486234E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211425E+01  0.707107E+00 -0.106812E-13 -0.149500E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217235E+01   -0.67244380E+01    0.26954265E-01    0.28028751E-04   -0.27087097E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.789

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05519  -0.00261  -0.05239  -0.00299   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486243E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211429E+01  0.707107E+00  0.115646E-13 -0.149503E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217233E+01   -0.67244391E+01    0.27107597E-01    0.21387275E-04   -0.28533434E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.569

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05758  -0.00219  -0.05519  -0.00261   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486232E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211425E+01  0.707107E+00 -0.157317E-13 -0.149500E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217219E+01   -0.67244405E+01    0.27239841E-01    0.15006663E-04   -0.29772655E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    316.103

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05954  -0.00172  -0.05758  -0.00219   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486187E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211405E+01  0.707107E+00  0.000000E+00 -0.149486E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217188E+01   -0.67244419E+01    0.27347004E-01    0.93333719E-05   -0.30783005E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.347

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06101  -0.00123  -0.05954  -0.00172   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486127E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211379E+01  0.707107E+00  0.176162E-13 -0.149468E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217128E+01   -0.67244401E+01    0.27426782E-01    0.47670418E-05   -0.31546854E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.273

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06199  -0.00072  -0.06101  -0.00123   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486020E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211333E+01  0.707107E+00  0.136996E-13 -0.149435E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217033E+01   -0.67244379E+01    0.27478288E-01    0.16245055E-05   -0.32051077E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.870

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06245  -0.00019  -0.06199  -0.00072   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485922E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211290E+01  0.707107E+00  0.000000E+00 -0.149405E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216945E+01   -0.67244362E+01    0.27501848E-01    0.11885084E-06   -0.32287199E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.144

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06238   0.00033  -0.06245  -0.00019   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485779E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211228E+01  0.707107E+00  0.517660E-14 -0.149361E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216820E+01   -0.67244363E+01    0.27497923E-01    0.34884121E-06   -0.32251346E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.098

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06178   0.00086  -0.06238   0.00033   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485644E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211169E+01  0.707107E+00  0.300186E-14 -0.149319E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216694E+01   -0.67244369E+01    0.27466532E-01    0.22982961E-05   -0.31944162E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.734

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06067   0.00136  -0.06178   0.00086   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485476E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211096E+01  0.707107E+00  0.519078E-14 -0.149267E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216541E+01   -0.67244387E+01    0.27407701E-01    0.58369197E-05   -0.31370812E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.051

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05907   0.00185  -0.06067   0.00136   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485315E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211026E+01  0.707107E+00  0.178514E-14 -0.149218E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216408E+01   -0.67244410E+01    0.27321331E-01    0.10725501E-04   -0.30540975E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.049

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05699   0.00230  -0.05907   0.00185   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485123E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210942E+01  0.707107E+00  0.595711E-14 -0.149159E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216233E+01   -0.67244406E+01    0.27208294E-01    0.16625949E-04   -0.29468861E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    315.737

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05449   0.00271  -0.05699   0.00230   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484934E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210859E+01  0.707107E+00 -0.267253E-13 -0.149100E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216042E+01   -0.67244373E+01    0.27071120E-01    0.23126182E-04   -0.28173065E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.145

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05159   0.00308  -0.05449   0.00271   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484732E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210772E+01  0.707107E+00  0.134549E-13 -0.149038E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215861E+01   -0.67244356E+01    0.26913472E-01    0.29775707E-04   -0.26676156E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.316

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04836   0.00339  -0.05159   0.00308   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484553E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210693E+01  0.707107E+00  0.140388E-13 -0.148983E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215726E+01   -0.67244374E+01    0.26739289E-01    0.36123901E-04   -0.25004070E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.295

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04484   0.00364  -0.04836   0.00339   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484377E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210616E+01  0.707107E+00 -0.106648E-13 -0.148928E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215532E+01   -0.67244342E+01    0.26552326E-01    0.41751348E-04   -0.23185465E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.125

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04110   0.00384  -0.04484   0.00364   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484219E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210547E+01  0.707107E+00 -0.158332E-13 -0.148879E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215432E+01   -0.67244395E+01    0.26355680E-01    0.46296858E-04   -0.21251102E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    305.843

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03720   0.00397  -0.04110   0.00384   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484061E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210478E+01  0.707107E+00 -0.196515E-13 -0.148830E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215292E+01   -0.67244408E+01    0.26152004E-01    0.49470266E-04   -0.19233334E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    303.480

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03320   0.00403  -0.03720   0.00397   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483931E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210421E+01  0.707107E+00 -0.140646E-13 -0.148790E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215178E+01   -0.67244416E+01    0.25944381E-01    0.51070259E-04   -0.17165672E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.070

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02917   0.00403  -0.03320   0.00403   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483811E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210368E+01  0.707107E+00 -0.468660E-14 -0.148753E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215058E+01   -0.67244405E+01    0.25736385E-01    0.50999643E-04   -0.15082278E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    298.657

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02518   0.00396  -0.02917   0.00403   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483691E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210316E+01  0.707107E+00  0.270310E-14 -0.148716E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214937E+01   -0.67244390E+01    0.25531547E-01    0.49273981E-04   -0.13017373E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.279

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02128   0.00383  -0.02518   0.00396   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483598E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210275E+01  0.707107E+00  0.747660E-14 -0.148687E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214858E+01   -0.67244388E+01    0.25333047E-01    0.46015368E-04   -0.11004663E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    293.976

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01756   0.00363  -0.02128   0.00383   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483549E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210253E+01  0.707107E+00  0.170519E-14 -0.148672E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214824E+01   -0.67244390E+01    0.25143982E-01    0.41442872E-04   -0.90768070E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    291.782

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01405   0.00338  -0.01756   0.00363   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483509E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210236E+01  0.707107E+00 -0.658444E-14 -0.148659E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214770E+01   -0.67244364E+01    0.24967687E-01    0.35858414E-04   -0.72649157E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    289.736

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01083   0.00307  -0.01405   0.00338   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483475E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210221E+01  0.707107E+00  0.128081E-13 -0.148648E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214736E+01   -0.67244362E+01    0.24807393E-01    0.29630621E-04   -0.55979973E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    287.876

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00793   0.00271  -0.01083   0.00307   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483482E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210223E+01  0.707107E+00 -0.207270E-13 -0.148650E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214772E+01   -0.67244403E+01    0.24665320E-01    0.23165868E-04   -0.41024276E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.227

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00542   0.00232  -0.00793   0.00271   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483491E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210227E+01  0.707107E+00  0.116039E-13 -0.148653E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214780E+01   -0.67244418E+01    0.24542987E-01    0.16875504E-04   -0.28015848E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.808

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00332   0.00188  -0.00542   0.00232   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483521E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210240E+01  0.707107E+00  0.166033E-13 -0.148662E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214791E+01   -0.67244416E+01    0.24441588E-01    0.11153083E-04   -0.17155988E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.631

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00167   0.00142  -0.00332   0.00188   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483556E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210255E+01  0.707107E+00 -0.101079E-13 -0.148673E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214820E+01   -0.67244425E+01    0.24361925E-01    0.63508233E-05   -0.86115489E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.707

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00049   0.00094  -0.00167   0.00142   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483623E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210284E+01  0.707107E+00  0.161108E-13 -0.148693E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214871E+01   -0.67244422E+01    0.24304996E-01    0.27616736E-05   -0.25136165E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.046

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00020   0.00044  -0.00049   0.00094   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483741E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210335E+01  0.707107E+00  0.169795E-13 -0.148729E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214988E+01   -0.67244438E+01    0.24271927E-01    0.60535475E-06    0.10441304E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.662

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00039  -0.00007   0.00020   0.00044   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483847E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210382E+01  0.707107E+00 -0.880650E-14 -0.148762E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215075E+01   -0.67244437E+01    0.24263509E-01    0.13812885E-07    0.20072757E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.565

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00007  -0.00057   0.00039  -0.00007   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483980E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210439E+01  0.707107E+00  0.103022E-13 -0.148803E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215192E+01   -0.67244447E+01    0.24280005E-01    0.10217377E-05    0.36196797E-05

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.756

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00075  -0.00106   0.00007  -0.00057   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484151E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210514E+01  0.707107E+00  0.543323E-14 -0.148856E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215340E+01   -0.67244459E+01    0.24321221E-01    0.35636683E-05   -0.38646475E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.234

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00205  -0.00154  -0.00075  -0.00106   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484312E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210584E+01  0.707107E+00  0.186820E-13 -0.148905E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215479E+01   -0.67244472E+01    0.24386420E-01    0.74777021E-05   -0.10604749E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.991

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00382  -0.00200  -0.00205  -0.00154   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484497E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210665E+01  0.707107E+00 -0.557440E-14 -0.148962E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215647E+01   -0.67244491E+01    0.24474179E-01    0.12516878E-04   -0.19751050E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.009

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00603  -0.00242  -0.00382  -0.00200   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484657E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210734E+01  0.707107E+00 -0.341864E-13 -0.149012E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215776E+01   -0.67244486E+01    0.24583212E-01    0.18366852E-04   -0.31159142E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    285.275

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00864  -0.00280  -0.00603  -0.00242   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484834E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210812E+01  0.707107E+00  0.000000E+00 -0.149066E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215902E+01   -0.67244462E+01    0.24712392E-01    0.24661131E-04   -0.44649611E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.774

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01161  -0.00314  -0.00864  -0.00280   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485037E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210900E+01  0.707107E+00  0.389842E-13 -0.149129E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216085E+01   -0.67244468E+01    0.24859989E-01    0.31002162E-04   -0.60009892E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    288.486

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01489  -0.00343  -0.01161  -0.00314   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485190E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210967E+01  0.707107E+00  0.813394E-14 -0.149176E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216264E+01   -0.67244509E+01    0.25023778E-01    0.36987596E-04   -0.76997118E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    290.387

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01844  -0.00367  -0.01489  -0.00343   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485375E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211048E+01  0.707107E+00  0.675375E-14 -0.149234E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216381E+01   -0.67244459E+01    0.25201591E-01    0.42235416E-04   -0.95341782E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    292.451

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02219  -0.00384  -0.01844  -0.00367   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485520E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211111E+01  0.707107E+00 -0.177670E-13 -0.149278E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216560E+01   -0.67244503E+01    0.25390854E-01    0.46403511E-04   -0.11475130E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    294.647

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02609  -0.00396  -0.02219  -0.00384   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485672E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211178E+01  0.707107E+00  0.347709E-14 -0.149325E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216694E+01   -0.67244494E+01    0.25588922E-01    0.49218372E-04   -0.13491426E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.945

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03008  -0.00401  -0.02609  -0.00396   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485802E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211235E+01  0.707107E+00  0.112857E-13 -0.149366E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216770E+01   -0.67244453E+01    0.25793394E-01    0.50484066E-04   -0.15550475E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    299.318

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03408  -0.00399  -0.03008  -0.00401   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485947E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211298E+01  0.707107E+00  0.160998E-13 -0.149410E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216935E+01   -0.67244492E+01    0.26000847E-01    0.50098895E-04   -0.17618635E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.725

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03803  -0.00391  -0.03408  -0.00399   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486084E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211358E+01  0.707107E+00 -0.474776E-14 -0.149453E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217057E+01   -0.67244495E+01    0.26207525E-01    0.48074902E-04   -0.19661772E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    304.124

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04186  -0.00376  -0.03803  -0.00391   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486171E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211397E+01  0.707107E+00 -0.990538E-14 -0.149480E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217138E+01   -0.67244501E+01    0.26409724E-01    0.44532194E-04   -0.21645880E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    306.470

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04552  -0.00355  -0.04186  -0.00376   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486233E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211424E+01  0.707107E+00  0.195771E-13 -0.149499E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217166E+01   -0.67244473E+01    0.26603641E-01    0.39698137E-04   -0.23537691E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.721

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04894  -0.00328  -0.04552  -0.00355   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486313E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211459E+01  0.707107E+00 -0.363265E-14 -0.149524E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217265E+01   -0.67244495E+01    0.26785678E-01    0.33889662E-04   -0.25305302E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.833

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05206  -0.00296  -0.04894  -0.00328   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486343E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211472E+01  0.707107E+00  0.138661E-13 -0.149534E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217291E+01   -0.67244485E+01    0.26952616E-01    0.27494195E-04   -0.26918761E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.770

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05483  -0.00258  -0.05206  -0.00296   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486326E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211465E+01  0.707107E+00  0.537112E-14 -0.149528E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217256E+01   -0.67244460E+01    0.27101699E-01    0.20939534E-04   -0.28350604E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.500

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05720  -0.00216  -0.05483  -0.00258   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486306E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211457E+01  0.707107E+00 -0.375541E-14 -0.149523E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217262E+01   -0.67244478E+01    0.27230102E-01    0.14667171E-04   -0.29576304E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    315.990

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05913  -0.00170  -0.05720  -0.00216   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486242E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211429E+01  0.707107E+00 -0.125781E-13 -0.149503E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217175E+01   -0.67244446E+01    0.27335314E-01    0.91046044E-05   -0.30574735E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.211

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06059  -0.00121  -0.05913  -0.00170   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486158E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211393E+01  0.707107E+00  0.100770E-13 -0.149477E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217120E+01   -0.67244466E+01    0.27415185E-01    0.46331615E-05   -0.31328588E-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>  -0.06155  -0.00071  -0.06059  -0.00121   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486039E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211341E+01  0.707107E+00  0.860681E-14 -0.149441E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216994E+01   -0.67244445E+01    0.27467928E-01    0.15624330E-05   -0.31824723E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.750

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06200  -0.00018  -0.06155  -0.00071   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485986E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211318E+01  0.707107E+00 -0.184979E-13 -0.149424E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216974E+01   -0.67244470E+01    0.27492005E-01    0.10598937E-06   -0.32054462E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.030

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06192   0.00034  -0.06200  -0.00018   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485859E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211263E+01  0.707107E+00  0.660900E-14 -0.149385E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216846E+01   -0.67244441E+01    0.27486419E-01    0.36494764E-06   -0.32013845E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.965

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06132   0.00086  -0.06192   0.00034   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485599E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211150E+01  0.707107E+00  0.217171E-14 -0.149305E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216611E+01   -0.67244416E+01    0.27451393E-01    0.23171527E-05   -0.31703790E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.558

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06021   0.00136  -0.06132   0.00086   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485486E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211100E+01  0.707107E+00  0.237785E-13 -0.149271E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216525E+01   -0.67244404E+01    0.27388009E-01    0.58195330E-05   -0.31130061E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.823

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05861   0.00184  -0.06021   0.00136   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485294E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211017E+01  0.707107E+00 -0.109186E-13 -0.149211E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216357E+01   -0.67244386E+01    0.27298353E-01    0.10620881E-04   -0.30303084E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    316.782

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05655   0.00228  -0.05861   0.00184   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485110E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210936E+01  0.707107E+00 -0.207248E-13 -0.149154E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216179E+01   -0.67244362E+01    0.27185159E-01    0.16386020E-04   -0.29237610E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    315.469

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05406   0.00269  -0.05655   0.00228   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484923E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210855E+01  0.707107E+00 -0.809511E-15 -0.149097E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215999E+01   -0.67244355E+01    0.27051010E-01    0.22722861E-04   -0.27952261E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    313.912

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05119   0.00305  -0.05406   0.00269   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484733E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210772E+01  0.707107E+00  0.271787E-14 -0.149038E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215837E+01   -0.67244379E+01    0.26898019E-01    0.29208494E-04   -0.26469109E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.137

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04799   0.00336  -0.05119   0.00305   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484556E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210695E+01  0.707107E+00 -0.207071E-13 -0.148984E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215670E+01   -0.67244384E+01    0.26727759E-01    0.35411508E-04   -0.24813323E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.161

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04451   0.00361  -0.04799   0.00336   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484384E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210619E+01  0.707107E+00  0.580279E-14 -0.148930E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215545E+01   -0.67244415E+01    0.26542510E-01    0.40912544E-04   -0.23012915E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.011

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04081   0.00380  -0.04451   0.00361   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484207E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210542E+01  0.707107E+00 -0.173890E-13 -0.148876E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215390E+01   -0.67244409E+01    0.26345887E-01    0.45340604E-04   -0.21098364E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    305.729

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03694   0.00392  -0.04081   0.00380   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484046E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210472E+01  0.707107E+00 -0.123315E-13 -0.148826E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215231E+01   -0.67244381E+01    0.26142095E-01    0.48402954E-04   -0.19102020E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    303.365

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03299   0.00398  -0.03694   0.00392   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483888E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210403E+01  0.707107E+00 -0.810672E-14 -0.148777E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215082E+01   -0.67244364E+01    0.25935375E-01    0.49907557E-04   -0.17057413E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    300.966

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02901   0.00398  -0.03299   0.00398   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483763E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210348E+01  0.707107E+00 -0.157134E-13 -0.148738E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214988E+01   -0.67244382E+01    0.25729689E-01    0.49772361E-04   -0.14998555E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    298.579

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02506   0.00391  -0.02901   0.00398   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483643E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210295E+01  0.707107E+00  0.000000E+00 -0.148701E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214876E+01   -0.67244385E+01    0.25528443E-01    0.48027190E-04   -0.12959289E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.243

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02122   0.00378  -0.02506   0.00391   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483557E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210257E+01  0.707107E+00  0.137614E-13 -0.148674E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214797E+01   -0.67244395E+01    0.25334280E-01    0.44803015E-04   -0.10972729E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    293.990

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01754   0.00358  -0.02122   0.00378   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483471E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210220E+01  0.707107E+00  0.257346E-15 -0.148648E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214724E+01   -0.67244409E+01    0.25149553E-01    0.40317707E-04   -0.90708209E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    291.847

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01409   0.00333  -0.01754   0.00358   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483424E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210199E+01  0.707107E+00 -0.144063E-13 -0.148633E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214677E+01   -0.67244407E+01    0.24976667E-01    0.34863280E-04   -0.72839615E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    289.840

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01091   0.00303  -0.01409   0.00333   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483381E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210180E+01  0.707107E+00 -0.166831E-15 -0.148620E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214636E+01   -0.67244402E+01    0.24818239E-01    0.28789025E-04   -0.56405979E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    288.002

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00806   0.00267  -0.01091   0.00303   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483399E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210187E+01  0.707107E+00  0.707233E-14 -0.148625E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214655E+01   -0.67244399E+01    0.24676448E-01    0.22483285E-04   -0.41667987E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.357

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00558   0.00228  -0.00806   0.00267   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483392E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210184E+01  0.707107E+00  0.657925E-14 -0.148622E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214646E+01   -0.67244385E+01    0.24553335E-01    0.16343238E-04   -0.28858953E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.928

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00352   0.00185  -0.00558   0.00228   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483454E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210211E+01  0.707107E+00  0.132879E-13 -0.148641E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214703E+01   -0.67244378E+01    0.24451192E-01    0.10757492E-04   -0.18181459E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.743

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00190   0.00139  -0.00352   0.00185   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483488E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210226E+01  0.707107E+00  0.745452E-15 -0.148652E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214726E+01   -0.67244368E+01    0.24371891E-01    0.60792688E-05   -0.98035834E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.822

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00075   0.00091  -0.00190   0.00139   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483599E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210274E+01  0.707107E+00 -0.142060E-14 -0.148686E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214825E+01   -0.67244377E+01    0.24316627E-01    0.26027750E-05   -0.38558180E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.181

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00008   0.00042  -0.00075   0.00091   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483671E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210305E+01  0.707107E+00 -0.948721E-14 -0.148708E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214896E+01   -0.67244398E+01    0.24285722E-01    0.54272988E-06   -0.42910211E-05

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.822

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00008  -0.00008  -0.00008   0.00042   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483800E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210361E+01  0.707107E+00  0.124320E-13 -0.148748E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215000E+01   -0.67244399E+01    0.24278835E-01    0.22643962E-07    0.42570960E-05

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.742

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00025  -0.00058   0.00008  -0.00008   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483921E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210414E+01  0.707107E+00  0.218837E-13 -0.148785E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215096E+01   -0.67244391E+01    0.24295330E-01    0.10709361E-05   -0.13027150E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.934

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00108  -0.00107  -0.00025  -0.00058   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484064E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210476E+01  0.707107E+00 -0.743116E-14 -0.148829E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215228E+01   -0.67244388E+01    0.24334768E-01    0.36230364E-05   -0.55872336E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.392

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00239  -0.00155  -0.00108  -0.00107   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484209E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210539E+01  0.707107E+00  0.115924E-13 -0.148874E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215365E+01   -0.67244382E+01    0.24397123E-01    0.75257146E-05   -0.12362950E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.115

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00416  -0.00200  -0.00239  -0.00155   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484377E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210613E+01  0.707107E+00  0.115166E-13 -0.148926E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215481E+01   -0.67244339E+01    0.24482685E-01    0.12542255E-04   -0.21527258E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.108

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00637  -0.00242  -0.00416  -0.00200   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484553E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210689E+01  0.707107E+00 -0.195732E-13 -0.148980E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215629E+01   -0.67244333E+01    0.24591186E-01    0.18359717E-04   -0.32939363E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    285.367

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00898  -0.00280  -0.00637  -0.00242   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484737E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210770E+01  0.707107E+00  0.207919E-14 -0.149037E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215831E+01   -0.67244387E+01    0.24721319E-01    0.24607391E-04   -0.46420724E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.877

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01194  -0.00313  -0.00898  -0.00280   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484913E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210846E+01  0.707107E+00 -0.156522E-13 -0.149091E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215965E+01   -0.67244394E+01    0.24871223E-01    0.30880819E-04   -0.61757207E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    288.617

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01522  -0.00342  -0.01194  -0.00313   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485122E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210938E+01  0.707107E+00 -0.674024E-14 -0.149155E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216151E+01   -0.67244424E+01    0.25037768E-01    0.36767857E-04   -0.78702147E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    290.549

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01876  -0.00365  -0.01522  -0.00342   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485293E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211012E+01  0.707107E+00 -0.321775E-14 -0.149208E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216309E+01   -0.67244451E+01    0.25217451E-01    0.41889147E-04   -0.96981502E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    292.635

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02249  -0.00382  -0.01876  -0.00365   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485481E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211094E+01  0.707107E+00  0.000000E+00 -0.149266E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216466E+01   -0.67244450E+01    0.25407537E-01    0.45914486E-04   -0.11629962E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    294.840

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02637  -0.00393  -0.02249  -0.00382   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485625E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211157E+01  0.707107E+00  0.577796E-14 -0.149311E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216591E+01   -0.67244451E+01    0.25605648E-01    0.48581731E-04   -0.13634372E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    297.139

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03032  -0.00398  -0.02637  -0.00393   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485790E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211229E+01  0.707107E+00  0.567227E-14 -0.149362E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216746E+01   -0.67244462E+01    0.25809198E-01    0.49707462E-04   -0.15678784E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    299.501

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03429  -0.00396  -0.03032  -0.00398   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485927E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211290E+01  0.707107E+00 -0.136264E-14 -0.149404E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216867E+01   -0.67244463E+01    0.26015007E-01    0.49206096E-04   -0.17729706E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.890

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03820  -0.00387  -0.03429  -0.00396   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486064E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211349E+01  0.707107E+00 -0.135947E-13 -0.149447E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217000E+01   -0.67244477E+01    0.26219704E-01    0.47097596E-04   -0.19753275E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    304.265

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04200  -0.00372  -0.03820  -0.00387   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486177E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211399E+01  0.707107E+00  0.280599E-14 -0.149482E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217076E+01   -0.67244454E+01    0.26419853E-01    0.43509224E-04   -0.21715813E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    306.588

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04561  -0.00351  -0.04200  -0.00372   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486253E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211433E+01  0.707107E+00 -0.641557E-14 -0.149505E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217158E+01   -0.67244475E+01    0.26612105E-01    0.38668246E-04   -0.23584387E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.819

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04899  -0.00323  -0.04561  -0.00351   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486312E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211459E+01  0.707107E+00  0.464313E-14 -0.149524E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217199E+01   -0.67244471E+01    0.26793004E-01    0.32888402E-04   -0.25327368E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.918

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05206  -0.00291  -0.04899  -0.00323   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486318E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211461E+01  0.707107E+00  0.000000E+00 -0.149526E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217217E+01   -0.67244491E+01    0.26958790E-01    0.26552991E-04   -0.26914993E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.842

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05477  -0.00253  -0.05206  -0.00291   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486330E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211467E+01  0.707107E+00  0.469557E-14 -0.149530E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217220E+01   -0.67244483E+01    0.27105870E-01    0.20091609E-04   -0.28319985E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.549

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05709  -0.00211  -0.05477  -0.00253   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486302E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211455E+01  0.707107E+00  0.120977E-13 -0.149521E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217177E+01   -0.67244463E+01    0.27231537E-01    0.13946775E-04   -0.29518149E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    316.007

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05897  -0.00165  -0.05709  -0.00211   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486261E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211437E+01  0.707107E+00  0.136374E-13 -0.149509E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217144E+01   -0.67244463E+01    0.27333775E-01    0.85390103E-05   -0.30488807E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.193

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06037  -0.00116  -0.05897  -0.00165   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486171E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211398E+01  0.707107E+00  0.152419E-13 -0.149481E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217092E+01   -0.67244491E+01    0.27410775E-01    0.42393968E-05   -0.31215141E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.087

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06128  -0.00065  -0.06037  -0.00116   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486090E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211363E+01  0.707107E+00 -0.441373E-14 -0.149456E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67217019E+01   -0.67244494E+01    0.27461000E-01    0.13449623E-05   -0.31684482E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.670

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06167  -0.00014  -0.06128  -0.00065   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485990E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211320E+01  0.707107E+00 -0.240196E-14 -0.149426E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216911E+01   -0.67244482E+01    0.27483374E-01    0.57542386E-07   -0.31888568E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.929

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06155   0.00039  -0.06167  -0.00014   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485874E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211269E+01  0.707107E+00  0.322388E-14 -0.149390E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216816E+01   -0.67244497E+01    0.27477263E-01    0.46870133E-06   -0.31823718E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.858

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06091   0.00090  -0.06155   0.00039   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485739E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211210E+01  0.707107E+00  0.000000E+00 -0.149348E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216684E+01   -0.67244491E+01    0.27442541E-01    0.25522238E-05   -0.31490937E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.456

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05976   0.00140  -0.06091   0.00090   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485555E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211130E+01  0.707107E+00 -0.125212E-13 -0.149292E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216517E+01   -0.67244491E+01    0.27379721E-01    0.61647490E-05   -0.30895937E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.727

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05812   0.00188  -0.05976   0.00140   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485397E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211062E+01  0.707107E+00  0.147507E-14 -0.149243E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216393E+01   -0.67244504E+01    0.27289968E-01    0.11055396E-04   -0.30049054E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    316.685

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05602   0.00232  -0.05812   0.00188   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485208E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210979E+01  0.707107E+00 -0.767856E-14 -0.149185E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216214E+01   -0.67244487E+01    0.27175187E-01    0.16884084E-04   -0.28965053E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    315.353

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05350   0.00272  -0.05602   0.00232   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485010E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210893E+01  0.707107E+00  0.287992E-14 -0.149124E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67216018E+01   -0.67244458E+01    0.27037679E-01    0.23247791E-04   -0.27662818E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    313.757

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05061   0.00307  -0.05350   0.00272   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484830E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210814E+01  0.707107E+00  0.476454E-14 -0.149068E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215861E+01   -0.67244447E+01    0.26880097E-01    0.29708045E-04   -0.26164972E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    311.929

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04738   0.00338  -0.05061   0.00307   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484590E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210709E+01  0.707107E+00 -0.252491E-14 -0.148994E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215650E+01   -0.67244433E+01    0.26705634E-01    0.35823619E-04   -0.24497441E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    309.904

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04388   0.00362  -0.04738   0.00338   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484424E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210637E+01  0.707107E+00 -0.551877E-14 -0.148943E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215534E+01   -0.67244450E+01    0.26518081E-01    0.41182390E-04   -0.22688928E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    307.728

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04017   0.00380  -0.04388   0.00362   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484278E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210573E+01  0.707107E+00 -0.535603E-14 -0.148897E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215396E+01   -0.67244434E+01    0.26321158E-01    0.45434421E-04   -0.20770291E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    305.442

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03631   0.00392  -0.04017   0.00380   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484100E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210495E+01  0.707107E+00  0.170383E-13 -0.148842E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215223E+01   -0.67244415E+01    0.26118315E-01    0.48307762E-04   -0.18773930E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    303.089

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03236   0.00397  -0.03631   0.00392   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483952E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210430E+01  0.707107E+00  0.213437E-14 -0.148796E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215091E+01   -0.67244414E+01    0.25912853E-01    0.49627192E-04   -0.16733218E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    300.704

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02840   0.00396  -0.03236   0.00397   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483847E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210384E+01  0.707107E+00  0.118373E-13 -0.148764E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214981E+01   -0.67244392E+01    0.25707638E-01    0.49318231E-04   -0.14681961E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    298.323

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02447   0.00388  -0.02840   0.00396   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483733E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210334E+01  0.707107E+00  0.207867E-13 -0.148729E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214884E+01   -0.67244386E+01    0.25505682E-01    0.47408917E-04   -0.12653925E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    295.979

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02066   0.00374  -0.02447   0.00388   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483658E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210301E+01  0.707107E+00 -0.351297E-14 -0.148705E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214832E+01   -0.67244384E+01    0.25310330E-01    0.44030728E-04   -0.10682339E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    293.712

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01702   0.00354  -0.02066   0.00374   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483579E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210267E+01  0.707107E+00  0.335793E-14 -0.148681E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214730E+01   -0.67244341E+01    0.25125455E-01    0.39411380E-04   -0.87993456E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    291.567

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01361   0.00328  -0.01702   0.00354   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483534E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210247E+01  0.707107E+00 -0.464425E-14 -0.148667E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214728E+01   -0.67244376E+01    0.24954350E-01    0.33865198E-04   -0.70353658E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    289.581

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01048   0.00297  -0.01361   0.00328   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483466E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210217E+01  0.707107E+00  0.142063E-13 -0.148646E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214652E+01   -0.67244368E+01    0.24799507E-01    0.27757967E-04   -0.54185539E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    287.785

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00769   0.00261  -0.01048   0.00297   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483464E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210216E+01  0.707107E+00  0.536911E-14 -0.148645E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214675E+01   -0.67244405E+01    0.24662523E-01    0.21486762E-04   -0.39743892E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.195

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00527   0.00222  -0.00769   0.00261   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483467E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210217E+01  0.707107E+00  0.152606E-13 -0.148646E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214632E+01   -0.67244367E+01    0.24544517E-01    0.15444924E-04   -0.27254119E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.826

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00327   0.00178  -0.00527   0.00222   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483505E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210233E+01  0.707107E+00 -0.106181E-13 -0.148657E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214711E+01   -0.67244418E+01    0.24446949E-01    0.10008585E-04   -0.16910400E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.693

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00172   0.00132  -0.00327   0.00178   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483562E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210258E+01  0.707107E+00  0.250776E-14 -0.148675E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214761E+01   -0.67244417E+01    0.24371021E-01    0.55138243E-05   -0.88732853E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.812

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00063   0.00084  -0.00172   0.00132   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483640E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210291E+01  0.707107E+00 -0.166321E-13 -0.148698E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214809E+01   -0.67244391E+01    0.24317672E-01    0.22383219E-05   -0.32677134E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.193

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00004   0.00035  -0.00063   0.00084   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483721E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210327E+01  0.707107E+00  0.128107E-13 -0.148723E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214901E+01   -0.67244399E+01    0.24287520E-01    0.38491825E-06   -0.18147083E-05

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.843

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00006  -0.00015  -0.00004   0.00035   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483820E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210370E+01  0.707107E+00  0.000000E+00 -0.148754E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67214989E+01   -0.67244387E+01    0.24281358E-01    0.70574997E-07    0.33582643E-05

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.772

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00033  -0.00065   0.00006  -0.00015   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483943E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210423E+01  0.707107E+00  0.102434E-13 -0.148792E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215085E+01   -0.67244368E+01    0.24300071E-01    0.13185889E-05   -0.17259621E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.989

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00123  -0.00114  -0.00033  -0.00065   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484089E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210487E+01  0.707107E+00 -0.129344E-13 -0.148837E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215190E+01   -0.67244349E+01    0.24343867E-01    0.40532090E-05   -0.63360438E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.497

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00260  -0.00161  -0.00123  -0.00114   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484221E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210545E+01  0.707107E+00 -0.241119E-15 -0.148877E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67215317E+01   -0.67244369E+01    0.24411819E-01    0.81024076E-05   -0.13422350E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.286

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00442  -0.00205  -0.00260  -0.00161   0.00015

           RANDOM_SEED =            789101               12                0

