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 ###            TINKER  ---  Software Tools for Molecular Design            ###
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 ##                        Version 6.2  February 2013                        ##
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 ##               Copyright (c)  Jay William Ponder  1990-2013               ##
 ###                           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          Size      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             -1702.6574 Kcal/mole   (+/-   1.1614)
 Potential Energy         -2081.8796 Kcal/mole   (+/-  15.0056)
 Kinetic Energy             379.2223 Kcal/mole   (+/-  15.2298)
 Intermolecular           -2081.8796 Kcal/mole   (+/-  15.0056)
 Temperature                  295.18 Kelvin      (+/-    11.85)
 Pressure                     251.10 Atmosphere  (+/-   310.29)
 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             -1703.8195 Kcal/mole   (+/-   0.7441)
 Potential Energy         -2084.7810 Kcal/mole   (+/-  11.1320)
 Kinetic Energy             380.9615 Kcal/mole   (+/-  10.8638)
 Intermolecular           -2084.7810 Kcal/mole   (+/-  11.1320)
 Temperature                  296.53 Kelvin      (+/-     8.46)
 Pressure                     460.32 Atmosphere  (+/-   339.26)
 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             -1700.9132 Kcal/mole   (+/-   0.6485)
 Potential Energy         -2079.8688 Kcal/mole   (+/-   8.1663)
 Kinetic Energy             378.9556 Kcal/mole   (+/-   8.2177)
 Intermolecular           -2079.8688 Kcal/mole   (+/-   8.1663)
 Temperature                  294.97 Kelvin      (+/-     6.40)
 Pressure                    -195.73 Atmosphere  (+/-   314.10)
 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             -1700.9600 Kcal/mole   (+/-   0.8402)
 Potential Energy         -2085.7207 Kcal/mole   (+/-  10.7565)
 Kinetic Energy             384.7607 Kcal/mole   (+/-  10.7409)
 Intermolecular           -2085.7207 Kcal/mole   (+/-  10.7565)
 Temperature                  299.49 Kelvin      (+/-     8.36)
 Pressure                     -16.12 Atmosphere  (+/-   704.29)
 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             -1699.7330 Kcal/mole   (+/-   1.0024)
 Potential Energy         -2075.9663 Kcal/mole   (+/-   6.2833)
 Kinetic Energy             376.2333 Kcal/mole   (+/-   5.8848)
 Intermolecular           -2075.9663 Kcal/mole   (+/-   6.2833)
 Temperature                  292.85 Kelvin      (+/-     4.58)
 Pressure                    -672.71 Atmosphere  (+/-   227.11)
 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             -1699.2040 Kcal/mole   (+/-   1.2591)
 Potential Energy         -2088.7585 Kcal/mole   (+/-  10.1062)
 Kinetic Energy             389.5546 Kcal/mole   (+/-   9.7734)
 Intermolecular           -2088.7585 Kcal/mole   (+/-  10.1062)
 Temperature                  303.22 Kelvin      (+/-     7.61)
 Pressure                    -144.37 Atmosphere  (+/-   578.42)
 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             -1701.6481 Kcal/mole   (+/-   0.2824)
 Potential Energy         -2086.5270 Kcal/mole   (+/-   8.7651)
 Kinetic Energy             384.8789 Kcal/mole   (+/-   8.7118)
 Intermolecular           -2086.5270 Kcal/mole   (+/-   8.7651)
 Temperature                  299.58 Kelvin      (+/-     6.78)
 Pressure                     339.79 Atmosphere  (+/-   499.50)
 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             -1700.4080 Kcal/mole   (+/-   1.0801)
 Potential Energy         -2076.8631 Kcal/mole   (+/-   7.3500)
 Kinetic Energy             376.4552 Kcal/mole   (+/-   7.4040)
 Intermolecular           -2076.8631 Kcal/mole   (+/-   7.3500)
 Temperature                  293.02 Kelvin      (+/-     5.76)
 Pressure                     194.54 Atmosphere  (+/-   479.86)
 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             -1697.6729 Kcal/mole   (+/-   0.8200)
 Potential Energy         -2075.7241 Kcal/mole   (+/-   5.8708)
 Kinetic Energy             378.0512 Kcal/mole   (+/-   5.8691)
 Intermolecular           -2075.7241 Kcal/mole   (+/-   5.8708)
 Temperature                  294.27 Kelvin      (+/-     4.57)
 Pressure                     520.34 Atmosphere  (+/-   198.96)
 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             -1695.3056 Kcal/mole   (+/-   0.9062)
 Potential Energy         -2072.9202 Kcal/mole   (+/-   6.0417)
 Kinetic Energy             377.6146 Kcal/mole   (+/-   5.8989)
 Intermolecular           -2072.9202 Kcal/mole   (+/-   6.0417)
 Temperature                  293.93 Kelvin      (+/-     4.59)
 Pressure                     876.20 Atmosphere  (+/-   706.12)
 Density                      0.9972 Grams/cc    (+/-   0.0000)
