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 ##             TINKER  ---  Software Tools for Molecular Design             ##
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 ##                          Version 4.1  June 2003                          ##
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 ##               Copyright (c)  Jay William Ponder  1990-2003               ##
 ##                            All Rights Reserved                           ##
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 Additional Atom Type Parameters :

     Type  Class  Symbol   Description            Atomic #    Mass   Valence

       1      1     O      O Water (TIP3P)            8      15.999     2
       2      2     H      H Water (TIP3P)            1       1.008     1

 Additional Bond Stretching Parameters :

     Atom Classes         K(S)      Length

         1   2         529.600      0.9572

 Additional Angle Bending Parameters :

     Atom Classes         K(B)       Angle

       2   1   2        34.050     104.520

 Additional Urey-Bradley Parameters :

     Atom Classes        K(UB)     Distance

       2   1   2        38.250      1.5139

 Additional van der Waals Parameters :

     Atom Class         Radius     Epsilon     Reduction

         1              3.1507      0.1521       0.000
         2              0.0000      0.0000       0.000

 Additional Atomic Partial Charge Parameters :

     Atom Type          Charge

         1             -0.8340
         2              0.4170

 Molecular Dynamics Trajectory via Modified Beeman Algorithm

 Average Values for the last   100 out of      100 Dynamics Steps

 Simulation Time              0.1000 Picosecond
 Total Energy             -1700.8419 Kcal/mole   (+/-   2.1721)
 Potential Energy         -2080.9856 Kcal/mole   (+/-  14.8011)
 Kinetic Energy             380.1437 Kcal/mole   (+/-  15.1881)
 Intermolecular           -2080.9856 Kcal/mole   (+/-  14.8011)
 Temperature                  295.89 Kelvin      (+/-    11.82)
 Pressure                     272.92 Atmosphere  (+/-   312.59)
 Density                      0.9972 Grams/cc    (+/-   0.0000)

 Average Values for the last   100 out of      200 Dynamics Steps

 Simulation Time              0.2000 Picosecond
 Total Energy             -1703.5246 Kcal/mole   (+/-   1.4365)
 Potential Energy         -2084.4518 Kcal/mole   (+/-  11.1292)
 Kinetic Energy             380.9273 Kcal/mole   (+/-  10.6651)
 Intermolecular           -2084.4518 Kcal/mole   (+/-  11.1292)
 Temperature                  296.50 Kelvin      (+/-     8.30)
 Pressure                     444.27 Atmosphere  (+/-   329.56)
 Density                      0.9972 Grams/cc    (+/-   0.0000)

 Average Values for the last   100 out of      300 Dynamics Steps

 Simulation Time              0.3000 Picosecond
 Total Energy             -1698.4038 Kcal/mole   (+/-   0.9900)
 Potential Energy         -2078.4696 Kcal/mole   (+/-   7.9736)
 Kinetic Energy             380.0658 Kcal/mole   (+/-   8.0854)
 Intermolecular           -2078.4696 Kcal/mole   (+/-   7.9736)
 Temperature                  295.83 Kelvin      (+/-     6.29)
 Pressure                    -160.21 Atmosphere  (+/-   315.54)
 Density                      0.9972 Grams/cc    (+/-   0.0000)

 Average Values for the last   100 out of      400 Dynamics Steps

 Simulation Time              0.4000 Picosecond
 Total Energy             -1698.9081 Kcal/mole   (+/-   1.4092)
 Potential Energy         -2083.7843 Kcal/mole   (+/-   8.5266)
 Kinetic Energy             384.8762 Kcal/mole   (+/-   8.5617)
 Intermolecular           -2083.7843 Kcal/mole   (+/-   8.5266)
 Temperature                  299.58 Kelvin      (+/-     6.66)
 Pressure                     -38.55 Atmosphere  (+/-   665.85)
 Density                      0.9972 Grams/cc    (+/-   0.0000)

 Average Values for the last   100 out of      500 Dynamics Steps

 Simulation Time              0.5000 Picosecond
 Total Energy             -1695.9138 Kcal/mole   (+/-   2.1971)
 Potential Energy         -2071.6957 Kcal/mole   (+/-   4.6088)
 Kinetic Energy             375.7819 Kcal/mole   (+/-   4.1363)
 Intermolecular           -2071.6957 Kcal/mole   (+/-   4.6088)
 Temperature                  292.50 Kelvin      (+/-     3.22)
 Pressure                    -478.29 Atmosphere  (+/-   123.79)
 Density                      0.9972 Grams/cc    (+/-   0.0000)

 Average Values for the last   100 out of      600 Dynamics Steps

 Simulation Time              0.6000 Picosecond
 Total Energy             -1695.8315 Kcal/mole   (+/-   2.0627)
 Potential Energy         -2086.0332 Kcal/mole   (+/-   8.7993)
 Kinetic Energy             390.2017 Kcal/mole   (+/-   8.4137)
 Intermolecular           -2086.0332 Kcal/mole   (+/-   8.7993)
 Temperature                  303.72 Kelvin      (+/-     6.55)
 Pressure                     -11.21 Atmosphere  (+/-   364.04)
 Density                      0.9972 Grams/cc    (+/-   0.0000)

 Average Values for the last   100 out of      700 Dynamics Steps

 Simulation Time              0.7000 Picosecond
 Total Energy             -1700.9216 Kcal/mole   (+/-   0.7415)
 Potential Energy         -2082.6027 Kcal/mole   (+/-  10.4275)
 Kinetic Energy             381.6811 Kcal/mole   (+/-  10.2400)
 Intermolecular           -2082.6027 Kcal/mole   (+/-  10.4275)
 Temperature                  297.09 Kelvin      (+/-     7.97)
 Pressure                     289.21 Atmosphere  (+/-   215.01)
 Density                      0.9972 Grams/cc    (+/-   0.0000)

 Average Values for the last   100 out of      800 Dynamics Steps

 Simulation Time              0.8000 Picosecond
 Total Energy             -1695.5401 Kcal/mole   (+/-   1.6126)
 Potential Energy         -2073.4531 Kcal/mole   (+/-   8.4444)
 Kinetic Energy             377.9130 Kcal/mole   (+/-   8.6576)
 Intermolecular           -2073.4531 Kcal/mole   (+/-   8.4444)
 Temperature                  294.16 Kelvin      (+/-     6.74)
 Pressure                     119.80 Atmosphere  (+/-   392.30)
 Density                      0.9972 Grams/cc    (+/-   0.0000)

 Average Values for the last   100 out of      900 Dynamics Steps

 Simulation Time              0.9000 Picosecond
 Total Energy             -1695.7629 Kcal/mole   (+/-   1.6785)
 Potential Energy         -2079.9024 Kcal/mole   (+/-  12.5106)
 Kinetic Energy             384.1395 Kcal/mole   (+/-  12.6069)
 Intermolecular           -2079.9024 Kcal/mole   (+/-  12.5106)
 Temperature                  299.00 Kelvin      (+/-     9.81)
 Pressure                      87.28 Atmosphere  (+/-   528.58)
 Density                      0.9972 Grams/cc    (+/-   0.0000)

 Average Values for the last   100 out of     1000 Dynamics Steps

 Simulation Time              1.0000 Picosecond
 Total Energy             -1690.9556 Kcal/mole   (+/-   1.4366)
 Potential Energy         -2069.3998 Kcal/mole   (+/-   6.8358)
 Kinetic Energy             378.4442 Kcal/mole   (+/-   7.8029)
 Intermolecular           -2069.3998 Kcal/mole   (+/-   6.8358)
 Temperature                  294.57 Kelvin      (+/-     6.07)
 Pressure                    -395.69 Atmosphere  (+/-   209.38)
 Density                      0.9972 Grams/cc    (+/-   0.0000)
