 Number of CPU's =          10
Welcome to MOLECULAR DYNAMICS SIMULATION WORLD: MD-XD-ORTHO Version 2011-Mar-23
     ============== Titles in FILE07.DAT and FILE05.DAT are ==============
=====[F7]: FIPC water model                                             ===== 
=====[F5]: FIPC water model                                             ===== 
Option[ 1:MD......  2:START     3:ECONOMY   4:NOACCUM   5:T SCALIN  6:P SCALIN]
      [ 7:          8:BMH-EXP   9:         10:         11:VELOCITY 12:        ]
      [13:         14:         15:         16:         17:AMORPHOU 18:        ]
      [19:         20:         21:         22:         23:         24:        ]
      [25:         26:         27:         28:         29:         30:        ]
      [31:         32:         33:         34:WATER-PO 35:         36:        ]
      [37:         38:         39:         40:         41:         42:        ]
      [43:         44:         45:         46:         47:         48:        ]
      [49:         50:         51:         52:         53:         54:        ]
Started at 15:28: 5 on 2025/11/19   from       1-st step, until    1000-th step
==rms of dipole :  0.127E+02 D Dipole : (MAX)   2.9961 D (AVE)   2.1057 D ==
==rms of dipole :  0.230E+01 D Dipole : (MAX)   3.1113 D (AVE)   2.1484 D ==
==rms of dipole :  0.479E+00 D Dipole : (MAX)   3.1355 D (AVE)   2.1548 D ==
==rms of dipole :  0.105E+00 D Dipole : (MAX)   3.1403 D (AVE)   2.1564 D ==
==rms of dipole :  0.248E-01 D Dipole : (MAX)   3.1415 D (AVE)   2.1566 D ==
==rms of dipole :  0.601E-02 D Dipole : (MAX)   3.1417 D (AVE)   2.1567 D ==
==rms of dipole :  0.154E-02 D Dipole : (MAX)   3.1418 D (AVE)   2.1567 D ==
==rms of dipole :  0.392E-03 D Dipole : (MAX)   3.1418 D (AVE)   2.1567 D ==
==rms of dipole :  0.106E-03 D Dipole : (MAX)   3.1418 D (AVE)   2.1567 D ==
==rms of dipole :  0.281E-04 D Dipole : (MAX)   3.1418 D (AVE)   2.1567 D ==
==rms of dipole :  0.786E-05 D Dipole : (MAX)   3.1418 D (AVE)   2.1567 D ==
==rms of dipole :  0.215E-05 D Dipole : (MAX)   3.1418 D (AVE)   2.1567 D ==
==rms of dipole :  0.621E-06 D Dipole : (MAX)   3.1418 D (AVE)   2.1567 D ==
== Upol   2.3842 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
    1  672 0.2949( 0.38 0.30 0.21)   -22.33-1185.01  8.02 -1174.15 0.87148 28' 7
==rms of dipole :  0.858E-01 D Dipole : (MAX)   3.1398 D (AVE)   2.1569 D ==
==rms of dipole :  0.152E-01 D Dipole : (MAX)   3.1397 D (AVE)   2.1569 D ==
==rms of dipole :  0.326E-02 D Dipole : (MAX)   3.1398 D (AVE)   2.1569 D ==
==rms of dipole :  0.787E-03 D Dipole : (MAX)   3.1398 D (AVE)   2.1569 D ==
==rms of dipole :  0.196E-03 D Dipole : (MAX)   3.1398 D (AVE)   2.1569 D ==
==rms of dipole :  0.513E-04 D Dipole : (MAX)   3.1398 D (AVE)   2.1569 D ==
==rms of dipole :  0.137E-04 D Dipole : (MAX)   3.1398 D (AVE)   2.1569 D ==
==rms of dipole :  0.377E-05 D Dipole : (MAX)   3.1398 D (AVE)   2.1569 D ==
==rms of dipole :  0.105E-05 D Dipole : (MAX)   3.1398 D (AVE)   2.1569 D ==
==rms of dipole :  0.300E-06 D Dipole : (MAX)   3.1398 D (AVE)   2.1569 D ==
== Upol   2.3844 kJ/mol ==
    2  673 0.2963( 0.38 0.31 0.21)   -22.33-1185.01  8.02 -1174.14 0.87151 28' 8
==rms of dipole :  0.858E-01 D Dipole : (MAX)   3.1370 D (AVE)   2.1571 D ==
==rms of dipole :  0.152E-01 D Dipole : (MAX)   3.1370 D (AVE)   2.1571 D ==
==rms of dipole :  0.326E-02 D Dipole : (MAX)   3.1370 D (AVE)   2.1571 D ==
==rms of dipole :  0.787E-03 D Dipole : (MAX)   3.1370 D (AVE)   2.1571 D ==
==rms of dipole :  0.196E-03 D Dipole : (MAX)   3.1370 D (AVE)   2.1571 D ==
==rms of dipole :  0.513E-04 D Dipole : (MAX)   3.1370 D (AVE)   2.1571 D ==
==rms of dipole :  0.137E-04 D Dipole : (MAX)   3.1370 D (AVE)   2.1571 D ==
==rms of dipole :  0.377E-05 D Dipole : (MAX)   3.1370 D (AVE)   2.1571 D ==
==rms of dipole :  0.105E-05 D Dipole : (MAX)   3.1370 D (AVE)   2.1571 D ==
==rms of dipole :  0.299E-06 D Dipole : (MAX)   3.1370 D (AVE)   2.1571 D ==
== Upol   2.3846 kJ/mol ==
    3  673 0.2971( 0.38 0.31 0.20)   -22.34-1185.01  8.02 -1174.14 0.87154 28' 9
==rms of dipole :  0.858E-01 D Dipole : (MAX)   3.1335 D (AVE)   2.1572 D ==
==rms of dipole :  0.152E-01 D Dipole : (MAX)   3.1334 D (AVE)   2.1572 D ==
==rms of dipole :  0.327E-02 D Dipole : (MAX)   3.1334 D (AVE)   2.1572 D ==
==rms of dipole :  0.787E-03 D Dipole : (MAX)   3.1334 D (AVE)   2.1572 D ==
==rms of dipole :  0.196E-03 D Dipole : (MAX)   3.1334 D (AVE)   2.1572 D ==
==rms of dipole :  0.512E-04 D Dipole : (MAX)   3.1334 D (AVE)   2.1572 D ==
==rms of dipole :  0.136E-04 D Dipole : (MAX)   3.1334 D (AVE)   2.1572 D ==
==rms of dipole :  0.376E-05 D Dipole : (MAX)   3.1334 D (AVE)   2.1572 D ==
==rms of dipole :  0.104E-05 D Dipole : (MAX)   3.1334 D (AVE)   2.1572 D ==
==rms of dipole :  0.298E-06 D Dipole : (MAX)   3.1334 D (AVE)   2.1572 D ==
== Upol   2.3848 kJ/mol ==
    4  673 0.2978( 0.38 0.31 0.20)   -22.34-1185.01  8.02 -1174.15 0.87156 28'10
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.1291 D (AVE)   2.1574 D ==
==rms of dipole :  0.279E-03 D Dipole : (MAX)   3.1291 D (AVE)   2.1574 D ==
==rms of dipole :  0.401E-04 D Dipole : (MAX)   3.1291 D (AVE)   2.1574 D ==
==rms of dipole :  0.735E-05 D Dipole : (MAX)   3.1291 D (AVE)   2.1574 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.1291 D (AVE)   2.1574 D ==
==rms of dipole :  0.388E-06 D Dipole : (MAX)   3.1291 D (AVE)   2.1574 D ==
== Upol   2.3850 kJ/mol ==
    5  673 0.2983( 0.38 0.31 0.20)   -22.34-1185.01  8.02 -1174.15 0.87159 28'10
      Msd:   0.000(O)   0.000(H)   0.000(L)   0.000( )   0.000( )    93.8(   94571)
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.1240 D (AVE)   2.1575 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.1240 D (AVE)   2.1575 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.1240 D (AVE)   2.1575 D ==
==rms of dipole :  0.725E-05 D Dipole : (MAX)   3.1240 D (AVE)   2.1575 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.1240 D (AVE)   2.1575 D ==
==rms of dipole :  0.371E-06 D Dipole : (MAX)   3.1240 D (AVE)   2.1575 D ==
== Upol   2.3852 kJ/mol ==
    6  673 0.2985( 0.38 0.31 0.20)   -22.35-1185.01  8.02 -1174.15 0.87161 28'11
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.1181 D (AVE)   2.1576 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1181 D (AVE)   2.1576 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.1181 D (AVE)   2.1576 D ==
==rms of dipole :  0.731E-05 D Dipole : (MAX)   3.1181 D (AVE)   2.1576 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.1181 D (AVE)   2.1576 D ==
==rms of dipole :  0.376E-06 D Dipole : (MAX)   3.1181 D (AVE)   2.1576 D ==
== Upol   2.3853 kJ/mol ==
    7  673 0.2991( 0.39 0.31 0.20)   -22.35-1185.01  8.02 -1174.16 0.87163 28'12
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.1114 D (AVE)   2.1577 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.1114 D (AVE)   2.1577 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.1114 D (AVE)   2.1577 D ==
==rms of dipole :  0.736E-05 D Dipole : (MAX)   3.1114 D (AVE)   2.1577 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.1114 D (AVE)   2.1577 D ==
==rms of dipole :  0.386E-06 D Dipole : (MAX)   3.1114 D (AVE)   2.1577 D ==
== Upol   2.3855 kJ/mol ==
    8  673 0.3002( 0.39 0.30 0.21)   -22.36-1185.01  8.02 -1174.16 0.87165 28'12
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.1039 D (AVE)   2.1578 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.1039 D (AVE)   2.1578 D ==
==rms of dipole :  0.401E-04 D Dipole : (MAX)   3.1039 D (AVE)   2.1578 D ==
==rms of dipole :  0.728E-05 D Dipole : (MAX)   3.1039 D (AVE)   2.1578 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.1039 D (AVE)   2.1578 D ==
==rms of dipole :  0.380E-06 D Dipole : (MAX)   3.1039 D (AVE)   2.1578 D ==
== Upol   2.3857 kJ/mol ==
    9  673 0.3027( 0.39 0.30 0.21)   -22.36-1185.02  8.02 -1174.17 0.87167 28'13
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.0958 D (AVE)   2.1579 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0957 D (AVE)   2.1579 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.0957 D (AVE)   2.1579 D ==
==rms of dipole :  0.740E-05 D Dipole : (MAX)   3.0957 D (AVE)   2.1579 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.0957 D (AVE)   2.1579 D ==
==rms of dipole :  0.380E-06 D Dipole : (MAX)   3.0957 D (AVE)   2.1579 D ==
== Upol   2.3858 kJ/mol ==
   10  673 0.3068( 0.40 0.31 0.21)   -22.37-1185.02  8.01 -1174.18 0.87168 28'13
      Msd:   0.000(O)   0.002(H)   0.000(L)   0.000( )   0.000( )    93.8(   94638)
==rms of dipole :  0.831E-01 D Dipole : (MAX)   3.0868 D (AVE)   2.1579 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.0868 D (AVE)   2.1579 D ==
==rms of dipole :  0.419E-04 D Dipole : (MAX)   3.0868 D (AVE)   2.1579 D ==
==rms of dipole :  0.763E-05 D Dipole : (MAX)   3.0868 D (AVE)   2.1579 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.0868 D (AVE)   2.1579 D ==
==rms of dipole :  0.396E-06 D Dipole : (MAX)   3.0868 D (AVE)   2.1579 D ==
== Upol   2.3860 kJ/mol ==
   11  673 0.3122( 0.41 0.31 0.22)   -22.38-1185.02  8.01 -1174.19 0.87170 28'14
==rms of dipole :  0.832E-01 D Dipole : (MAX)   3.0771 D (AVE)   2.1580 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.0771 D (AVE)   2.1580 D ==
==rms of dipole :  0.421E-04 D Dipole : (MAX)   3.0771 D (AVE)   2.1580 D ==
==rms of dipole :  0.783E-05 D Dipole : (MAX)   3.0771 D (AVE)   2.1580 D ==
==rms of dipole :  0.176E-05 D Dipole : (MAX)   3.0771 D (AVE)   2.1580 D ==
==rms of dipole :  0.419E-06 D Dipole : (MAX)   3.0771 D (AVE)   2.1580 D ==
== Upol   2.3861 kJ/mol ==
   12  673 0.3188( 0.42 0.32 0.23)   -22.38-1185.03  8.01 -1174.20 0.87171 28'14
==rms of dipole :  0.832E-01 D Dipole : (MAX)   3.0666 D (AVE)   2.1580 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.0666 D (AVE)   2.1580 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.0666 D (AVE)   2.1580 D ==
==rms of dipole :  0.778E-05 D Dipole : (MAX)   3.0666 D (AVE)   2.1580 D ==
==rms of dipole :  0.179E-05 D Dipole : (MAX)   3.0666 D (AVE)   2.1580 D ==
==rms of dipole :  0.429E-06 D Dipole : (MAX)   3.0666 D (AVE)   2.1580 D ==
== Upol   2.3863 kJ/mol ==
   13  673 0.3260( 0.42 0.32 0.23)   -22.39-1185.03  8.01 -1174.21 0.87172 28'15
==rms of dipole :  0.833E-01 D Dipole : (MAX)   3.0555 D (AVE)   2.1580 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0555 D (AVE)   2.1580 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.0555 D (AVE)   2.1580 D ==
==rms of dipole :  0.760E-05 D Dipole : (MAX)   3.0555 D (AVE)   2.1580 D ==
==rms of dipole :  0.174E-05 D Dipole : (MAX)   3.0555 D (AVE)   2.1580 D ==
==rms of dipole :  0.412E-06 D Dipole : (MAX)   3.0555 D (AVE)   2.1580 D ==
== Upol   2.3864 kJ/mol ==
   14  673 0.3330( 0.43 0.33 0.24)   -22.39-1185.04  8.01 -1174.22 0.87172 28'16
==rms of dipole :  0.834E-01 D Dipole : (MAX)   3.0436 D (AVE)   2.1580 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0436 D (AVE)   2.1580 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.0436 D (AVE)   2.1580 D ==
==rms of dipole :  0.746E-05 D Dipole : (MAX)   3.0436 D (AVE)   2.1580 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.0436 D (AVE)   2.1580 D ==
==rms of dipole :  0.402E-06 D Dipole : (MAX)   3.0436 D (AVE)   2.1580 D ==
== Upol   2.3865 kJ/mol ==
   15  673 0.3398( 0.44 0.34 0.24)   -22.40-1185.04  8.00 -1174.23 0.87172 28'16
      Msd:   0.000(O)   0.004(H)   0.000(L)   0.000( )   0.000( )    93.8(   94854)
==rms of dipole :  0.834E-01 D Dipole : (MAX)   3.0310 D (AVE)   2.1580 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.0310 D (AVE)   2.1580 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.0310 D (AVE)   2.1580 D ==
==rms of dipole :  0.740E-05 D Dipole : (MAX)   3.0310 D (AVE)   2.1580 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.0310 D (AVE)   2.1580 D ==
==rms of dipole :  0.384E-06 D Dipole : (MAX)   3.0310 D (AVE)   2.1580 D ==
== Upol   2.3865 kJ/mol ==
   16  673 0.3458( 0.44 0.35 0.25)   -22.41-1185.05  8.00 -1174.25 0.87172 28'17
==rms of dipole :  0.835E-01 D Dipole : (MAX)   3.0270 D (AVE)   2.1580 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.0270 D (AVE)   2.1580 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.0270 D (AVE)   2.1580 D ==
==rms of dipole :  0.747E-05 D Dipole : (MAX)   3.0270 D (AVE)   2.1580 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.0270 D (AVE)   2.1580 D ==
==rms of dipole :  0.384E-06 D Dipole : (MAX)   3.0270 D (AVE)   2.1580 D ==
== Upol   2.3866 kJ/mol ==
   17  673 0.3511( 0.45 0.35 0.25)   -22.41-1185.05  8.00 -1174.26 0.87171 28'17
==rms of dipole :  0.835E-01 D Dipole : (MAX)   3.0254 D (AVE)   2.1579 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0254 D (AVE)   2.1579 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.0254 D (AVE)   2.1579 D ==
==rms of dipole :  0.746E-05 D Dipole : (MAX)   3.0254 D (AVE)   2.1579 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.0254 D (AVE)   2.1579 D ==
==rms of dipole :  0.391E-06 D Dipole : (MAX)   3.0254 D (AVE)   2.1579 D ==
== Upol   2.3867 kJ/mol ==
   18  673 0.3558( 0.45 0.36 0.26)   -22.42-1185.05  7.99 -1174.27 0.87171 28'18
==rms of dipole :  0.836E-01 D Dipole : (MAX)   3.0234 D (AVE)   2.1579 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0234 D (AVE)   2.1579 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.0234 D (AVE)   2.1579 D ==
==rms of dipole :  0.740E-05 D Dipole : (MAX)   3.0234 D (AVE)   2.1579 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.0234 D (AVE)   2.1579 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.0234 D (AVE)   2.1579 D ==
== Upol   2.3867 kJ/mol ==
   19  673 0.3601( 0.45 0.37 0.26)   -22.43-1185.05  7.99 -1174.28 0.87170 28'19
==rms of dipole :  0.836E-01 D Dipole : (MAX)   3.0211 D (AVE)   2.1578 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.0211 D (AVE)   2.1578 D ==
==rms of dipole :  0.405E-04 D Dipole : (MAX)   3.0211 D (AVE)   2.1578 D ==
==rms of dipole :  0.733E-05 D Dipole : (MAX)   3.0211 D (AVE)   2.1578 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0211 D (AVE)   2.1578 D ==
==rms of dipole :  0.383E-06 D Dipole : (MAX)   3.0211 D (AVE)   2.1578 D ==
== Upol   2.3867 kJ/mol ==
   20  673 0.3640( 0.45 0.37 0.27)   -22.44-1185.06  7.99 -1174.30 0.87169 28'19
      Msd:   0.000(O)   0.006(H)   0.000(L)   0.000( )   0.000( )    93.8(   94834)
==rms of dipole :  0.837E-01 D Dipole : (MAX)   3.0182 D (AVE)   2.1578 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0183 D (AVE)   2.1578 D ==
==rms of dipole :  0.401E-04 D Dipole : (MAX)   3.0183 D (AVE)   2.1578 D ==
==rms of dipole :  0.724E-05 D Dipole : (MAX)   3.0183 D (AVE)   2.1578 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.0183 D (AVE)   2.1578 D ==
==rms of dipole :  0.377E-06 D Dipole : (MAX)   3.0183 D (AVE)   2.1578 D ==
== Upol   2.3867 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
   21  673 0.3677( 0.46 0.38 0.27)   -22.44-1185.06  7.99 -1174.31 0.87167 28'20
==rms of dipole :  0.837E-01 D Dipole : (MAX)   3.0191 D (AVE)   2.1577 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0191 D (AVE)   2.1577 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.0191 D (AVE)   2.1577 D ==
==rms of dipole :  0.739E-05 D Dipole : (MAX)   3.0191 D (AVE)   2.1577 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.0191 D (AVE)   2.1577 D ==
==rms of dipole :  0.385E-06 D Dipole : (MAX)   3.0191 D (AVE)   2.1577 D ==
== Upol   2.3867 kJ/mol ==
   22  673 0.3715( 0.46 0.38 0.27)   -22.45-1185.06  7.98 -1174.32 0.87166 28'20
==rms of dipole :  0.838E-01 D Dipole : (MAX)   3.0227 D (AVE)   2.1576 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.0227 D (AVE)   2.1576 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.0227 D (AVE)   2.1576 D ==
==rms of dipole :  0.741E-05 D Dipole : (MAX)   3.0227 D (AVE)   2.1576 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.0227 D (AVE)   2.1576 D ==
==rms of dipole :  0.391E-06 D Dipole : (MAX)   3.0227 D (AVE)   2.1576 D ==
== Upol   2.3867 kJ/mol ==
   23  673 0.3753( 0.46 0.39 0.28)   -22.46-1185.06  7.98 -1174.33 0.87165 28'21
==rms of dipole :  0.838E-01 D Dipole : (MAX)   3.0258 D (AVE)   2.1575 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.0258 D (AVE)   2.1575 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.0258 D (AVE)   2.1575 D ==
==rms of dipole :  0.750E-05 D Dipole : (MAX)   3.0258 D (AVE)   2.1575 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.0258 D (AVE)   2.1575 D ==
==rms of dipole :  0.391E-06 D Dipole : (MAX)   3.0258 D (AVE)   2.1575 D ==
== Upol   2.3867 kJ/mol ==
   24  673 0.3792( 0.46 0.40 0.28)   -22.47-1185.06  7.98 -1174.35 0.87163 28'22
==rms of dipole :  0.839E-01 D Dipole : (MAX)   3.0282 D (AVE)   2.1573 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0282 D (AVE)   2.1573 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.0282 D (AVE)   2.1573 D ==
==rms of dipole :  0.741E-05 D Dipole : (MAX)   3.0282 D (AVE)   2.1573 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.0282 D (AVE)   2.1573 D ==
==rms of dipole :  0.385E-06 D Dipole : (MAX)   3.0282 D (AVE)   2.1573 D ==
== Upol   2.3867 kJ/mol ==
   25  673 0.3833( 0.46 0.40 0.28)   -22.47-1185.06  7.97 -1174.36 0.87162 28'22
      Msd:   0.001(O)   0.010(H)   0.000(L)   0.000( )   0.000( )    93.8(   94724)
==rms of dipole :  0.839E-01 D Dipole : (MAX)   3.0300 D (AVE)   2.1572 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.0300 D (AVE)   2.1572 D ==
==rms of dipole :  0.400E-04 D Dipole : (MAX)   3.0300 D (AVE)   2.1572 D ==
==rms of dipole :  0.733E-05 D Dipole : (MAX)   3.0300 D (AVE)   2.1572 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0300 D (AVE)   2.1572 D ==
==rms of dipole :  0.386E-06 D Dipole : (MAX)   3.0300 D (AVE)   2.1572 D ==
== Upol   2.3866 kJ/mol ==
   26  673 0.3876( 0.47 0.41 0.29)   -22.48-1185.07  7.97 -1174.37 0.87160 28'23
==rms of dipole :  0.840E-01 D Dipole : (MAX)   3.0312 D (AVE)   2.1571 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.0312 D (AVE)   2.1571 D ==
==rms of dipole :  0.399E-04 D Dipole : (MAX)   3.0312 D (AVE)   2.1571 D ==
==rms of dipole :  0.723E-05 D Dipole : (MAX)   3.0312 D (AVE)   2.1571 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.0312 D (AVE)   2.1571 D ==
==rms of dipole :  0.375E-06 D Dipole : (MAX)   3.0312 D (AVE)   2.1571 D ==
== Upol   2.3866 kJ/mol ==
   27  673 0.3921( 0.47 0.42 0.29)   -22.49-1185.07  7.97 -1174.38 0.87159 28'23
==rms of dipole :  0.840E-01 D Dipole : (MAX)   3.0405 D (AVE)   2.1569 D ==
==rms of dipole :  0.278E-03 D Dipole : (MAX)   3.0405 D (AVE)   2.1569 D ==
==rms of dipole :  0.393E-04 D Dipole : (MAX)   3.0405 D (AVE)   2.1569 D ==
==rms of dipole :  0.701E-05 D Dipole : (MAX)   3.0405 D (AVE)   2.1569 D ==
==rms of dipole :  0.155E-05 D Dipole : (MAX)   3.0405 D (AVE)   2.1569 D ==
==rms of dipole :  0.356E-06 D Dipole : (MAX)   3.0405 D (AVE)   2.1569 D ==
== Upol   2.3865 kJ/mol ==
   28  673 0.3967( 0.47 0.42 0.30)   -22.50-1185.07  7.96 -1174.40 0.87157 28'24
==rms of dipole :  0.841E-01 D Dipole : (MAX)   3.0551 D (AVE)   2.1567 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.0551 D (AVE)   2.1567 D ==
==rms of dipole :  0.401E-04 D Dipole : (MAX)   3.0551 D (AVE)   2.1567 D ==
==rms of dipole :  0.718E-05 D Dipole : (MAX)   3.0551 D (AVE)   2.1567 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.0551 D (AVE)   2.1567 D ==
==rms of dipole :  0.370E-06 D Dipole : (MAX)   3.0551 D (AVE)   2.1567 D ==
== Upol   2.3864 kJ/mol ==
   29  673 0.4013( 0.47 0.43 0.30)   -22.51-1185.07  7.96 -1174.41 0.87155 28'24
==rms of dipole :  0.841E-01 D Dipole : (MAX)   3.0693 D (AVE)   2.1566 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0693 D (AVE)   2.1566 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.0693 D (AVE)   2.1566 D ==
==rms of dipole :  0.734E-05 D Dipole : (MAX)   3.0693 D (AVE)   2.1566 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.0693 D (AVE)   2.1566 D ==
==rms of dipole :  0.383E-06 D Dipole : (MAX)   3.0693 D (AVE)   2.1566 D ==
== Upol   2.3863 kJ/mol ==
   30  673 0.4058( 0.47 0.44 0.31)   -22.52-1185.08  7.96 -1174.42 0.87153 28'25
      Msd:   0.001(O)   0.014(H)   0.000(L)   0.000( )   0.000( )    93.8(   94864)
==rms of dipole :  0.842E-01 D Dipole : (MAX)   3.0832 D (AVE)   2.1564 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.0832 D (AVE)   2.1564 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.0832 D (AVE)   2.1564 D ==
==rms of dipole :  0.743E-05 D Dipole : (MAX)   3.0832 D (AVE)   2.1564 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.0832 D (AVE)   2.1564 D ==
==rms of dipole :  0.395E-06 D Dipole : (MAX)   3.0832 D (AVE)   2.1564 D ==
== Upol   2.3862 kJ/mol ==
   31  673 0.4102( 0.48 0.44 0.31)   -22.52-1185.08  7.96 -1174.44 0.87151 28'26
==rms of dipole :  0.843E-01 D Dipole : (MAX)   3.0966 D (AVE)   2.1562 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.0966 D (AVE)   2.1562 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.0966 D (AVE)   2.1562 D ==
==rms of dipole :  0.745E-05 D Dipole : (MAX)   3.0966 D (AVE)   2.1562 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.0966 D (AVE)   2.1562 D ==
==rms of dipole :  0.396E-06 D Dipole : (MAX)   3.0966 D (AVE)   2.1562 D ==
== Upol   2.3861 kJ/mol ==
   32  673 0.4146( 0.48 0.45 0.32)   -22.53-1185.08  7.95 -1174.45 0.87149 28'26
==rms of dipole :  0.843E-01 D Dipole : (MAX)   3.1096 D (AVE)   2.1560 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.1096 D (AVE)   2.1560 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.1096 D (AVE)   2.1560 D ==
==rms of dipole :  0.741E-05 D Dipole : (MAX)   3.1096 D (AVE)   2.1560 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.1096 D (AVE)   2.1560 D ==
==rms of dipole :  0.390E-06 D Dipole : (MAX)   3.1096 D (AVE)   2.1560 D ==
== Upol   2.3860 kJ/mol ==
   33  673 0.4187( 0.48 0.45 0.32)   -22.54-1185.08  7.95 -1174.47 0.87147 28'27
==rms of dipole :  0.844E-01 D Dipole : (MAX)   3.1222 D (AVE)   2.1557 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.1222 D (AVE)   2.1557 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.1222 D (AVE)   2.1557 D ==
==rms of dipole :  0.738E-05 D Dipole : (MAX)   3.1222 D (AVE)   2.1557 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.1222 D (AVE)   2.1557 D ==
==rms of dipole :  0.390E-06 D Dipole : (MAX)   3.1222 D (AVE)   2.1557 D ==
== Upol   2.3858 kJ/mol ==
   34  673 0.4229( 0.48 0.46 0.33)   -22.55-1185.09  7.95 -1174.48 0.87145 28'27
==rms of dipole :  0.844E-01 D Dipole : (MAX)   3.1343 D (AVE)   2.1555 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.1343 D (AVE)   2.1555 D ==
==rms of dipole :  0.405E-04 D Dipole : (MAX)   3.1343 D (AVE)   2.1555 D ==
==rms of dipole :  0.728E-05 D Dipole : (MAX)   3.1343 D (AVE)   2.1555 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.1343 D (AVE)   2.1555 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.1343 D (AVE)   2.1555 D ==
== Upol   2.3856 kJ/mol ==
   35  673 0.4275( 0.49 0.46 0.33)   -22.56-1185.09  7.94 -1174.49 0.87143 28'28
      Msd:   0.001(O)   0.019(H)   0.000(L)   0.000( )   0.000( )    93.8(   94802)
==rms of dipole :  0.844E-01 D Dipole : (MAX)   3.1459 D (AVE)   2.1553 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.1459 D (AVE)   2.1553 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.1459 D (AVE)   2.1553 D ==
==rms of dipole :  0.732E-05 D Dipole : (MAX)   3.1459 D (AVE)   2.1553 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.1459 D (AVE)   2.1553 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.1459 D (AVE)   2.1553 D ==
== Upol   2.3854 kJ/mol ==
   36  673 0.4322( 0.49 0.47 0.34)   -22.56-1185.09  7.94 -1174.51 0.87141 28'29
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.1570 D (AVE)   2.1550 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.1569 D (AVE)   2.1550 D ==
==rms of dipole :  0.420E-04 D Dipole : (MAX)   3.1569 D (AVE)   2.1550 D ==
==rms of dipole :  0.754E-05 D Dipole : (MAX)   3.1569 D (AVE)   2.1550 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.1569 D (AVE)   2.1550 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.1569 D (AVE)   2.1550 D ==
== Upol   2.3852 kJ/mol ==
   37  673 0.4376( 0.50 0.47 0.35)   -22.57-1185.10  7.94 -1174.52 0.87138 28'29
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.1673 D (AVE)   2.1548 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.1673 D (AVE)   2.1548 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.1673 D (AVE)   2.1548 D ==
==rms of dipole :  0.739E-05 D Dipole : (MAX)   3.1673 D (AVE)   2.1548 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.1673 D (AVE)   2.1548 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.1673 D (AVE)   2.1548 D ==
== Upol   2.3850 kJ/mol ==
   38  673 0.4435( 0.50 0.47 0.36)   -22.58-1185.10  7.94 -1174.53 0.87135 28'30
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.1770 D (AVE)   2.1545 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1770 D (AVE)   2.1545 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.1770 D (AVE)   2.1545 D ==
==rms of dipole :  0.736E-05 D Dipole : (MAX)   3.1770 D (AVE)   2.1545 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.1770 D (AVE)   2.1545 D ==
==rms of dipole :  0.376E-06 D Dipole : (MAX)   3.1770 D (AVE)   2.1545 D ==
== Upol   2.3847 kJ/mol ==
   39  673 0.4500( 0.51 0.48 0.37)   -22.59-1185.11  7.94 -1174.55 0.87132 28'30
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.1859 D (AVE)   2.1543 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.1859 D (AVE)   2.1543 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.1859 D (AVE)   2.1543 D ==
==rms of dipole :  0.735E-05 D Dipole : (MAX)   3.1859 D (AVE)   2.1543 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.1859 D (AVE)   2.1543 D ==
==rms of dipole :  0.375E-06 D Dipole : (MAX)   3.1859 D (AVE)   2.1543 D ==
== Upol   2.3843 kJ/mol ==
   40  673 0.4571( 0.51 0.48 0.38)   -22.59-1185.11  7.93 -1174.56 0.87129 28'31
      Msd:   0.002(O)   0.024(H)   0.000(L)   0.000( )   0.000( )    93.8(   94635)
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.1938 D (AVE)   2.1540 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.1938 D (AVE)   2.1540 D ==
==rms of dipole :  0.422E-04 D Dipole : (MAX)   3.1938 D (AVE)   2.1540 D ==
==rms of dipole :  0.757E-05 D Dipole : (MAX)   3.1938 D (AVE)   2.1540 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.1938 D (AVE)   2.1540 D ==
==rms of dipole :  0.393E-06 D Dipole : (MAX)   3.1938 D (AVE)   2.1540 D ==
== Upol   2.3840 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
   41  673 0.4645( 0.52 0.49 0.39)   -22.60-1185.12  7.93 -1174.58 0.87126 28'32
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.2008 D (AVE)   2.1537 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.2008 D (AVE)   2.1537 D ==
==rms of dipole :  0.420E-04 D Dipole : (MAX)   3.2008 D (AVE)   2.1537 D ==
==rms of dipole :  0.752E-05 D Dipole : (MAX)   3.2008 D (AVE)   2.1537 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.2008 D (AVE)   2.1537 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.2008 D (AVE)   2.1537 D ==
== Upol   2.3835 kJ/mol ==
   42  673 0.4717( 0.52 0.50 0.39)   -22.61-1185.12  7.93 -1174.59 0.87123 28'32
==rms of dipole :  0.844E-01 D Dipole : (MAX)   3.2068 D (AVE)   2.1534 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.2068 D (AVE)   2.1534 D ==
==rms of dipole :  0.422E-04 D Dipole : (MAX)   3.2068 D (AVE)   2.1534 D ==
==rms of dipole :  0.752E-05 D Dipole : (MAX)   3.2068 D (AVE)   2.1534 D ==
==rms of dipole :  0.173E-05 D Dipole : (MAX)   3.2068 D (AVE)   2.1534 D ==
==rms of dipole :  0.394E-06 D Dipole : (MAX)   3.2068 D (AVE)   2.1534 D ==
== Upol   2.3830 kJ/mol ==
   43  673 0.4784( 0.53 0.50 0.40)   -22.62-1185.13  7.93 -1174.60 0.87119 28'33
==rms of dipole :  0.844E-01 D Dipole : (MAX)   3.2117 D (AVE)   2.1531 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.2117 D (AVE)   2.1531 D ==
==rms of dipole :  0.424E-04 D Dipole : (MAX)   3.2117 D (AVE)   2.1531 D ==
==rms of dipole :  0.759E-05 D Dipole : (MAX)   3.2117 D (AVE)   2.1531 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.2117 D (AVE)   2.1531 D ==
==rms of dipole :  0.394E-06 D Dipole : (MAX)   3.2117 D (AVE)   2.1531 D ==
== Upol   2.3825 kJ/mol ==
   44  673 0.4839( 0.53 0.51 0.41)   -22.62-1185.14  7.93 -1174.62 0.87115 28'33
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.2156 D (AVE)   2.1529 D ==
==rms of dipole :  0.293E-03 D Dipole : (MAX)   3.2157 D (AVE)   2.1529 D ==
==rms of dipole :  0.424E-04 D Dipole : (MAX)   3.2157 D (AVE)   2.1529 D ==
==rms of dipole :  0.757E-05 D Dipole : (MAX)   3.2157 D (AVE)   2.1529 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.2157 D (AVE)   2.1529 D ==
==rms of dipole :  0.394E-06 D Dipole : (MAX)   3.2157 D (AVE)   2.1529 D ==
== Upol   2.3819 kJ/mol ==
   45  673 0.4884( 0.53 0.52 0.42)   -22.63-1185.14  7.92 -1174.63 0.87111 28'34
      Msd:   0.002(O)   0.030(H)   0.000(L)   0.000( )   0.000( )    93.8(   94555)
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.2186 D (AVE)   2.1526 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.2187 D (AVE)   2.1526 D ==
==rms of dipole :  0.425E-04 D Dipole : (MAX)   3.2187 D (AVE)   2.1526 D ==
==rms of dipole :  0.758E-05 D Dipole : (MAX)   3.2187 D (AVE)   2.1526 D ==
==rms of dipole :  0.173E-05 D Dipole : (MAX)   3.2187 D (AVE)   2.1526 D ==
==rms of dipole :  0.399E-06 D Dipole : (MAX)   3.2187 D (AVE)   2.1526 D ==
== Upol   2.3813 kJ/mol ==
   46  673 0.4917( 0.53 0.52 0.42)   -22.63-1185.15  7.92 -1174.65 0.87107 28'34
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.2208 D (AVE)   2.1523 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.2208 D (AVE)   2.1523 D ==
==rms of dipole :  0.420E-04 D Dipole : (MAX)   3.2208 D (AVE)   2.1523 D ==
==rms of dipole :  0.751E-05 D Dipole : (MAX)   3.2208 D (AVE)   2.1523 D ==
==rms of dipole :  0.172E-05 D Dipole : (MAX)   3.2208 D (AVE)   2.1523 D ==
==rms of dipole :  0.393E-06 D Dipole : (MAX)   3.2208 D (AVE)   2.1523 D ==
== Upol   2.3806 kJ/mol ==
   47  673 0.4942( 0.53 0.52 0.42)   -22.64-1185.15  7.92 -1174.66 0.87103 28'35
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.2222 D (AVE)   2.1520 D ==
==rms of dipole :  0.293E-03 D Dipole : (MAX)   3.2222 D (AVE)   2.1520 D ==
==rms of dipole :  0.426E-04 D Dipole : (MAX)   3.2222 D (AVE)   2.1520 D ==
==rms of dipole :  0.773E-05 D Dipole : (MAX)   3.2222 D (AVE)   2.1520 D ==
==rms of dipole :  0.178E-05 D Dipole : (MAX)   3.2222 D (AVE)   2.1520 D ==
==rms of dipole :  0.411E-06 D Dipole : (MAX)   3.2222 D (AVE)   2.1520 D ==
== Upol   2.3799 kJ/mol ==
   48  673 0.4959( 0.53 0.53 0.43)   -22.65-1185.15  7.92 -1174.67 0.87099 28'36
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.2230 D (AVE)   2.1517 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.2230 D (AVE)   2.1517 D ==
==rms of dipole :  0.422E-04 D Dipole : (MAX)   3.2230 D (AVE)   2.1517 D ==
==rms of dipole :  0.763E-05 D Dipole : (MAX)   3.2230 D (AVE)   2.1517 D ==
==rms of dipole :  0.176E-05 D Dipole : (MAX)   3.2230 D (AVE)   2.1517 D ==
==rms of dipole :  0.409E-06 D Dipole : (MAX)   3.2230 D (AVE)   2.1517 D ==
== Upol   2.3792 kJ/mol ==
   49  673 0.4973( 0.53 0.53 0.43)   -22.65-1185.16  7.92 -1174.68 0.87095 28'36
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.2232 D (AVE)   2.1514 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.2232 D (AVE)   2.1514 D ==
==rms of dipole :  0.419E-04 D Dipole : (MAX)   3.2232 D (AVE)   2.1514 D ==
==rms of dipole :  0.747E-05 D Dipole : (MAX)   3.2232 D (AVE)   2.1514 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.2232 D (AVE)   2.1514 D ==
==rms of dipole :  0.382E-06 D Dipole : (MAX)   3.2232 D (AVE)   2.1514 D ==
== Upol   2.3784 kJ/mol ==
   50  673 0.4988( 0.53 0.53 0.44)   -22.66-1185.16  7.92 -1174.69 0.87091 28'37
      Msd:   0.003(O)   0.036(H)   0.000(L)   0.000( )   0.000( )    93.8(   94529)
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.2228 D (AVE)   2.1511 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.2228 D (AVE)   2.1511 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.2228 D (AVE)   2.1511 D ==
==rms of dipole :  0.746E-05 D Dipole : (MAX)   3.2228 D (AVE)   2.1511 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.2228 D (AVE)   2.1511 D ==
==rms of dipole :  0.386E-06 D Dipole : (MAX)   3.2228 D (AVE)   2.1511 D ==
== Upol   2.3777 kJ/mol ==
   51  673 0.5004( 0.53 0.53 0.44)   -22.66-1185.16  7.92 -1174.70 0.87087 28'37
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.2219 D (AVE)   2.1508 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.2219 D (AVE)   2.1508 D ==
==rms of dipole :  0.420E-04 D Dipole : (MAX)   3.2219 D (AVE)   2.1508 D ==
==rms of dipole :  0.758E-05 D Dipole : (MAX)   3.2219 D (AVE)   2.1508 D ==
==rms of dipole :  0.173E-05 D Dipole : (MAX)   3.2219 D (AVE)   2.1508 D ==
==rms of dipole :  0.399E-06 D Dipole : (MAX)   3.2219 D (AVE)   2.1508 D ==
== Upol   2.3769 kJ/mol ==
   52  673 0.5023( 0.52 0.53 0.45)   -22.67-1185.16  7.92 -1174.71 0.87083 28'38
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.2206 D (AVE)   2.1505 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.2206 D (AVE)   2.1505 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.2206 D (AVE)   2.1505 D ==
==rms of dipole :  0.744E-05 D Dipole : (MAX)   3.2206 D (AVE)   2.1505 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.2206 D (AVE)   2.1505 D ==
==rms of dipole :  0.385E-06 D Dipole : (MAX)   3.2206 D (AVE)   2.1505 D ==
== Upol   2.3761 kJ/mol ==
   53  673 0.5044( 0.52 0.53 0.46)   -22.67-1185.16  7.91 -1174.72 0.87078 28'39
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.2189 D (AVE)   2.1502 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.2189 D (AVE)   2.1502 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.2189 D (AVE)   2.1502 D ==
==rms of dipole :  0.741E-05 D Dipole : (MAX)   3.2189 D (AVE)   2.1502 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.2189 D (AVE)   2.1502 D ==
==rms of dipole :  0.392E-06 D Dipole : (MAX)   3.2189 D (AVE)   2.1502 D ==
== Upol   2.3753 kJ/mol ==
   54  673 0.5064( 0.52 0.54 0.47)   -22.68-1185.16  7.91 -1174.73 0.87074 28'39
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.2168 D (AVE)   2.1499 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.2168 D (AVE)   2.1499 D ==
==rms of dipole :  0.420E-04 D Dipole : (MAX)   3.2168 D (AVE)   2.1499 D ==
==rms of dipole :  0.754E-05 D Dipole : (MAX)   3.2168 D (AVE)   2.1499 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.2168 D (AVE)   2.1499 D ==
==rms of dipole :  0.397E-06 D Dipole : (MAX)   3.2168 D (AVE)   2.1499 D ==
== Upol   2.3745 kJ/mol ==
   55  673 0.5083( 0.51 0.54 0.48)   -22.68-1185.16  7.91 -1174.73 0.87070 28'40
      Msd:   0.003(O)   0.042(H)   0.000(L)   0.000( )   0.000( )    93.8(   94626)
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.2142 D (AVE)   2.1496 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.2142 D (AVE)   2.1496 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.2142 D (AVE)   2.1496 D ==
==rms of dipole :  0.748E-05 D Dipole : (MAX)   3.2142 D (AVE)   2.1496 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.2142 D (AVE)   2.1496 D ==
==rms of dipole :  0.396E-06 D Dipole : (MAX)   3.2142 D (AVE)   2.1496 D ==
== Upol   2.3737 kJ/mol ==
   56  673 0.5097( 0.51 0.54 0.48)   -22.69-1185.16  7.91 -1174.74 0.87065 28'40
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.2112 D (AVE)   2.1493 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.2112 D (AVE)   2.1493 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.2112 D (AVE)   2.1493 D ==
==rms of dipole :  0.739E-05 D Dipole : (MAX)   3.2112 D (AVE)   2.1493 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.2112 D (AVE)   2.1493 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.2112 D (AVE)   2.1493 D ==
== Upol   2.3729 kJ/mol ==
   57  673 0.5105( 0.50 0.54 0.49)   -22.69-1185.16  7.91 -1174.74 0.87061 28'41
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.2079 D (AVE)   2.1490 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.2079 D (AVE)   2.1490 D ==
==rms of dipole :  0.423E-04 D Dipole : (MAX)   3.2079 D (AVE)   2.1490 D ==
==rms of dipole :  0.753E-05 D Dipole : (MAX)   3.2079 D (AVE)   2.1490 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.2079 D (AVE)   2.1490 D ==
==rms of dipole :  0.384E-06 D Dipole : (MAX)   3.2079 D (AVE)   2.1490 D ==
== Upol   2.3721 kJ/mol ==
   58  673 0.5107( 0.50 0.54 0.50)   -22.69-1185.15  7.91 -1174.75 0.87056 28'42
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.2041 D (AVE)   2.1487 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.2041 D (AVE)   2.1487 D ==
==rms of dipole :  0.421E-04 D Dipole : (MAX)   3.2041 D (AVE)   2.1487 D ==
==rms of dipole :  0.756E-05 D Dipole : (MAX)   3.2041 D (AVE)   2.1487 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.2041 D (AVE)   2.1487 D ==
==rms of dipole :  0.388E-06 D Dipole : (MAX)   3.2041 D (AVE)   2.1487 D ==
== Upol   2.3712 kJ/mol ==
   59  673 0.5103( 0.50 0.53 0.50)   -22.70-1185.15  7.91 -1174.75 0.87050 28'42
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.2000 D (AVE)   2.1484 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.2000 D (AVE)   2.1484 D ==
==rms of dipole :  0.423E-04 D Dipole : (MAX)   3.2000 D (AVE)   2.1484 D ==
==rms of dipole :  0.769E-05 D Dipole : (MAX)   3.2000 D (AVE)   2.1484 D ==
==rms of dipole :  0.175E-05 D Dipole : (MAX)   3.2000 D (AVE)   2.1484 D ==
==rms of dipole :  0.408E-06 D Dipole : (MAX)   3.2000 D (AVE)   2.1484 D ==
== Upol   2.3703 kJ/mol ==
   60  673 0.5095( 0.49 0.53 0.50)   -22.70-1185.15  7.91 -1174.76 0.87045 28'43
      Msd:   0.004(O)   0.048(H)   0.000(L)   0.000( )   0.000( )    93.8(   94570)
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.1955 D (AVE)   2.1482 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.1954 D (AVE)   2.1482 D ==
==rms of dipole :  0.422E-04 D Dipole : (MAX)   3.1954 D (AVE)   2.1482 D ==
==rms of dipole :  0.766E-05 D Dipole : (MAX)   3.1954 D (AVE)   2.1482 D ==
==rms of dipole :  0.174E-05 D Dipole : (MAX)   3.1954 D (AVE)   2.1482 D ==
==rms of dipole :  0.403E-06 D Dipole : (MAX)   3.1954 D (AVE)   2.1482 D ==
== Upol   2.3694 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
   61  673 0.5082( 0.49 0.53 0.50)   -22.71-1185.14  7.91 -1174.76 0.87039 28'43
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.1905 D (AVE)   2.1479 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.1905 D (AVE)   2.1479 D ==
==rms of dipole :  0.422E-04 D Dipole : (MAX)   3.1905 D (AVE)   2.1479 D ==
==rms of dipole :  0.771E-05 D Dipole : (MAX)   3.1905 D (AVE)   2.1479 D ==
==rms of dipole :  0.177E-05 D Dipole : (MAX)   3.1905 D (AVE)   2.1479 D ==
==rms of dipole :  0.413E-06 D Dipole : (MAX)   3.1905 D (AVE)   2.1479 D ==
== Upol   2.3685 kJ/mol ==
   62  673 0.5069( 0.49 0.53 0.50)   -22.71-1185.14  7.90 -1174.76 0.87033 28'44
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.1852 D (AVE)   2.1476 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.1852 D (AVE)   2.1476 D ==
==rms of dipole :  0.428E-04 D Dipole : (MAX)   3.1852 D (AVE)   2.1476 D ==
==rms of dipole :  0.775E-05 D Dipole : (MAX)   3.1852 D (AVE)   2.1476 D ==
==rms of dipole :  0.176E-05 D Dipole : (MAX)   3.1852 D (AVE)   2.1476 D ==
==rms of dipole :  0.409E-06 D Dipole : (MAX)   3.1852 D (AVE)   2.1476 D ==
== Upol   2.3675 kJ/mol ==
   63  673 0.5056( 0.49 0.53 0.50)   -22.71-1185.14  7.90 -1174.76 0.87026 28'44
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.1795 D (AVE)   2.1474 D ==
==rms of dipole :  0.297E-03 D Dipole : (MAX)   3.1795 D (AVE)   2.1474 D ==
==rms of dipole :  0.434E-04 D Dipole : (MAX)   3.1795 D (AVE)   2.1474 D ==
==rms of dipole :  0.780E-05 D Dipole : (MAX)   3.1795 D (AVE)   2.1474 D ==
==rms of dipole :  0.176E-05 D Dipole : (MAX)   3.1795 D (AVE)   2.1474 D ==
==rms of dipole :  0.403E-06 D Dipole : (MAX)   3.1795 D (AVE)   2.1474 D ==
== Upol   2.3664 kJ/mol ==
   64  673 0.5044( 0.49 0.53 0.50)   -22.72-1185.14  7.90 -1174.76 0.87017 28'45
==rms of dipole :  0.846E-01 D Dipole : (MAX)   3.1734 D (AVE)   2.1472 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.1734 D (AVE)   2.1472 D ==
==rms of dipole :  0.428E-04 D Dipole : (MAX)   3.1734 D (AVE)   2.1472 D ==
==rms of dipole :  0.770E-05 D Dipole : (MAX)   3.1734 D (AVE)   2.1472 D ==
==rms of dipole :  0.173E-05 D Dipole : (MAX)   3.1734 D (AVE)   2.1472 D ==
==rms of dipole :  0.399E-06 D Dipole : (MAX)   3.1734 D (AVE)   2.1472 D ==
== Upol   2.3653 kJ/mol ==
   65  673 0.5031( 0.49 0.52 0.50)   -22.72-1185.13  7.90 -1174.77 0.87007 28'46
      Msd:   0.004(O)   0.055(H)   0.000(L)   0.000( )   0.000( )    93.9(   94391)
==rms of dipole :  0.846E-01 D Dipole : (MAX)   3.1670 D (AVE)   2.1469 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.1670 D (AVE)   2.1469 D ==
==rms of dipole :  0.423E-04 D Dipole : (MAX)   3.1669 D (AVE)   2.1469 D ==
==rms of dipole :  0.762E-05 D Dipole : (MAX)   3.1669 D (AVE)   2.1469 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.1669 D (AVE)   2.1469 D ==
==rms of dipole :  0.393E-06 D Dipole : (MAX)   3.1669 D (AVE)   2.1469 D ==
== Upol   2.3641 kJ/mol ==
   66  673 0.5019( 0.49 0.52 0.50)   -22.72-1185.13  7.89 -1174.77 0.86997 28'46
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.1601 D (AVE)   2.1467 D ==
==rms of dipole :  0.307E-03 D Dipole : (MAX)   3.1601 D (AVE)   2.1467 D ==
==rms of dipole :  0.450E-04 D Dipole : (MAX)   3.1601 D (AVE)   2.1467 D ==
==rms of dipole :  0.824E-05 D Dipole : (MAX)   3.1601 D (AVE)   2.1467 D ==
==rms of dipole :  0.185E-05 D Dipole : (MAX)   3.1601 D (AVE)   2.1467 D ==
==rms of dipole :  0.426E-06 D Dipole : (MAX)   3.1601 D (AVE)   2.1467 D ==
== Upol   2.3628 kJ/mol ==
   67  673 0.5007( 0.48 0.52 0.50)   -22.72-1185.13  7.89 -1174.77 0.86987 28'47
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.1685 D (AVE)   2.1465 D ==
==rms of dipole :  0.302E-03 D Dipole : (MAX)   3.1685 D (AVE)   2.1465 D ==
==rms of dipole :  0.436E-04 D Dipole : (MAX)   3.1685 D (AVE)   2.1465 D ==
==rms of dipole :  0.789E-05 D Dipole : (MAX)   3.1685 D (AVE)   2.1465 D ==
==rms of dipole :  0.178E-05 D Dipole : (MAX)   3.1685 D (AVE)   2.1465 D ==
==rms of dipole :  0.412E-06 D Dipole : (MAX)   3.1685 D (AVE)   2.1465 D ==
== Upol   2.3616 kJ/mol ==
   68  673 0.4991( 0.48 0.51 0.50)   -22.72-1185.13  7.89 -1174.78 0.86976 28'47
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.1768 D (AVE)   2.1463 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.1768 D (AVE)   2.1463 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.1768 D (AVE)   2.1463 D ==
==rms of dipole :  0.742E-05 D Dipole : (MAX)   3.1768 D (AVE)   2.1463 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.1768 D (AVE)   2.1463 D ==
==rms of dipole :  0.394E-06 D Dipole : (MAX)   3.1768 D (AVE)   2.1463 D ==
== Upol   2.3603 kJ/mol ==
   69  673 0.4971( 0.48 0.51 0.50)   -22.72-1185.13  7.88 -1174.78 0.86964 28'48
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.1844 D (AVE)   2.1461 D ==
==rms of dipole :  0.294E-03 D Dipole : (MAX)   3.1844 D (AVE)   2.1461 D ==
==rms of dipole :  0.428E-04 D Dipole : (MAX)   3.1844 D (AVE)   2.1461 D ==
==rms of dipole :  0.773E-05 D Dipole : (MAX)   3.1844 D (AVE)   2.1461 D ==
==rms of dipole :  0.175E-05 D Dipole : (MAX)   3.1844 D (AVE)   2.1461 D ==
==rms of dipole :  0.409E-06 D Dipole : (MAX)   3.1844 D (AVE)   2.1461 D ==
== Upol   2.3590 kJ/mol ==
   70  673 0.4944( 0.48 0.50 0.50)   -22.73-1185.14  7.88 -1174.79 0.86952 28'49
      Msd:   0.005(O)   0.061(H)   0.000(L)   0.000( )   0.000( )    93.9(   94223)
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.1912 D (AVE)   2.1460 D ==
==rms of dipole :  0.301E-03 D Dipole : (MAX)   3.1912 D (AVE)   2.1460 D ==
==rms of dipole :  0.441E-04 D Dipole : (MAX)   3.1912 D (AVE)   2.1460 D ==
==rms of dipole :  0.788E-05 D Dipole : (MAX)   3.1912 D (AVE)   2.1460 D ==
==rms of dipole :  0.177E-05 D Dipole : (MAX)   3.1912 D (AVE)   2.1460 D ==
==rms of dipole :  0.410E-06 D Dipole : (MAX)   3.1912 D (AVE)   2.1460 D ==
== Upol   2.3577 kJ/mol ==
   71  673 0.4910( 0.47 0.50 0.50)   -22.73-1185.14  7.88 -1174.79 0.86939 28'49
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.1972 D (AVE)   2.1458 D ==
==rms of dipole :  0.316E-03 D Dipole : (MAX)   3.1972 D (AVE)   2.1458 D ==
==rms of dipole :  0.472E-04 D Dipole : (MAX)   3.1972 D (AVE)   2.1458 D ==
==rms of dipole :  0.866E-05 D Dipole : (MAX)   3.1972 D (AVE)   2.1458 D ==
==rms of dipole :  0.195E-05 D Dipole : (MAX)   3.1972 D (AVE)   2.1458 D ==
==rms of dipole :  0.454E-06 D Dipole : (MAX)   3.1972 D (AVE)   2.1458 D ==
== Upol   2.3564 kJ/mol ==
   72  673 0.4864( 0.47 0.49 0.50)   -22.73-1185.14  7.87 -1174.80 0.86924 28'50
==rms of dipole :  0.849E-01 D Dipole : (MAX)   3.2025 D (AVE)   2.1457 D ==
==rms of dipole :  0.312E-03 D Dipole : (MAX)   3.2025 D (AVE)   2.1457 D ==
==rms of dipole :  0.451E-04 D Dipole : (MAX)   3.2025 D (AVE)   2.1457 D ==
==rms of dipole :  0.824E-05 D Dipole : (MAX)   3.2025 D (AVE)   2.1457 D ==
==rms of dipole :  0.182E-05 D Dipole : (MAX)   3.2025 D (AVE)   2.1457 D ==
==rms of dipole :  0.422E-06 D Dipole : (MAX)   3.2025 D (AVE)   2.1457 D ==
== Upol   2.3550 kJ/mol ==
   73  673 0.4806( 0.46 0.48 0.50)   -22.73-1185.14  7.87 -1174.80 0.86907 28'50
==rms of dipole :  0.849E-01 D Dipole : (MAX)   3.2070 D (AVE)   2.1456 D ==
==rms of dipole :  0.297E-03 D Dipole : (MAX)   3.2070 D (AVE)   2.1456 D ==
==rms of dipole :  0.420E-04 D Dipole : (MAX)   3.2070 D (AVE)   2.1456 D ==
==rms of dipole :  0.748E-05 D Dipole : (MAX)   3.2070 D (AVE)   2.1456 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.2070 D (AVE)   2.1456 D ==
==rms of dipole :  0.380E-06 D Dipole : (MAX)   3.2070 D (AVE)   2.1456 D ==
== Upol   2.3536 kJ/mol ==
   74  673 0.4739( 0.45 0.48 0.50)   -22.73-1185.14  7.86 -1174.81 0.86889 28'51
==rms of dipole :  0.849E-01 D Dipole : (MAX)   3.2106 D (AVE)   2.1455 D ==
==rms of dipole :  0.296E-03 D Dipole : (MAX)   3.2106 D (AVE)   2.1455 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.2107 D (AVE)   2.1455 D ==
==rms of dipole :  0.739E-05 D Dipole : (MAX)   3.2107 D (AVE)   2.1455 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.2107 D (AVE)   2.1455 D ==
==rms of dipole :  0.384E-06 D Dipole : (MAX)   3.2107 D (AVE)   2.1455 D ==
== Upol   2.3521 kJ/mol ==
   75  673 0.4663( 0.44 0.47 0.49)   -22.73-1185.14  7.86 -1174.81 0.86869 28'51
      Msd:   0.006(O)   0.068(H)   0.000(L)   0.000( )   0.000( )    93.9(   94082)
==rms of dipole :  0.850E-01 D Dipole : (MAX)   3.2135 D (AVE)   2.1454 D ==
==rms of dipole :  0.298E-03 D Dipole : (MAX)   3.2136 D (AVE)   2.1454 D ==
==rms of dipole :  0.423E-04 D Dipole : (MAX)   3.2135 D (AVE)   2.1454 D ==
==rms of dipole :  0.753E-05 D Dipole : (MAX)   3.2135 D (AVE)   2.1454 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.2135 D (AVE)   2.1454 D ==
==rms of dipole :  0.396E-06 D Dipole : (MAX)   3.2135 D (AVE)   2.1454 D ==
== Upol   2.3505 kJ/mol ==
   76  673 0.4579( 0.43 0.46 0.49)   -22.73-1185.14  7.85 -1174.82 0.86848 28'52
==rms of dipole :  0.850E-01 D Dipole : (MAX)   3.2157 D (AVE)   2.1453 D ==
==rms of dipole :  0.302E-03 D Dipole : (MAX)   3.2157 D (AVE)   2.1453 D ==
==rms of dipole :  0.433E-04 D Dipole : (MAX)   3.2157 D (AVE)   2.1453 D ==
==rms of dipole :  0.776E-05 D Dipole : (MAX)   3.2157 D (AVE)   2.1453 D ==
==rms of dipole :  0.176E-05 D Dipole : (MAX)   3.2157 D (AVE)   2.1453 D ==
==rms of dipole :  0.410E-06 D Dipole : (MAX)   3.2157 D (AVE)   2.1453 D ==
== Upol   2.3489 kJ/mol ==
   77  673 0.4489( 0.42 0.45 0.48)   -22.73-1185.14  7.84 -1174.83 0.86824 28'53
==rms of dipole :  0.850E-01 D Dipole : (MAX)   3.2170 D (AVE)   2.1453 D ==
==rms of dipole :  0.299E-03 D Dipole : (MAX)   3.2170 D (AVE)   2.1453 D ==
==rms of dipole :  0.432E-04 D Dipole : (MAX)   3.2170 D (AVE)   2.1453 D ==
==rms of dipole :  0.777E-05 D Dipole : (MAX)   3.2170 D (AVE)   2.1453 D ==
==rms of dipole :  0.177E-05 D Dipole : (MAX)   3.2170 D (AVE)   2.1453 D ==
==rms of dipole :  0.410E-06 D Dipole : (MAX)   3.2170 D (AVE)   2.1453 D ==
== Upol   2.3472 kJ/mol ==
   78  673 0.4395( 0.41 0.44 0.47)   -22.73-1185.14  7.83 -1174.83 0.86800 28'53
==rms of dipole :  0.850E-01 D Dipole : (MAX)   3.2175 D (AVE)   2.1452 D ==
==rms of dipole :  0.302E-03 D Dipole : (MAX)   3.2175 D (AVE)   2.1452 D ==
==rms of dipole :  0.434E-04 D Dipole : (MAX)   3.2175 D (AVE)   2.1452 D ==
==rms of dipole :  0.786E-05 D Dipole : (MAX)   3.2175 D (AVE)   2.1452 D ==
==rms of dipole :  0.177E-05 D Dipole : (MAX)   3.2175 D (AVE)   2.1452 D ==
==rms of dipole :  0.412E-06 D Dipole : (MAX)   3.2175 D (AVE)   2.1452 D ==
== Upol   2.3455 kJ/mol ==
   79  673 0.4298( 0.40 0.43 0.46)   -22.72-1185.14  7.83 -1174.84 0.86777 28'54
==rms of dipole :  0.850E-01 D Dipole : (MAX)   3.2173 D (AVE)   2.1452 D ==
==rms of dipole :  0.390E-03 D Dipole : (MAX)   3.2173 D (AVE)   2.1452 D ==
==rms of dipole :  0.614E-04 D Dipole : (MAX)   3.2173 D (AVE)   2.1452 D ==
==rms of dipole :  0.118E-04 D Dipole : (MAX)   3.2173 D (AVE)   2.1452 D ==
==rms of dipole :  0.263E-05 D Dipole : (MAX)   3.2173 D (AVE)   2.1452 D ==
==rms of dipole :  0.614E-06 D Dipole : (MAX)   3.2173 D (AVE)   2.1452 D ==
== Upol   2.3439 kJ/mol ==
   80  673 0.4207( 0.39 0.41 0.46)   -22.72-1185.14  7.82 -1174.84 0.86756 28'54
      Msd:   0.006(O)   0.075(H)   0.000(L)   0.000( )   0.000( )    93.9(   93727)
==rms of dipole :  0.849E-01 D Dipole : (MAX)   3.2162 D (AVE)   2.1452 D ==
==rms of dipole :  0.344E-03 D Dipole : (MAX)   3.2162 D (AVE)   2.1452 D ==
==rms of dipole :  0.525E-04 D Dipole : (MAX)   3.2162 D (AVE)   2.1452 D ==
==rms of dipole :  0.980E-05 D Dipole : (MAX)   3.2162 D (AVE)   2.1452 D ==
==rms of dipole :  0.220E-05 D Dipole : (MAX)   3.2162 D (AVE)   2.1452 D ==
==rms of dipole :  0.510E-06 D Dipole : (MAX)   3.2162 D (AVE)   2.1452 D ==
== Upol   2.3425 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
   81  673 0.4124( 0.38 0.41 0.45)   -22.72-1185.14  7.81 -1174.85 0.86738 28'55
==rms of dipole :  0.849E-01 D Dipole : (MAX)   3.2143 D (AVE)   2.1451 D ==
==rms of dipole :  0.318E-03 D Dipole : (MAX)   3.2143 D (AVE)   2.1451 D ==
==rms of dipole :  0.462E-04 D Dipole : (MAX)   3.2143 D (AVE)   2.1451 D ==
==rms of dipole :  0.852E-05 D Dipole : (MAX)   3.2143 D (AVE)   2.1451 D ==
==rms of dipole :  0.191E-05 D Dipole : (MAX)   3.2143 D (AVE)   2.1451 D ==
==rms of dipole :  0.448E-06 D Dipole : (MAX)   3.2143 D (AVE)   2.1451 D ==
== Upol   2.3411 kJ/mol ==
   82  673 0.4048( 0.38 0.40 0.44)   -22.72-1185.15  7.80 -1174.86 0.86721 28'56
==rms of dipole :  0.849E-01 D Dipole : (MAX)   3.2117 D (AVE)   2.1451 D ==
==rms of dipole :  0.299E-03 D Dipole : (MAX)   3.2117 D (AVE)   2.1451 D ==
==rms of dipole :  0.420E-04 D Dipole : (MAX)   3.2117 D (AVE)   2.1451 D ==
==rms of dipole :  0.753E-05 D Dipole : (MAX)   3.2117 D (AVE)   2.1451 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.2117 D (AVE)   2.1451 D ==
==rms of dipole :  0.398E-06 D Dipole : (MAX)   3.2117 D (AVE)   2.1451 D ==
== Upol   2.3399 kJ/mol ==
   83  673 0.3976( 0.37 0.39 0.44)   -22.72-1185.15  7.80 -1174.87 0.86706 28'56
==rms of dipole :  0.849E-01 D Dipole : (MAX)   3.2082 D (AVE)   2.1451 D ==
==rms of dipole :  0.295E-03 D Dipole : (MAX)   3.2082 D (AVE)   2.1451 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.2082 D (AVE)   2.1451 D ==
==rms of dipole :  0.754E-05 D Dipole : (MAX)   3.2082 D (AVE)   2.1451 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.2082 D (AVE)   2.1451 D ==
==rms of dipole :  0.398E-06 D Dipole : (MAX)   3.2082 D (AVE)   2.1451 D ==
== Upol   2.3388 kJ/mol ==
   84  673 0.3905( 0.36 0.38 0.43)   -22.72-1185.15  7.79 -1174.88 0.86693 28'57
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.2040 D (AVE)   2.1451 D ==
==rms of dipole :  0.295E-03 D Dipole : (MAX)   3.2040 D (AVE)   2.1451 D ==
==rms of dipole :  0.422E-04 D Dipole : (MAX)   3.2040 D (AVE)   2.1451 D ==
==rms of dipole :  0.763E-05 D Dipole : (MAX)   3.2040 D (AVE)   2.1451 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.2040 D (AVE)   2.1451 D ==
==rms of dipole :  0.399E-06 D Dipole : (MAX)   3.2040 D (AVE)   2.1451 D ==
== Upol   2.3378 kJ/mol ==
   85  673 0.3835( 0.36 0.37 0.42)   -22.72-1185.15  7.78 -1174.89 0.86682 28'57
      Msd:   0.007(O)   0.082(H)   0.000(L)   0.000( )   0.000( )    93.9(   93360)
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.1989 D (AVE)   2.1451 D ==
==rms of dipole :  0.296E-03 D Dipole : (MAX)   3.1989 D (AVE)   2.1451 D ==
==rms of dipole :  0.426E-04 D Dipole : (MAX)   3.1989 D (AVE)   2.1451 D ==
==rms of dipole :  0.762E-05 D Dipole : (MAX)   3.1989 D (AVE)   2.1451 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.1989 D (AVE)   2.1451 D ==
==rms of dipole :  0.394E-06 D Dipole : (MAX)   3.1989 D (AVE)   2.1451 D ==
== Upol   2.3369 kJ/mol ==
   86  673 0.3763( 0.35 0.36 0.42)   -22.73-1185.15  7.77 -1174.90 0.86673 28'58
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.1931 D (AVE)   2.1451 D ==
==rms of dipole :  0.295E-03 D Dipole : (MAX)   3.1931 D (AVE)   2.1451 D ==
==rms of dipole :  0.422E-04 D Dipole : (MAX)   3.1931 D (AVE)   2.1451 D ==
==rms of dipole :  0.760E-05 D Dipole : (MAX)   3.1931 D (AVE)   2.1451 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.1931 D (AVE)   2.1451 D ==
==rms of dipole :  0.399E-06 D Dipole : (MAX)   3.1931 D (AVE)   2.1451 D ==
== Upol   2.3361 kJ/mol ==
   87  673 0.3688( 0.34 0.36 0.41)   -22.73-1185.15  7.77 -1174.90 0.86665 28'59
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.1866 D (AVE)   2.1450 D ==
==rms of dipole :  0.296E-03 D Dipole : (MAX)   3.1866 D (AVE)   2.1450 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.1866 D (AVE)   2.1450 D ==
==rms of dipole :  0.750E-05 D Dipole : (MAX)   3.1866 D (AVE)   2.1450 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.1866 D (AVE)   2.1450 D ==
==rms of dipole :  0.400E-06 D Dipole : (MAX)   3.1866 D (AVE)   2.1450 D ==
== Upol   2.3354 kJ/mol ==
   88  673 0.3612( 0.33 0.35 0.40)   -22.73-1185.14  7.76 -1174.91 0.86660 28'59
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.1792 D (AVE)   2.1450 D ==
==rms of dipole :  0.296E-03 D Dipole : (MAX)   3.1792 D (AVE)   2.1450 D ==
==rms of dipole :  0.425E-04 D Dipole : (MAX)   3.1792 D (AVE)   2.1450 D ==
==rms of dipole :  0.754E-05 D Dipole : (MAX)   3.1792 D (AVE)   2.1450 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.1792 D (AVE)   2.1450 D ==
==rms of dipole :  0.396E-06 D Dipole : (MAX)   3.1792 D (AVE)   2.1450 D ==
== Upol   2.3347 kJ/mol ==
   89  673 0.3534( 0.32 0.34 0.40)   -22.73-1185.14  7.75 -1174.92 0.86657 29' 0
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.1711 D (AVE)   2.1450 D ==
==rms of dipole :  0.295E-03 D Dipole : (MAX)   3.1711 D (AVE)   2.1450 D ==
==rms of dipole :  0.427E-04 D Dipole : (MAX)   3.1711 D (AVE)   2.1450 D ==
==rms of dipole :  0.763E-05 D Dipole : (MAX)   3.1711 D (AVE)   2.1450 D ==
==rms of dipole :  0.173E-05 D Dipole : (MAX)   3.1711 D (AVE)   2.1450 D ==
==rms of dipole :  0.401E-06 D Dipole : (MAX)   3.1711 D (AVE)   2.1450 D ==
== Upol   2.3342 kJ/mol ==
   90  673 0.3457( 0.32 0.33 0.39)   -22.73-1185.14  7.75 -1174.93 0.86655 29' 0
      Msd:   0.008(O)   0.088(H)   0.000(L)   0.000( )   0.000( )    94.0(   93292)
==rms of dipole :  0.846E-01 D Dipole : (MAX)   3.1623 D (AVE)   2.1450 D ==
==rms of dipole :  0.297E-03 D Dipole : (MAX)   3.1623 D (AVE)   2.1450 D ==
==rms of dipole :  0.433E-04 D Dipole : (MAX)   3.1623 D (AVE)   2.1450 D ==
==rms of dipole :  0.784E-05 D Dipole : (MAX)   3.1623 D (AVE)   2.1450 D ==
==rms of dipole :  0.179E-05 D Dipole : (MAX)   3.1623 D (AVE)   2.1450 D ==
==rms of dipole :  0.417E-06 D Dipole : (MAX)   3.1623 D (AVE)   2.1450 D ==
== Upol   2.3337 kJ/mol ==
   91  673 0.3386( 0.31 0.32 0.38)   -22.73-1185.14  7.74 -1174.93 0.86656 29' 1
==rms of dipole :  0.846E-01 D Dipole : (MAX)   3.1527 D (AVE)   2.1450 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.1527 D (AVE)   2.1450 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.1527 D (AVE)   2.1450 D ==
==rms of dipole :  0.733E-05 D Dipole : (MAX)   3.1527 D (AVE)   2.1450 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.1527 D (AVE)   2.1450 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.1527 D (AVE)   2.1450 D ==
== Upol   2.3334 kJ/mol ==
   92  673 0.3322( 0.30 0.31 0.38)   -22.74-1185.14  7.74 -1174.94 0.86657 29' 1
==rms of dipole :  0.846E-01 D Dipole : (MAX)   3.1424 D (AVE)   2.1450 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.1424 D (AVE)   2.1450 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.1424 D (AVE)   2.1450 D ==
==rms of dipole :  0.741E-05 D Dipole : (MAX)   3.1424 D (AVE)   2.1450 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.1424 D (AVE)   2.1450 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.1424 D (AVE)   2.1450 D ==
== Upol   2.3330 kJ/mol ==
   93  673 0.3268( 0.30 0.31 0.37)   -22.74-1185.14  7.73 -1174.95 0.86660 29' 2
==rms of dipole :  0.846E-01 D Dipole : (MAX)   3.1313 D (AVE)   2.1450 D ==
==rms of dipole :  0.293E-03 D Dipole : (MAX)   3.1313 D (AVE)   2.1450 D ==
==rms of dipole :  0.424E-04 D Dipole : (MAX)   3.1313 D (AVE)   2.1450 D ==
==rms of dipole :  0.760E-05 D Dipole : (MAX)   3.1313 D (AVE)   2.1450 D ==
==rms of dipole :  0.173E-05 D Dipole : (MAX)   3.1313 D (AVE)   2.1450 D ==
==rms of dipole :  0.396E-06 D Dipole : (MAX)   3.1313 D (AVE)   2.1450 D ==
== Upol   2.3327 kJ/mol ==
   94  673 0.3223( 0.30 0.30 0.36)   -22.74-1185.14  7.72 -1174.96 0.86663 29' 3
==rms of dipole :  0.846E-01 D Dipole : (MAX)   3.1195 D (AVE)   2.1450 D ==
==rms of dipole :  0.294E-03 D Dipole : (MAX)   3.1195 D (AVE)   2.1450 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.1195 D (AVE)   2.1450 D ==
==rms of dipole :  0.738E-05 D Dipole : (MAX)   3.1195 D (AVE)   2.1450 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.1195 D (AVE)   2.1450 D ==
==rms of dipole :  0.375E-06 D Dipole : (MAX)   3.1195 D (AVE)   2.1450 D ==
== Upol   2.3324 kJ/mol ==
   95  673 0.3188( 0.30 0.30 0.36)   -22.74-1185.14  7.72 -1174.97 0.86668 29' 3
      Msd:   0.009(O)   0.095(H)   0.000(L)   0.000( )   0.000( )    93.9(   93130)
==rms of dipole :  0.846E-01 D Dipole : (MAX)   3.1070 D (AVE)   2.1450 D ==
==rms of dipole :  0.299E-03 D Dipole : (MAX)   3.1070 D (AVE)   2.1450 D ==
==rms of dipole :  0.428E-04 D Dipole : (MAX)   3.1070 D (AVE)   2.1450 D ==
==rms of dipole :  0.768E-05 D Dipole : (MAX)   3.1070 D (AVE)   2.1450 D ==
==rms of dipole :  0.172E-05 D Dipole : (MAX)   3.1070 D (AVE)   2.1450 D ==
==rms of dipole :  0.393E-06 D Dipole : (MAX)   3.1070 D (AVE)   2.1450 D ==
== Upol   2.3322 kJ/mol ==
   96  673 0.3157( 0.30 0.29 0.35)   -22.75-1185.14  7.71 -1174.98 0.86673 29' 4
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0938 D (AVE)   2.1450 D ==
==rms of dipole :  0.293E-03 D Dipole : (MAX)   3.0938 D (AVE)   2.1450 D ==
==rms of dipole :  0.425E-04 D Dipole : (MAX)   3.0938 D (AVE)   2.1450 D ==
==rms of dipole :  0.773E-05 D Dipole : (MAX)   3.0938 D (AVE)   2.1450 D ==
==rms of dipole :  0.176E-05 D Dipole : (MAX)   3.0938 D (AVE)   2.1450 D ==
==rms of dipole :  0.404E-06 D Dipole : (MAX)   3.0938 D (AVE)   2.1450 D ==
== Upol   2.3320 kJ/mol ==
   97  673 0.3127( 0.30 0.29 0.35)   -22.75-1185.14  7.71 -1174.98 0.86679 29' 4
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0799 D (AVE)   2.1450 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.0799 D (AVE)   2.1450 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.0799 D (AVE)   2.1450 D ==
==rms of dipole :  0.739E-05 D Dipole : (MAX)   3.0799 D (AVE)   2.1450 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.0799 D (AVE)   2.1450 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.0799 D (AVE)   2.1450 D ==
== Upol   2.3318 kJ/mol ==
   98  673 0.3101( 0.30 0.28 0.34)   -22.75-1185.14  7.70 -1174.99 0.86686 29' 5
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0821 D (AVE)   2.1450 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0821 D (AVE)   2.1450 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.0821 D (AVE)   2.1450 D ==
==rms of dipole :  0.716E-05 D Dipole : (MAX)   3.0821 D (AVE)   2.1450 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.0821 D (AVE)   2.1450 D ==
==rms of dipole :  0.362E-06 D Dipole : (MAX)   3.0821 D (AVE)   2.1450 D ==
== Upol   2.3317 kJ/mol ==
   99  673 0.3079( 0.30 0.28 0.34)   -22.76-1185.14  7.70 -1175.00 0.86693 29' 6
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0852 D (AVE)   2.1451 D ==
==rms of dipole :  0.302E-03 D Dipole : (MAX)   3.0852 D (AVE)   2.1451 D ==
==rms of dipole :  0.436E-04 D Dipole : (MAX)   3.0852 D (AVE)   2.1451 D ==
==rms of dipole :  0.784E-05 D Dipole : (MAX)   3.0852 D (AVE)   2.1451 D ==
==rms of dipole :  0.176E-05 D Dipole : (MAX)   3.0852 D (AVE)   2.1451 D ==
==rms of dipole :  0.400E-06 D Dipole : (MAX)   3.0852 D (AVE)   2.1451 D ==
== Upol   2.3317 kJ/mol ==
  100  673 0.3057( 0.30 0.28 0.34)   -22.76-1185.14  7.69 -1175.01 0.86700 29' 6
      Msd:   0.010(O)   0.102(H)   0.000(L)   0.000( )   0.000( )    93.9(   93319)
--------------------------------------------------------------------------------
 Avr   673 0.4111( 0.44 0.42 0.37)   -22.60-1185.11  7.90 -1174.61 0.87002
 Std     0 0.0745( 0.07 0.09 0.10)     0.14    0.05  0.09     0.27 0.00187
--------------------------------------------------------------------------------
 Temperatures: O : 656 H : 682
--------------------------------------------------------------------------------
===============  Files were updated  =============  End=  1000  ===============
<<<=====  FIPC water model                                              ====>>>
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0874 D (AVE)   2.1451 D ==
==rms of dipole :  0.306E-03 D Dipole : (MAX)   3.0874 D (AVE)   2.1451 D ==
==rms of dipole :  0.431E-04 D Dipole : (MAX)   3.0874 D (AVE)   2.1451 D ==
==rms of dipole :  0.786E-05 D Dipole : (MAX)   3.0874 D (AVE)   2.1451 D ==
==rms of dipole :  0.172E-05 D Dipole : (MAX)   3.0874 D (AVE)   2.1451 D ==
==rms of dipole :  0.398E-06 D Dipole : (MAX)   3.0874 D (AVE)   2.1451 D ==
== Upol   2.3316 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  101  673 0.3037( 0.30 0.27 0.33)   -22.76-1185.14  7.69 -1175.02 0.86707 29' 7
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0887 D (AVE)   2.1452 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.0887 D (AVE)   2.1452 D ==
==rms of dipole :  0.405E-04 D Dipole : (MAX)   3.0887 D (AVE)   2.1452 D ==
==rms of dipole :  0.712E-05 D Dipole : (MAX)   3.0887 D (AVE)   2.1452 D ==
==rms of dipole :  0.158E-05 D Dipole : (MAX)   3.0887 D (AVE)   2.1452 D ==
==rms of dipole :  0.360E-06 D Dipole : (MAX)   3.0887 D (AVE)   2.1452 D ==
== Upol   2.3316 kJ/mol ==
  102  673 0.3017( 0.30 0.27 0.33)   -22.77-1185.14  7.68 -1175.03 0.86715 29' 7
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0892 D (AVE)   2.1452 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0892 D (AVE)   2.1452 D ==
==rms of dipole :  0.399E-04 D Dipole : (MAX)   3.0892 D (AVE)   2.1452 D ==
==rms of dipole :  0.697E-05 D Dipole : (MAX)   3.0892 D (AVE)   2.1452 D ==
==rms of dipole :  0.155E-05 D Dipole : (MAX)   3.0892 D (AVE)   2.1452 D ==
==rms of dipole :  0.354E-06 D Dipole : (MAX)   3.0892 D (AVE)   2.1452 D ==
== Upol   2.3315 kJ/mol ==
  103  673 0.3004( 0.30 0.27 0.33)   -22.77-1185.14  7.68 -1175.04 0.86722 29' 8
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0888 D (AVE)   2.1453 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.0888 D (AVE)   2.1453 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.0888 D (AVE)   2.1453 D ==
==rms of dipole :  0.707E-05 D Dipole : (MAX)   3.0888 D (AVE)   2.1453 D ==
==rms of dipole :  0.157E-05 D Dipole : (MAX)   3.0888 D (AVE)   2.1453 D ==
==rms of dipole :  0.355E-06 D Dipole : (MAX)   3.0888 D (AVE)   2.1453 D ==
== Upol   2.3315 kJ/mol ==
  104  673 0.2997( 0.30 0.27 0.33)   -22.77-1185.14  7.67 -1175.05 0.86729 29' 8
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0876 D (AVE)   2.1454 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0876 D (AVE)   2.1454 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.0876 D (AVE)   2.1454 D ==
==rms of dipole :  0.713E-05 D Dipole : (MAX)   3.0876 D (AVE)   2.1454 D ==
==rms of dipole :  0.158E-05 D Dipole : (MAX)   3.0876 D (AVE)   2.1454 D ==
==rms of dipole :  0.360E-06 D Dipole : (MAX)   3.0876 D (AVE)   2.1454 D ==
== Upol   2.3315 kJ/mol ==
  105  673 0.3000( 0.31 0.27 0.33)   -22.78-1185.14  7.67 -1175.05 0.86736 29' 9
      Msd:   0.011(O)   0.109(H)   0.000(L)   0.000( )   0.000( )    93.9(   93450)
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0856 D (AVE)   2.1455 D ==
==rms of dipole :  0.295E-03 D Dipole : (MAX)   3.0856 D (AVE)   2.1455 D ==
==rms of dipole :  0.422E-04 D Dipole : (MAX)   3.0856 D (AVE)   2.1455 D ==
==rms of dipole :  0.758E-05 D Dipole : (MAX)   3.0856 D (AVE)   2.1455 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.0856 D (AVE)   2.1455 D ==
==rms of dipole :  0.391E-06 D Dipole : (MAX)   3.0856 D (AVE)   2.1455 D ==
== Upol   2.3315 kJ/mol ==
  106  673 0.3016( 0.31 0.27 0.33)   -22.78-1185.14  7.66 -1175.06 0.86744 29'10
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0827 D (AVE)   2.1456 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.0827 D (AVE)   2.1456 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.0827 D (AVE)   2.1456 D ==
==rms of dipole :  0.745E-05 D Dipole : (MAX)   3.0827 D (AVE)   2.1456 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.0827 D (AVE)   2.1456 D ==
==rms of dipole :  0.386E-06 D Dipole : (MAX)   3.0827 D (AVE)   2.1456 D ==
== Upol   2.3316 kJ/mol ==
  107  673 0.3043( 0.31 0.27 0.33)   -22.79-1185.14  7.66 -1175.07 0.86753 29'10
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0790 D (AVE)   2.1457 D ==
==rms of dipole :  0.296E-03 D Dipole : (MAX)   3.0790 D (AVE)   2.1457 D ==
==rms of dipole :  0.434E-04 D Dipole : (MAX)   3.0790 D (AVE)   2.1457 D ==
==rms of dipole :  0.802E-05 D Dipole : (MAX)   3.0790 D (AVE)   2.1457 D ==
==rms of dipole :  0.183E-05 D Dipole : (MAX)   3.0790 D (AVE)   2.1457 D ==
==rms of dipole :  0.424E-06 D Dipole : (MAX)   3.0790 D (AVE)   2.1457 D ==
== Upol   2.3316 kJ/mol ==
  108  673 0.3076( 0.31 0.28 0.34)   -22.79-1185.15  7.66 -1175.08 0.86761 29'11
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0745 D (AVE)   2.1458 D ==
==rms of dipole :  0.300E-03 D Dipole : (MAX)   3.0745 D (AVE)   2.1458 D ==
==rms of dipole :  0.443E-04 D Dipole : (MAX)   3.0745 D (AVE)   2.1458 D ==
==rms of dipole :  0.793E-05 D Dipole : (MAX)   3.0745 D (AVE)   2.1458 D ==
==rms of dipole :  0.181E-05 D Dipole : (MAX)   3.0745 D (AVE)   2.1458 D ==
==rms of dipole :  0.413E-06 D Dipole : (MAX)   3.0745 D (AVE)   2.1458 D ==
== Upol   2.3317 kJ/mol ==
  109  673 0.3107( 0.31 0.28 0.34)   -22.80-1185.15  7.65 -1175.09 0.86769 29'11
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0692 D (AVE)   2.1459 D ==
==rms of dipole :  0.293E-03 D Dipole : (MAX)   3.0692 D (AVE)   2.1459 D ==
==rms of dipole :  0.426E-04 D Dipole : (MAX)   3.0692 D (AVE)   2.1459 D ==
==rms of dipole :  0.762E-05 D Dipole : (MAX)   3.0692 D (AVE)   2.1459 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.0692 D (AVE)   2.1459 D ==
==rms of dipole :  0.392E-06 D Dipole : (MAX)   3.0692 D (AVE)   2.1459 D ==
== Upol   2.3318 kJ/mol ==
  110  673 0.3128( 0.31 0.29 0.34)   -22.80-1185.15  7.65 -1175.10 0.86776 29'12
      Msd:   0.012(O)   0.116(H)   0.000(L)   0.000( )   0.000( )    93.9(   93500)
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0632 D (AVE)   2.1461 D ==
==rms of dipole :  0.298E-03 D Dipole : (MAX)   3.0632 D (AVE)   2.1461 D ==
==rms of dipole :  0.433E-04 D Dipole : (MAX)   3.0632 D (AVE)   2.1461 D ==
==rms of dipole :  0.782E-05 D Dipole : (MAX)   3.0632 D (AVE)   2.1461 D ==
==rms of dipole :  0.175E-05 D Dipole : (MAX)   3.0632 D (AVE)   2.1461 D ==
==rms of dipole :  0.405E-06 D Dipole : (MAX)   3.0632 D (AVE)   2.1461 D ==
== Upol   2.3319 kJ/mol ==
  111  673 0.3135( 0.31 0.29 0.34)   -22.80-1185.15  7.65 -1175.11 0.86783 29'13
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0563 D (AVE)   2.1462 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.0563 D (AVE)   2.1462 D ==
==rms of dipole :  0.423E-04 D Dipole : (MAX)   3.0563 D (AVE)   2.1462 D ==
==rms of dipole :  0.765E-05 D Dipole : (MAX)   3.0563 D (AVE)   2.1462 D ==
==rms of dipole :  0.172E-05 D Dipole : (MAX)   3.0563 D (AVE)   2.1462 D ==
==rms of dipole :  0.402E-06 D Dipole : (MAX)   3.0563 D (AVE)   2.1462 D ==
== Upol   2.3320 kJ/mol ==
  112  673 0.3131( 0.31 0.29 0.34)   -22.81-1185.15  7.64 -1175.12 0.86789 29'13
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0487 D (AVE)   2.1464 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.0487 D (AVE)   2.1464 D ==
==rms of dipole :  0.421E-04 D Dipole : (MAX)   3.0487 D (AVE)   2.1464 D ==
==rms of dipole :  0.760E-05 D Dipole : (MAX)   3.0487 D (AVE)   2.1464 D ==
==rms of dipole :  0.172E-05 D Dipole : (MAX)   3.0487 D (AVE)   2.1464 D ==
==rms of dipole :  0.401E-06 D Dipole : (MAX)   3.0487 D (AVE)   2.1464 D ==
== Upol   2.3321 kJ/mol ==
  113  673 0.3113( 0.31 0.29 0.34)   -22.81-1185.15  7.64 -1175.13 0.86795 29'14
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0403 D (AVE)   2.1466 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.0403 D (AVE)   2.1466 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.0403 D (AVE)   2.1466 D ==
==rms of dipole :  0.728E-05 D Dipole : (MAX)   3.0403 D (AVE)   2.1466 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.0403 D (AVE)   2.1466 D ==
==rms of dipole :  0.370E-06 D Dipole : (MAX)   3.0403 D (AVE)   2.1466 D ==
== Upol   2.3322 kJ/mol ==
  114  673 0.3084( 0.30 0.29 0.33)   -22.82-1185.15  7.64 -1175.14 0.86801 29'14
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0445 D (AVE)   2.1468 D ==
==rms of dipole :  0.293E-03 D Dipole : (MAX)   3.0445 D (AVE)   2.1468 D ==
==rms of dipole :  0.419E-04 D Dipole : (MAX)   3.0445 D (AVE)   2.1468 D ==
==rms of dipole :  0.755E-05 D Dipole : (MAX)   3.0445 D (AVE)   2.1468 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.0445 D (AVE)   2.1468 D ==
==rms of dipole :  0.390E-06 D Dipole : (MAX)   3.0445 D (AVE)   2.1468 D ==
== Upol   2.3323 kJ/mol ==
  115  673 0.3046( 0.30 0.28 0.33)   -22.82-1185.15  7.64 -1175.15 0.86807 29'15
      Msd:   0.013(O)   0.123(H)   0.000(L)   0.000( )   0.000( )    93.9(   93650)
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0483 D (AVE)   2.1470 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.0483 D (AVE)   2.1470 D ==
==rms of dipole :  0.405E-04 D Dipole : (MAX)   3.0483 D (AVE)   2.1470 D ==
==rms of dipole :  0.729E-05 D Dipole : (MAX)   3.0483 D (AVE)   2.1470 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0483 D (AVE)   2.1470 D ==
==rms of dipole :  0.382E-06 D Dipole : (MAX)   3.0483 D (AVE)   2.1470 D ==
== Upol   2.3324 kJ/mol ==
  116  673 0.3008( 0.29 0.28 0.33)   -22.83-1185.15  7.63 -1175.15 0.86812 29'15
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0514 D (AVE)   2.1472 D ==
==rms of dipole :  0.278E-03 D Dipole : (MAX)   3.0514 D (AVE)   2.1472 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.0514 D (AVE)   2.1472 D ==
==rms of dipole :  0.725E-05 D Dipole : (MAX)   3.0514 D (AVE)   2.1472 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.0514 D (AVE)   2.1472 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.0514 D (AVE)   2.1472 D ==
== Upol   2.3325 kJ/mol ==
  117  673 0.2971( 0.29 0.28 0.32)   -22.83-1185.15  7.63 -1175.16 0.86817 29'16
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0540 D (AVE)   2.1474 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.0540 D (AVE)   2.1474 D ==
==rms of dipole :  0.400E-04 D Dipole : (MAX)   3.0540 D (AVE)   2.1474 D ==
==rms of dipole :  0.718E-05 D Dipole : (MAX)   3.0540 D (AVE)   2.1474 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.0540 D (AVE)   2.1474 D ==
==rms of dipole :  0.375E-06 D Dipole : (MAX)   3.0540 D (AVE)   2.1474 D ==
== Upol   2.3326 kJ/mol ==
  118  673 0.2938( 0.29 0.28 0.32)   -22.84-1185.14  7.63 -1175.16 0.86822 29'17
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0560 D (AVE)   2.1477 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.0560 D (AVE)   2.1477 D ==
==rms of dipole :  0.418E-04 D Dipole : (MAX)   3.0560 D (AVE)   2.1477 D ==
==rms of dipole :  0.749E-05 D Dipole : (MAX)   3.0560 D (AVE)   2.1477 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.0560 D (AVE)   2.1477 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.0560 D (AVE)   2.1477 D ==
== Upol   2.3327 kJ/mol ==
  119  673 0.2907( 0.28 0.27 0.32)   -22.85-1185.14  7.63 -1175.17 0.86826 29'17
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0574 D (AVE)   2.1479 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0574 D (AVE)   2.1479 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.0574 D (AVE)   2.1479 D ==
==rms of dipole :  0.754E-05 D Dipole : (MAX)   3.0574 D (AVE)   2.1479 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.0574 D (AVE)   2.1479 D ==
==rms of dipole :  0.400E-06 D Dipole : (MAX)   3.0574 D (AVE)   2.1479 D ==
== Upol   2.3328 kJ/mol ==
  120  673 0.2875( 0.28 0.27 0.31)   -22.85-1185.14  7.63 -1175.17 0.86830 29'18
      Msd:   0.014(O)   0.131(H)   0.000(L)   0.000( )   0.000( )    93.9(   93945)
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0582 D (AVE)   2.1482 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0582 D (AVE)   2.1482 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.0582 D (AVE)   2.1482 D ==
==rms of dipole :  0.746E-05 D Dipole : (MAX)   3.0582 D (AVE)   2.1482 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.0582 D (AVE)   2.1482 D ==
==rms of dipole :  0.396E-06 D Dipole : (MAX)   3.0582 D (AVE)   2.1482 D ==
== Upol   2.3329 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  121  673 0.2842( 0.27 0.27 0.31)   -22.86-1185.14  7.63 -1175.18 0.86834 29'18
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0584 D (AVE)   2.1485 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0584 D (AVE)   2.1485 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.0584 D (AVE)   2.1485 D ==
==rms of dipole :  0.754E-05 D Dipole : (MAX)   3.0584 D (AVE)   2.1485 D ==
==rms of dipole :  0.172E-05 D Dipole : (MAX)   3.0584 D (AVE)   2.1485 D ==
==rms of dipole :  0.403E-06 D Dipole : (MAX)   3.0584 D (AVE)   2.1485 D ==
== Upol   2.3330 kJ/mol ==
  122  673 0.2805( 0.27 0.27 0.30)   -22.86-1185.14  7.63 -1175.19 0.86837 29'19
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.0580 D (AVE)   2.1488 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.0580 D (AVE)   2.1488 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.0580 D (AVE)   2.1488 D ==
==rms of dipole :  0.741E-05 D Dipole : (MAX)   3.0580 D (AVE)   2.1488 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.0580 D (AVE)   2.1488 D ==
==rms of dipole :  0.393E-06 D Dipole : (MAX)   3.0580 D (AVE)   2.1488 D ==
== Upol   2.3331 kJ/mol ==
  123  673 0.2768( 0.26 0.27 0.30)   -22.87-1185.14  7.63 -1175.19 0.86840 29'20
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.0570 D (AVE)   2.1490 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.0570 D (AVE)   2.1490 D ==
==rms of dipole :  0.396E-04 D Dipole : (MAX)   3.0570 D (AVE)   2.1490 D ==
==rms of dipole :  0.702E-05 D Dipole : (MAX)   3.0570 D (AVE)   2.1490 D ==
==rms of dipole :  0.156E-05 D Dipole : (MAX)   3.0570 D (AVE)   2.1490 D ==
==rms of dipole :  0.357E-06 D Dipole : (MAX)   3.0570 D (AVE)   2.1490 D ==
== Upol   2.3332 kJ/mol ==
  124  673 0.2737( 0.26 0.27 0.29)   -22.88-1185.14  7.63 -1175.20 0.86843 29'20
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.0555 D (AVE)   2.1493 D ==
==rms of dipole :  0.277E-03 D Dipole : (MAX)   3.0555 D (AVE)   2.1493 D ==
==rms of dipole :  0.388E-04 D Dipole : (MAX)   3.0555 D (AVE)   2.1493 D ==
==rms of dipole :  0.694E-05 D Dipole : (MAX)   3.0555 D (AVE)   2.1493 D ==
==rms of dipole :  0.154E-05 D Dipole : (MAX)   3.0555 D (AVE)   2.1493 D ==
==rms of dipole :  0.354E-06 D Dipole : (MAX)   3.0555 D (AVE)   2.1493 D ==
== Upol   2.3333 kJ/mol ==
  125  673 0.2716( 0.26 0.27 0.29)   -22.88-1185.14  7.63 -1175.20 0.86846 29'21
      Msd:   0.015(O)   0.139(H)   0.000(L)   0.000( )   0.000( )    94.0(   93890)
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.0533 D (AVE)   2.1497 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0533 D (AVE)   2.1497 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.0533 D (AVE)   2.1497 D ==
==rms of dipole :  0.726E-05 D Dipole : (MAX)   3.0533 D (AVE)   2.1497 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0533 D (AVE)   2.1497 D ==
==rms of dipole :  0.382E-06 D Dipole : (MAX)   3.0533 D (AVE)   2.1497 D ==
== Upol   2.3334 kJ/mol ==
  126  673 0.2709( 0.25 0.27 0.29)   -22.89-1185.15  7.63 -1175.21 0.86848 29'21
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.0506 D (AVE)   2.1500 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.0506 D (AVE)   2.1500 D ==
==rms of dipole :  0.407E-04 D Dipole : (MAX)   3.0506 D (AVE)   2.1500 D ==
==rms of dipole :  0.735E-05 D Dipole : (MAX)   3.0506 D (AVE)   2.1500 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.0506 D (AVE)   2.1500 D ==
==rms of dipole :  0.386E-06 D Dipole : (MAX)   3.0506 D (AVE)   2.1500 D ==
== Upol   2.3335 kJ/mol ==
  127  673 0.2717( 0.26 0.27 0.29)   -22.90-1185.15  7.64 -1175.22 0.86851 29'22
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.0473 D (AVE)   2.1503 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0473 D (AVE)   2.1503 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.0473 D (AVE)   2.1503 D ==
==rms of dipole :  0.722E-05 D Dipole : (MAX)   3.0473 D (AVE)   2.1503 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.0473 D (AVE)   2.1503 D ==
==rms of dipole :  0.377E-06 D Dipole : (MAX)   3.0473 D (AVE)   2.1503 D ==
== Upol   2.3337 kJ/mol ==
  128  673 0.2738( 0.26 0.27 0.29)   -22.90-1185.16  7.64 -1175.22 0.86854 29'22
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.0434 D (AVE)   2.1506 D ==
==rms of dipole :  0.278E-03 D Dipole : (MAX)   3.0434 D (AVE)   2.1506 D ==
==rms of dipole :  0.401E-04 D Dipole : (MAX)   3.0434 D (AVE)   2.1506 D ==
==rms of dipole :  0.725E-05 D Dipole : (MAX)   3.0434 D (AVE)   2.1506 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.0434 D (AVE)   2.1506 D ==
==rms of dipole :  0.384E-06 D Dipole : (MAX)   3.0434 D (AVE)   2.1506 D ==
== Upol   2.3339 kJ/mol ==
  129  673 0.2767( 0.26 0.28 0.29)   -22.91-1185.16  7.64 -1175.23 0.86857 29'23
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.0390 D (AVE)   2.1510 D ==
==rms of dipole :  0.279E-03 D Dipole : (MAX)   3.0389 D (AVE)   2.1510 D ==
==rms of dipole :  0.398E-04 D Dipole : (MAX)   3.0389 D (AVE)   2.1510 D ==
==rms of dipole :  0.723E-05 D Dipole : (MAX)   3.0389 D (AVE)   2.1510 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.0389 D (AVE)   2.1510 D ==
==rms of dipole :  0.384E-06 D Dipole : (MAX)   3.0389 D (AVE)   2.1510 D ==
== Upol   2.3342 kJ/mol ==
  130  673 0.2798( 0.27 0.28 0.29)   -22.92-1185.17  7.64 -1175.24 0.86861 29'24
      Msd:   0.016(O)   0.147(H)   0.000(L)   0.000( )   0.000( )    94.0(   93787)
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.0438 D (AVE)   2.1513 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.0438 D (AVE)   2.1513 D ==
==rms of dipole :  0.395E-04 D Dipole : (MAX)   3.0438 D (AVE)   2.1513 D ==
==rms of dipole :  0.698E-05 D Dipole : (MAX)   3.0438 D (AVE)   2.1513 D ==
==rms of dipole :  0.155E-05 D Dipole : (MAX)   3.0438 D (AVE)   2.1513 D ==
==rms of dipole :  0.360E-06 D Dipole : (MAX)   3.0438 D (AVE)   2.1513 D ==
== Upol   2.3345 kJ/mol ==
  131  673 0.2830( 0.28 0.28 0.29)   -22.93-1185.17  7.65 -1175.25 0.86865 29'24
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.0544 D (AVE)   2.1516 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.0544 D (AVE)   2.1516 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.0544 D (AVE)   2.1516 D ==
==rms of dipole :  0.725E-05 D Dipole : (MAX)   3.0544 D (AVE)   2.1516 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.0544 D (AVE)   2.1516 D ==
==rms of dipole :  0.375E-06 D Dipole : (MAX)   3.0544 D (AVE)   2.1516 D ==
== Upol   2.3349 kJ/mol ==
  132  673 0.2859( 0.28 0.28 0.29)   -22.93-1185.18  7.65 -1175.26 0.86869 29'25
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.0648 D (AVE)   2.1520 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.0648 D (AVE)   2.1520 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.0648 D (AVE)   2.1520 D ==
==rms of dipole :  0.734E-05 D Dipole : (MAX)   3.0648 D (AVE)   2.1520 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0648 D (AVE)   2.1520 D ==
==rms of dipole :  0.377E-06 D Dipole : (MAX)   3.0648 D (AVE)   2.1520 D ==
== Upol   2.3353 kJ/mol ==
  133  673 0.2882( 0.29 0.29 0.29)   -22.94-1185.18  7.66 -1175.27 0.86873 29'25
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.0750 D (AVE)   2.1523 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.0750 D (AVE)   2.1523 D ==
==rms of dipole :  0.422E-04 D Dipole : (MAX)   3.0750 D (AVE)   2.1523 D ==
==rms of dipole :  0.768E-05 D Dipole : (MAX)   3.0750 D (AVE)   2.1523 D ==
==rms of dipole :  0.173E-05 D Dipole : (MAX)   3.0750 D (AVE)   2.1523 D ==
==rms of dipole :  0.401E-06 D Dipole : (MAX)   3.0750 D (AVE)   2.1523 D ==
== Upol   2.3358 kJ/mol ==
  134  673 0.2900( 0.29 0.29 0.29)   -22.95-1185.19  7.66 -1175.28 0.86878 29'26
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.0849 D (AVE)   2.1527 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.0849 D (AVE)   2.1527 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.0849 D (AVE)   2.1527 D ==
==rms of dipole :  0.746E-05 D Dipole : (MAX)   3.0849 D (AVE)   2.1527 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.0849 D (AVE)   2.1527 D ==
==rms of dipole :  0.398E-06 D Dipole : (MAX)   3.0849 D (AVE)   2.1527 D ==
== Upol   2.3362 kJ/mol ==
  135  673 0.2913( 0.30 0.29 0.29)   -22.96-1185.19  7.66 -1175.29 0.86882 29'27
      Msd:   0.017(O)   0.156(H)   0.000(L)   0.000( )   0.000( )    93.9(   93761)
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.0946 D (AVE)   2.1531 D ==
==rms of dipole :  0.279E-03 D Dipole : (MAX)   3.0946 D (AVE)   2.1531 D ==
==rms of dipole :  0.397E-04 D Dipole : (MAX)   3.0946 D (AVE)   2.1531 D ==
==rms of dipole :  0.714E-05 D Dipole : (MAX)   3.0946 D (AVE)   2.1531 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.0946 D (AVE)   2.1531 D ==
==rms of dipole :  0.370E-06 D Dipole : (MAX)   3.0946 D (AVE)   2.1531 D ==
== Upol   2.3368 kJ/mol ==
  136  673 0.2924( 0.30 0.29 0.28)   -22.97-1185.19  7.67 -1175.30 0.86886 29'27
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.1041 D (AVE)   2.1534 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.1041 D (AVE)   2.1534 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.1041 D (AVE)   2.1534 D ==
==rms of dipole :  0.719E-05 D Dipole : (MAX)   3.1041 D (AVE)   2.1534 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.1041 D (AVE)   2.1534 D ==
==rms of dipole :  0.370E-06 D Dipole : (MAX)   3.1041 D (AVE)   2.1534 D ==
== Upol   2.3373 kJ/mol ==
  137  673 0.2932( 0.30 0.29 0.28)   -22.98-1185.19  7.67 -1175.31 0.86891 29'28
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.1133 D (AVE)   2.1538 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.1133 D (AVE)   2.1538 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.1133 D (AVE)   2.1538 D ==
==rms of dipole :  0.730E-05 D Dipole : (MAX)   3.1133 D (AVE)   2.1538 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.1133 D (AVE)   2.1538 D ==
==rms of dipole :  0.376E-06 D Dipole : (MAX)   3.1133 D (AVE)   2.1538 D ==
== Upol   2.3379 kJ/mol ==
  138  673 0.2939( 0.31 0.29 0.28)   -22.99-1185.20  7.68 -1175.31 0.86895 29'28
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.1221 D (AVE)   2.1542 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.1222 D (AVE)   2.1542 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.1222 D (AVE)   2.1542 D ==
==rms of dipole :  0.737E-05 D Dipole : (MAX)   3.1222 D (AVE)   2.1542 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.1222 D (AVE)   2.1542 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.1222 D (AVE)   2.1542 D ==
== Upol   2.3385 kJ/mol ==
  139  673 0.2949( 0.31 0.30 0.28)   -23.00-1185.20  7.69 -1175.32 0.86900 29'29
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.1308 D (AVE)   2.1546 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.1308 D (AVE)   2.1546 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.1308 D (AVE)   2.1546 D ==
==rms of dipole :  0.727E-05 D Dipole : (MAX)   3.1308 D (AVE)   2.1546 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.1308 D (AVE)   2.1546 D ==
==rms of dipole :  0.368E-06 D Dipole : (MAX)   3.1308 D (AVE)   2.1546 D ==
== Upol   2.3392 kJ/mol ==
  140  673 0.2961( 0.31 0.30 0.28)   -23.01-1185.20  7.69 -1175.33 0.86905 29'30
      Msd:   0.018(O)   0.165(H)   0.000(L)   0.000( )   0.000( )    94.0(   93792)
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.1391 D (AVE)   2.1550 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.1391 D (AVE)   2.1550 D ==
==rms of dipole :  0.400E-04 D Dipole : (MAX)   3.1391 D (AVE)   2.1550 D ==
==rms of dipole :  0.715E-05 D Dipole : (MAX)   3.1391 D (AVE)   2.1550 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.1391 D (AVE)   2.1550 D ==
==rms of dipole :  0.371E-06 D Dipole : (MAX)   3.1391 D (AVE)   2.1550 D ==
== Upol   2.3399 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  141  673 0.2976( 0.31 0.30 0.28)   -23.02-1185.20  7.70 -1175.33 0.86910 29'30
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.1472 D (AVE)   2.1553 D ==
==rms of dipole :  0.279E-03 D Dipole : (MAX)   3.1472 D (AVE)   2.1553 D ==
==rms of dipole :  0.397E-04 D Dipole : (MAX)   3.1472 D (AVE)   2.1553 D ==
==rms of dipole :  0.721E-05 D Dipole : (MAX)   3.1472 D (AVE)   2.1553 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.1472 D (AVE)   2.1553 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.1472 D (AVE)   2.1553 D ==
== Upol   2.3406 kJ/mol ==
  142  673 0.2992( 0.32 0.30 0.28)   -23.03-1185.20  7.71 -1175.33 0.86916 29'31
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.1549 D (AVE)   2.1557 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.1549 D (AVE)   2.1557 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.1549 D (AVE)   2.1557 D ==
==rms of dipole :  0.754E-05 D Dipole : (MAX)   3.1549 D (AVE)   2.1557 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.1549 D (AVE)   2.1557 D ==
==rms of dipole :  0.399E-06 D Dipole : (MAX)   3.1549 D (AVE)   2.1557 D ==
== Upol   2.3414 kJ/mol ==
  143  673 0.3011( 0.32 0.31 0.28)   -23.04-1185.19  7.71 -1175.34 0.86922 29'31
==rms of dipole :  0.849E-01 D Dipole : (MAX)   3.1623 D (AVE)   2.1561 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.1623 D (AVE)   2.1561 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.1623 D (AVE)   2.1561 D ==
==rms of dipole :  0.740E-05 D Dipole : (MAX)   3.1623 D (AVE)   2.1561 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.1623 D (AVE)   2.1561 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.1623 D (AVE)   2.1561 D ==
== Upol   2.3422 kJ/mol ==
  144  673 0.3033( 0.32 0.31 0.28)   -23.05-1185.19  7.72 -1175.34 0.86929 29'32
==rms of dipole :  0.849E-01 D Dipole : (MAX)   3.1695 D (AVE)   2.1565 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.1695 D (AVE)   2.1565 D ==
==rms of dipole :  0.400E-04 D Dipole : (MAX)   3.1695 D (AVE)   2.1565 D ==
==rms of dipole :  0.716E-05 D Dipole : (MAX)   3.1695 D (AVE)   2.1565 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.1695 D (AVE)   2.1565 D ==
==rms of dipole :  0.371E-06 D Dipole : (MAX)   3.1695 D (AVE)   2.1565 D ==
== Upol   2.3431 kJ/mol ==
  145  673 0.3053( 0.32 0.31 0.28)   -23.06-1185.19  7.73 -1175.35 0.86936 29'32
      Msd:   0.020(O)   0.174(H)   0.000(L)   0.000( )   0.000( )    94.0(   93704)
==rms of dipole :  0.849E-01 D Dipole : (MAX)   3.1763 D (AVE)   2.1569 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.1763 D (AVE)   2.1569 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.1763 D (AVE)   2.1569 D ==
==rms of dipole :  0.731E-05 D Dipole : (MAX)   3.1763 D (AVE)   2.1569 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.1763 D (AVE)   2.1569 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.1763 D (AVE)   2.1569 D ==
== Upol   2.3441 kJ/mol ==
  146  673 0.3072( 0.32 0.31 0.29)   -23.08-1185.19  7.73 -1175.35 0.86944 29'33
==rms of dipole :  0.849E-01 D Dipole : (MAX)   3.1827 D (AVE)   2.1573 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.1827 D (AVE)   2.1573 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.1827 D (AVE)   2.1573 D ==
==rms of dipole :  0.735E-05 D Dipole : (MAX)   3.1827 D (AVE)   2.1573 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.1827 D (AVE)   2.1573 D ==
==rms of dipole :  0.397E-06 D Dipole : (MAX)   3.1827 D (AVE)   2.1573 D ==
== Upol   2.3451 kJ/mol ==
  147  672 0.3091( 0.32 0.32 0.29)   -23.09-1185.18  7.74 -1175.35 0.86952 29'34
==rms of dipole :  0.850E-01 D Dipole : (MAX)   3.1889 D (AVE)   2.1577 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.1889 D (AVE)   2.1577 D ==
==rms of dipole :  0.428E-04 D Dipole : (MAX)   3.1889 D (AVE)   2.1577 D ==
==rms of dipole :  0.788E-05 D Dipole : (MAX)   3.1889 D (AVE)   2.1577 D ==
==rms of dipole :  0.182E-05 D Dipole : (MAX)   3.1889 D (AVE)   2.1577 D ==
==rms of dipole :  0.425E-06 D Dipole : (MAX)   3.1889 D (AVE)   2.1577 D ==
== Upol   2.3461 kJ/mol ==
  148  672 0.3104( 0.33 0.32 0.29)   -23.10-1185.18  7.75 -1175.35 0.86960 29'34
==rms of dipole :  0.850E-01 D Dipole : (MAX)   3.1947 D (AVE)   2.1581 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.1947 D (AVE)   2.1581 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.1947 D (AVE)   2.1581 D ==
==rms of dipole :  0.743E-05 D Dipole : (MAX)   3.1947 D (AVE)   2.1581 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.1947 D (AVE)   2.1581 D ==
==rms of dipole :  0.380E-06 D Dipole : (MAX)   3.1947 D (AVE)   2.1581 D ==
== Upol   2.3471 kJ/mol ==
  149  672 0.3111( 0.33 0.32 0.29)   -23.11-1185.17  7.76 -1175.35 0.86967 29'35
==rms of dipole :  0.850E-01 D Dipole : (MAX)   3.2002 D (AVE)   2.1585 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.2002 D (AVE)   2.1585 D ==
==rms of dipole :  0.407E-04 D Dipole : (MAX)   3.2002 D (AVE)   2.1585 D ==
==rms of dipole :  0.728E-05 D Dipole : (MAX)   3.2002 D (AVE)   2.1585 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.2002 D (AVE)   2.1585 D ==
==rms of dipole :  0.367E-06 D Dipole : (MAX)   3.2002 D (AVE)   2.1585 D ==
== Upol   2.3481 kJ/mol ==
  150  672 0.3117( 0.33 0.32 0.29)   -23.13-1185.17  7.77 -1175.35 0.86974 29'35
      Msd:   0.021(O)   0.184(H)   0.000(L)   0.000( )   0.000( )    94.0(   93849)
==rms of dipole :  0.851E-01 D Dipole : (MAX)   3.2053 D (AVE)   2.1589 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.2053 D (AVE)   2.1589 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.2053 D (AVE)   2.1589 D ==
==rms of dipole :  0.724E-05 D Dipole : (MAX)   3.2053 D (AVE)   2.1589 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.2053 D (AVE)   2.1589 D ==
==rms of dipole :  0.372E-06 D Dipole : (MAX)   3.2053 D (AVE)   2.1589 D ==
== Upol   2.3492 kJ/mol ==
  151  672 0.3121( 0.33 0.32 0.29)   -23.14-1185.16  7.77 -1175.35 0.86981 29'36
==rms of dipole :  0.851E-01 D Dipole : (MAX)   3.2101 D (AVE)   2.1593 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.2101 D (AVE)   2.1593 D ==
==rms of dipole :  0.419E-04 D Dipole : (MAX)   3.2101 D (AVE)   2.1593 D ==
==rms of dipole :  0.760E-05 D Dipole : (MAX)   3.2101 D (AVE)   2.1593 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.2101 D (AVE)   2.1593 D ==
==rms of dipole :  0.396E-06 D Dipole : (MAX)   3.2101 D (AVE)   2.1593 D ==
== Upol   2.3502 kJ/mol ==
  152  672 0.3124( 0.33 0.32 0.29)   -23.15-1185.15  7.78 -1175.35 0.86988 29'37
==rms of dipole :  0.851E-01 D Dipole : (MAX)   3.2145 D (AVE)   2.1597 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.2145 D (AVE)   2.1597 D ==
==rms of dipole :  0.418E-04 D Dipole : (MAX)   3.2145 D (AVE)   2.1597 D ==
==rms of dipole :  0.757E-05 D Dipole : (MAX)   3.2145 D (AVE)   2.1597 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.2145 D (AVE)   2.1597 D ==
==rms of dipole :  0.396E-06 D Dipole : (MAX)   3.2145 D (AVE)   2.1597 D ==
== Upol   2.3512 kJ/mol ==
  153  672 0.3132( 0.33 0.33 0.29)   -23.16-1185.14  7.79 -1175.35 0.86994 29'37
==rms of dipole :  0.851E-01 D Dipole : (MAX)   3.2186 D (AVE)   2.1601 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.2186 D (AVE)   2.1601 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.2186 D (AVE)   2.1601 D ==
==rms of dipole :  0.733E-05 D Dipole : (MAX)   3.2186 D (AVE)   2.1601 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.2186 D (AVE)   2.1601 D ==
==rms of dipole :  0.383E-06 D Dipole : (MAX)   3.2186 D (AVE)   2.1601 D ==
== Upol   2.3522 kJ/mol ==
  154  672 0.3145( 0.33 0.33 0.29)   -23.18-1185.14  7.80 -1175.34 0.86999 29'38
==rms of dipole :  0.852E-01 D Dipole : (MAX)   3.2223 D (AVE)   2.1605 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.2223 D (AVE)   2.1605 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.2223 D (AVE)   2.1605 D ==
==rms of dipole :  0.742E-05 D Dipole : (MAX)   3.2223 D (AVE)   2.1605 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.2223 D (AVE)   2.1605 D ==
==rms of dipole :  0.385E-06 D Dipole : (MAX)   3.2223 D (AVE)   2.1605 D ==
== Upol   2.3531 kJ/mol ==
  155  672 0.3165( 0.33 0.34 0.29)   -23.19-1185.13  7.81 -1175.34 0.87005 29'38
      Msd:   0.022(O)   0.194(H)   0.000(L)   0.000( )   0.000( )    94.0(   94080)
==rms of dipole :  0.852E-01 D Dipole : (MAX)   3.2256 D (AVE)   2.1609 D ==
==rms of dipole :  0.317E-03 D Dipole : (MAX)   3.2256 D (AVE)   2.1609 D ==
==rms of dipole :  0.461E-04 D Dipole : (MAX)   3.2256 D (AVE)   2.1609 D ==
==rms of dipole :  0.844E-05 D Dipole : (MAX)   3.2256 D (AVE)   2.1609 D ==
==rms of dipole :  0.186E-05 D Dipole : (MAX)   3.2256 D (AVE)   2.1609 D ==
==rms of dipole :  0.431E-06 D Dipole : (MAX)   3.2256 D (AVE)   2.1609 D ==
== Upol   2.3541 kJ/mol ==
  156  672 0.3193( 0.33 0.34 0.29)   -23.20-1185.12  7.81 -1175.34 0.87010 29'39
==rms of dipole :  0.852E-01 D Dipole : (MAX)   3.2286 D (AVE)   2.1613 D ==
==rms of dipole :  0.352E-03 D Dipole : (MAX)   3.2286 D (AVE)   2.1613 D ==
==rms of dipole :  0.533E-04 D Dipole : (MAX)   3.2286 D (AVE)   2.1613 D ==
==rms of dipole :  0.999E-05 D Dipole : (MAX)   3.2286 D (AVE)   2.1613 D ==
==rms of dipole :  0.223E-05 D Dipole : (MAX)   3.2286 D (AVE)   2.1613 D ==
==rms of dipole :  0.517E-06 D Dipole : (MAX)   3.2286 D (AVE)   2.1613 D ==
== Upol   2.3551 kJ/mol ==
  157  672 0.3226( 0.33 0.35 0.29)   -23.21-1185.12  7.82 -1175.33 0.87015 29'39
==rms of dipole :  0.853E-01 D Dipole : (MAX)   3.2312 D (AVE)   2.1617 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.2312 D (AVE)   2.1617 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.2312 D (AVE)   2.1617 D ==
==rms of dipole :  0.739E-05 D Dipole : (MAX)   3.2312 D (AVE)   2.1617 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.2312 D (AVE)   2.1617 D ==
==rms of dipole :  0.380E-06 D Dipole : (MAX)   3.2312 D (AVE)   2.1617 D ==
== Upol   2.3561 kJ/mol ==
  158  672 0.3259( 0.33 0.36 0.29)   -23.23-1185.11  7.83 -1175.33 0.87018 29'40
==rms of dipole :  0.853E-01 D Dipole : (MAX)   3.2334 D (AVE)   2.1621 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.2334 D (AVE)   2.1621 D ==
==rms of dipole :  0.405E-04 D Dipole : (MAX)   3.2334 D (AVE)   2.1621 D ==
==rms of dipole :  0.732E-05 D Dipole : (MAX)   3.2334 D (AVE)   2.1621 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.2334 D (AVE)   2.1621 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.2334 D (AVE)   2.1621 D ==
== Upol   2.3570 kJ/mol ==
  159  672 0.3290( 0.33 0.36 0.30)   -23.24-1185.10  7.84 -1175.33 0.87021 29'41
==rms of dipole :  0.853E-01 D Dipole : (MAX)   3.2353 D (AVE)   2.1625 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.2353 D (AVE)   2.1625 D ==
==rms of dipole :  0.392E-04 D Dipole : (MAX)   3.2353 D (AVE)   2.1625 D ==
==rms of dipole :  0.710E-05 D Dipole : (MAX)   3.2353 D (AVE)   2.1625 D ==
==rms of dipole :  0.156E-05 D Dipole : (MAX)   3.2353 D (AVE)   2.1625 D ==
==rms of dipole :  0.365E-06 D Dipole : (MAX)   3.2353 D (AVE)   2.1625 D ==
== Upol   2.3579 kJ/mol ==
  160  672 0.3315( 0.33 0.37 0.30)   -23.25-1185.10  7.85 -1175.33 0.87023 29'41
      Msd:   0.024(O)   0.205(H)   0.000(L)   0.000( )   0.000( )    94.0(   93895)
==rms of dipole :  0.853E-01 D Dipole : (MAX)   3.2368 D (AVE)   2.1629 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.2368 D (AVE)   2.1629 D ==
==rms of dipole :  0.396E-04 D Dipole : (MAX)   3.2368 D (AVE)   2.1629 D ==
==rms of dipole :  0.715E-05 D Dipole : (MAX)   3.2368 D (AVE)   2.1629 D ==
==rms of dipole :  0.157E-05 D Dipole : (MAX)   3.2368 D (AVE)   2.1629 D ==
==rms of dipole :  0.365E-06 D Dipole : (MAX)   3.2368 D (AVE)   2.1629 D ==
== Upol   2.3587 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  161  672 0.3332( 0.33 0.37 0.30)   -23.26-1185.09  7.85 -1175.32 0.87025 29'42
==rms of dipole :  0.854E-01 D Dipole : (MAX)   3.2379 D (AVE)   2.1633 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.2379 D (AVE)   2.1633 D ==
==rms of dipole :  0.398E-04 D Dipole : (MAX)   3.2379 D (AVE)   2.1633 D ==
==rms of dipole :  0.710E-05 D Dipole : (MAX)   3.2379 D (AVE)   2.1633 D ==
==rms of dipole :  0.157E-05 D Dipole : (MAX)   3.2379 D (AVE)   2.1633 D ==
==rms of dipole :  0.363E-06 D Dipole : (MAX)   3.2379 D (AVE)   2.1633 D ==
== Upol   2.3596 kJ/mol ==
  162  672 0.3347( 0.33 0.38 0.30)   -23.27-1185.08  7.86 -1175.32 0.87026 29'42
==rms of dipole :  0.854E-01 D Dipole : (MAX)   3.2386 D (AVE)   2.1637 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.2386 D (AVE)   2.1637 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.2386 D (AVE)   2.1637 D ==
==rms of dipole :  0.744E-05 D Dipole : (MAX)   3.2386 D (AVE)   2.1637 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.2386 D (AVE)   2.1637 D ==
==rms of dipole :  0.386E-06 D Dipole : (MAX)   3.2386 D (AVE)   2.1637 D ==
== Upol   2.3604 kJ/mol ==
  163  672 0.3357( 0.33 0.38 0.29)   -23.29-1185.07  7.87 -1175.32 0.87027 29'43
==rms of dipole :  0.854E-01 D Dipole : (MAX)   3.2389 D (AVE)   2.1641 D ==
==rms of dipole :  0.295E-03 D Dipole : (MAX)   3.2389 D (AVE)   2.1641 D ==
==rms of dipole :  0.430E-04 D Dipole : (MAX)   3.2389 D (AVE)   2.1641 D ==
==rms of dipole :  0.777E-05 D Dipole : (MAX)   3.2389 D (AVE)   2.1641 D ==
==rms of dipole :  0.175E-05 D Dipole : (MAX)   3.2389 D (AVE)   2.1641 D ==
==rms of dipole :  0.406E-06 D Dipole : (MAX)   3.2389 D (AVE)   2.1641 D ==
== Upol   2.3613 kJ/mol ==
  164  672 0.3365( 0.33 0.38 0.29)   -23.30-1185.07  7.88 -1175.32 0.87028 29'44
==rms of dipole :  0.854E-01 D Dipole : (MAX)   3.2388 D (AVE)   2.1646 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.2388 D (AVE)   2.1646 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.2388 D (AVE)   2.1646 D ==
==rms of dipole :  0.749E-05 D Dipole : (MAX)   3.2388 D (AVE)   2.1646 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.2388 D (AVE)   2.1646 D ==
==rms of dipole :  0.388E-06 D Dipole : (MAX)   3.2388 D (AVE)   2.1646 D ==
== Upol   2.3621 kJ/mol ==
  165  672 0.3372( 0.34 0.39 0.29)   -23.31-1185.06  7.88 -1175.31 0.87029 29'44
      Msd:   0.025(O)   0.216(H)   0.000(L)   0.000( )   0.000( )    94.0(   93993)
==rms of dipole :  0.854E-01 D Dipole : (MAX)   3.2383 D (AVE)   2.1650 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.2383 D (AVE)   2.1650 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.2383 D (AVE)   2.1650 D ==
==rms of dipole :  0.729E-05 D Dipole : (MAX)   3.2383 D (AVE)   2.1650 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.2383 D (AVE)   2.1650 D ==
==rms of dipole :  0.380E-06 D Dipole : (MAX)   3.2383 D (AVE)   2.1650 D ==
== Upol   2.3629 kJ/mol ==
  166  672 0.3381( 0.34 0.39 0.29)   -23.32-1185.05  7.89 -1175.31 0.87029 29'45
==rms of dipole :  0.855E-01 D Dipole : (MAX)   3.2374 D (AVE)   2.1654 D ==
==rms of dipole :  0.295E-03 D Dipole : (MAX)   3.2374 D (AVE)   2.1654 D ==
==rms of dipole :  0.429E-04 D Dipole : (MAX)   3.2374 D (AVE)   2.1654 D ==
==rms of dipole :  0.767E-05 D Dipole : (MAX)   3.2374 D (AVE)   2.1654 D ==
==rms of dipole :  0.172E-05 D Dipole : (MAX)   3.2374 D (AVE)   2.1654 D ==
==rms of dipole :  0.395E-06 D Dipole : (MAX)   3.2374 D (AVE)   2.1654 D ==
== Upol   2.3636 kJ/mol ==
  167  672 0.3390( 0.35 0.39 0.28)   -23.33-1185.04  7.90 -1175.31 0.87029 29'45
==rms of dipole :  0.855E-01 D Dipole : (MAX)   3.2361 D (AVE)   2.1657 D ==
==rms of dipole :  0.302E-03 D Dipole : (MAX)   3.2361 D (AVE)   2.1657 D ==
==rms of dipole :  0.439E-04 D Dipole : (MAX)   3.2361 D (AVE)   2.1657 D ==
==rms of dipole :  0.790E-05 D Dipole : (MAX)   3.2361 D (AVE)   2.1657 D ==
==rms of dipole :  0.177E-05 D Dipole : (MAX)   3.2361 D (AVE)   2.1657 D ==
==rms of dipole :  0.407E-06 D Dipole : (MAX)   3.2361 D (AVE)   2.1657 D ==
== Upol   2.3644 kJ/mol ==
  168  672 0.3401( 0.35 0.39 0.28)   -23.35-1185.03  7.90 -1175.30 0.87029 29'46
==rms of dipole :  0.855E-01 D Dipole : (MAX)   3.2344 D (AVE)   2.1661 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.2344 D (AVE)   2.1661 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.2344 D (AVE)   2.1661 D ==
==rms of dipole :  0.731E-05 D Dipole : (MAX)   3.2344 D (AVE)   2.1661 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.2344 D (AVE)   2.1661 D ==
==rms of dipole :  0.373E-06 D Dipole : (MAX)   3.2344 D (AVE)   2.1661 D ==
== Upol   2.3652 kJ/mol ==
  169  672 0.3414( 0.35 0.39 0.28)   -23.36-1185.03  7.91 -1175.30 0.87029 29'46
==rms of dipole :  0.856E-01 D Dipole : (MAX)   3.2323 D (AVE)   2.1665 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.2323 D (AVE)   2.1665 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.2323 D (AVE)   2.1665 D ==
==rms of dipole :  0.731E-05 D Dipole : (MAX)   3.2323 D (AVE)   2.1665 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.2323 D (AVE)   2.1665 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.2323 D (AVE)   2.1665 D ==
== Upol   2.3659 kJ/mol ==
  170  672 0.3428( 0.36 0.40 0.28)   -23.37-1185.02  7.92 -1175.30 0.87029 29'47
      Msd:   0.027(O)   0.228(H)   0.000(L)   0.000( )   0.000( )    94.0(   93873)
==rms of dipole :  0.856E-01 D Dipole : (MAX)   3.2298 D (AVE)   2.1669 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.2298 D (AVE)   2.1669 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.2298 D (AVE)   2.1669 D ==
==rms of dipole :  0.761E-05 D Dipole : (MAX)   3.2298 D (AVE)   2.1669 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.2298 D (AVE)   2.1669 D ==
==rms of dipole :  0.402E-06 D Dipole : (MAX)   3.2298 D (AVE)   2.1669 D ==
== Upol   2.3666 kJ/mol ==
  171  672 0.3444( 0.36 0.40 0.28)   -23.38-1185.01  7.92 -1175.30 0.87028 29'48
==rms of dipole :  0.856E-01 D Dipole : (MAX)   3.2269 D (AVE)   2.1673 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.2269 D (AVE)   2.1673 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.2269 D (AVE)   2.1673 D ==
==rms of dipole :  0.738E-05 D Dipole : (MAX)   3.2269 D (AVE)   2.1673 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.2269 D (AVE)   2.1673 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.2269 D (AVE)   2.1673 D ==
== Upol   2.3673 kJ/mol ==
  172  672 0.3459( 0.36 0.40 0.28)   -23.39-1185.01  7.93 -1175.29 0.87028 29'48
==rms of dipole :  0.857E-01 D Dipole : (MAX)   3.2252 D (AVE)   2.1677 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.2252 D (AVE)   2.1677 D ==
==rms of dipole :  0.401E-04 D Dipole : (MAX)   3.2252 D (AVE)   2.1677 D ==
==rms of dipole :  0.723E-05 D Dipole : (MAX)   3.2252 D (AVE)   2.1677 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.2252 D (AVE)   2.1677 D ==
==rms of dipole :  0.374E-06 D Dipole : (MAX)   3.2252 D (AVE)   2.1677 D ==
== Upol   2.3680 kJ/mol ==
  173  672 0.3474( 0.36 0.40 0.28)   -23.40-1185.00  7.94 -1175.29 0.87027 29'49
==rms of dipole :  0.857E-01 D Dipole : (MAX)   3.2229 D (AVE)   2.1680 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.2229 D (AVE)   2.1680 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.2229 D (AVE)   2.1680 D ==
==rms of dipole :  0.753E-05 D Dipole : (MAX)   3.2229 D (AVE)   2.1680 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.2229 D (AVE)   2.1680 D ==
==rms of dipole :  0.390E-06 D Dipole : (MAX)   3.2229 D (AVE)   2.1680 D ==
== Upol   2.3686 kJ/mol ==
  174  672 0.3486( 0.36 0.41 0.28)   -23.41-1185.00  7.94 -1175.29 0.87027 29'49
==rms of dipole :  0.857E-01 D Dipole : (MAX)   3.2194 D (AVE)   2.1684 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.2194 D (AVE)   2.1684 D ==
==rms of dipole :  0.423E-04 D Dipole : (MAX)   3.2194 D (AVE)   2.1684 D ==
==rms of dipole :  0.760E-05 D Dipole : (MAX)   3.2194 D (AVE)   2.1684 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.2194 D (AVE)   2.1684 D ==
==rms of dipole :  0.390E-06 D Dipole : (MAX)   3.2194 D (AVE)   2.1684 D ==
== Upol   2.3693 kJ/mol ==
  175  672 0.3496( 0.36 0.41 0.28)   -23.43-1184.99  7.95 -1175.29 0.87026 29'50
      Msd:   0.028(O)   0.240(H)   0.000(L)   0.000( )   0.000( )    94.0(   93878)
==rms of dipole :  0.857E-01 D Dipole : (MAX)   3.2147 D (AVE)   2.1687 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.2147 D (AVE)   2.1687 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.2147 D (AVE)   2.1687 D ==
==rms of dipole :  0.740E-05 D Dipole : (MAX)   3.2147 D (AVE)   2.1687 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.2147 D (AVE)   2.1687 D ==
==rms of dipole :  0.380E-06 D Dipole : (MAX)   3.2147 D (AVE)   2.1687 D ==
== Upol   2.3699 kJ/mol ==
  176  672 0.3504( 0.36 0.41 0.28)   -23.44-1184.99  7.96 -1175.29 0.87025 29'51
==rms of dipole :  0.857E-01 D Dipole : (MAX)   3.2090 D (AVE)   2.1691 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.2090 D (AVE)   2.1691 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.2090 D (AVE)   2.1691 D ==
==rms of dipole :  0.748E-05 D Dipole : (MAX)   3.2090 D (AVE)   2.1691 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.2090 D (AVE)   2.1691 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.2090 D (AVE)   2.1691 D ==
== Upol   2.3705 kJ/mol ==
  177  672 0.3511( 0.36 0.42 0.28)   -23.45-1184.98  7.96 -1175.29 0.87025 29'51
==rms of dipole :  0.857E-01 D Dipole : (MAX)   3.2022 D (AVE)   2.1694 D ==
==rms of dipole :  0.294E-03 D Dipole : (MAX)   3.2022 D (AVE)   2.1694 D ==
==rms of dipole :  0.421E-04 D Dipole : (MAX)   3.2022 D (AVE)   2.1694 D ==
==rms of dipole :  0.753E-05 D Dipole : (MAX)   3.2022 D (AVE)   2.1694 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.2022 D (AVE)   2.1694 D ==
==rms of dipole :  0.386E-06 D Dipole : (MAX)   3.2022 D (AVE)   2.1694 D ==
== Upol   2.3711 kJ/mol ==
  178  672 0.3519( 0.36 0.42 0.28)   -23.46-1184.98  7.97 -1175.29 0.87024 29'52
==rms of dipole :  0.858E-01 D Dipole : (MAX)   3.1950 D (AVE)   2.1698 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.1950 D (AVE)   2.1698 D ==
==rms of dipole :  0.405E-04 D Dipole : (MAX)   3.1950 D (AVE)   2.1698 D ==
==rms of dipole :  0.713E-05 D Dipole : (MAX)   3.1950 D (AVE)   2.1698 D ==
==rms of dipole :  0.156E-05 D Dipole : (MAX)   3.1950 D (AVE)   2.1698 D ==
==rms of dipole :  0.354E-06 D Dipole : (MAX)   3.1950 D (AVE)   2.1698 D ==
== Upol   2.3717 kJ/mol ==
  179  672 0.3527( 0.36 0.42 0.28)   -23.47-1184.97  7.97 -1175.29 0.87023 29'52
==rms of dipole :  0.857E-01 D Dipole : (MAX)   3.1889 D (AVE)   2.1701 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.1889 D (AVE)   2.1701 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.1889 D (AVE)   2.1701 D ==
==rms of dipole :  0.724E-05 D Dipole : (MAX)   3.1889 D (AVE)   2.1701 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.1889 D (AVE)   2.1701 D ==
==rms of dipole :  0.375E-06 D Dipole : (MAX)   3.1889 D (AVE)   2.1701 D ==
== Upol   2.3722 kJ/mol ==
  180  673 0.3536( 0.36 0.43 0.28)   -23.48-1184.97  7.98 -1175.29 0.87021 29'53
      Msd:   0.030(O)   0.252(H)   0.000(L)   0.000( )   0.000( )    94.0(   94027)
==rms of dipole :  0.858E-01 D Dipole : (MAX)   3.1823 D (AVE)   2.1704 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.1823 D (AVE)   2.1704 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.1823 D (AVE)   2.1704 D ==
==rms of dipole :  0.750E-05 D Dipole : (MAX)   3.1823 D (AVE)   2.1704 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.1823 D (AVE)   2.1704 D ==
==rms of dipole :  0.393E-06 D Dipole : (MAX)   3.1823 D (AVE)   2.1704 D ==
== Upol   2.3728 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  181  673 0.3545( 0.35 0.43 0.28)   -23.49-1184.96  7.99 -1175.29 0.87020 29'54
==rms of dipole :  0.857E-01 D Dipole : (MAX)   3.1753 D (AVE)   2.1707 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.1753 D (AVE)   2.1707 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.1753 D (AVE)   2.1707 D ==
==rms of dipole :  0.748E-05 D Dipole : (MAX)   3.1753 D (AVE)   2.1707 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.1753 D (AVE)   2.1707 D ==
==rms of dipole :  0.388E-06 D Dipole : (MAX)   3.1753 D (AVE)   2.1707 D ==
== Upol   2.3733 kJ/mol ==
  182  673 0.3557( 0.35 0.43 0.28)   -23.50-1184.96  7.99 -1175.29 0.87019 29'54
==rms of dipole :  0.857E-01 D Dipole : (MAX)   3.1679 D (AVE)   2.1710 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.1679 D (AVE)   2.1710 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.1679 D (AVE)   2.1710 D ==
==rms of dipole :  0.734E-05 D Dipole : (MAX)   3.1679 D (AVE)   2.1710 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.1679 D (AVE)   2.1710 D ==
==rms of dipole :  0.377E-06 D Dipole : (MAX)   3.1679 D (AVE)   2.1710 D ==
== Upol   2.3738 kJ/mol ==
  183  673 0.3567( 0.35 0.43 0.29)   -23.51-1184.96  8.00 -1175.29 0.87017 29'55
==rms of dipole :  0.857E-01 D Dipole : (MAX)   3.1602 D (AVE)   2.1713 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.1602 D (AVE)   2.1713 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.1602 D (AVE)   2.1713 D ==
==rms of dipole :  0.721E-05 D Dipole : (MAX)   3.1602 D (AVE)   2.1713 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.1602 D (AVE)   2.1713 D ==
==rms of dipole :  0.369E-06 D Dipole : (MAX)   3.1602 D (AVE)   2.1713 D ==
== Upol   2.3743 kJ/mol ==
  184  673 0.3578( 0.35 0.44 0.29)   -23.52-1184.96  8.00 -1175.29 0.87015 29'55
==rms of dipole :  0.857E-01 D Dipole : (MAX)   3.1520 D (AVE)   2.1716 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.1520 D (AVE)   2.1716 D ==
==rms of dipole :  0.401E-04 D Dipole : (MAX)   3.1520 D (AVE)   2.1716 D ==
==rms of dipole :  0.717E-05 D Dipole : (MAX)   3.1520 D (AVE)   2.1716 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.1520 D (AVE)   2.1716 D ==
==rms of dipole :  0.375E-06 D Dipole : (MAX)   3.1520 D (AVE)   2.1716 D ==
== Upol   2.3747 kJ/mol ==
  185  673 0.3588( 0.35 0.44 0.29)   -23.53-1184.96  8.01 -1175.29 0.87013 29'56
      Msd:   0.031(O)   0.264(H)   0.000(L)   0.000( )   0.000( )    94.1(   94158)
==rms of dipole :  0.857E-01 D Dipole : (MAX)   3.1435 D (AVE)   2.1719 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.1435 D (AVE)   2.1719 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.1435 D (AVE)   2.1719 D ==
==rms of dipole :  0.732E-05 D Dipole : (MAX)   3.1435 D (AVE)   2.1719 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.1435 D (AVE)   2.1719 D ==
==rms of dipole :  0.385E-06 D Dipole : (MAX)   3.1435 D (AVE)   2.1719 D ==
== Upol   2.3752 kJ/mol ==
  186  673 0.3597( 0.35 0.44 0.29)   -23.54-1184.96  8.01 -1175.30 0.87011 29'56
==rms of dipole :  0.857E-01 D Dipole : (MAX)   3.1345 D (AVE)   2.1722 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.1345 D (AVE)   2.1722 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.1345 D (AVE)   2.1722 D ==
==rms of dipole :  0.752E-05 D Dipole : (MAX)   3.1345 D (AVE)   2.1722 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.1345 D (AVE)   2.1722 D ==
==rms of dipole :  0.398E-06 D Dipole : (MAX)   3.1345 D (AVE)   2.1722 D ==
== Upol   2.3756 kJ/mol ==
  187  673 0.3606( 0.35 0.44 0.29)   -23.55-1184.96  8.02 -1175.30 0.87009 29'57
==rms of dipole :  0.856E-01 D Dipole : (MAX)   3.1298 D (AVE)   2.1725 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.1298 D (AVE)   2.1725 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.1298 D (AVE)   2.1725 D ==
==rms of dipole :  0.748E-05 D Dipole : (MAX)   3.1298 D (AVE)   2.1725 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.1298 D (AVE)   2.1725 D ==
==rms of dipole :  0.392E-06 D Dipole : (MAX)   3.1298 D (AVE)   2.1725 D ==
== Upol   2.3759 kJ/mol ==
  188  673 0.3613( 0.35 0.44 0.30)   -23.55-1184.96  8.02 -1175.30 0.87006 29'58
==rms of dipole :  0.856E-01 D Dipole : (MAX)   3.1315 D (AVE)   2.1727 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.1315 D (AVE)   2.1727 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.1315 D (AVE)   2.1727 D ==
==rms of dipole :  0.747E-05 D Dipole : (MAX)   3.1315 D (AVE)   2.1727 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.1315 D (AVE)   2.1727 D ==
==rms of dipole :  0.384E-06 D Dipole : (MAX)   3.1315 D (AVE)   2.1727 D ==
== Upol   2.3763 kJ/mol ==
  189  673 0.3620( 0.35 0.44 0.30)   -23.56-1184.96  8.03 -1175.31 0.87003 29'58
==rms of dipole :  0.855E-01 D Dipole : (MAX)   3.1325 D (AVE)   2.1730 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.1325 D (AVE)   2.1730 D ==
==rms of dipole :  0.418E-04 D Dipole : (MAX)   3.1325 D (AVE)   2.1730 D ==
==rms of dipole :  0.755E-05 D Dipole : (MAX)   3.1325 D (AVE)   2.1730 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.1325 D (AVE)   2.1730 D ==
==rms of dipole :  0.391E-06 D Dipole : (MAX)   3.1325 D (AVE)   2.1730 D ==
== Upol   2.3766 kJ/mol ==
  190  673 0.3624( 0.34 0.44 0.30)   -23.57-1184.96  8.03 -1175.31 0.87000 29'59
      Msd:   0.033(O)   0.277(H)   0.000(L)   0.000( )   0.000( )    94.1(   93886)
==rms of dipole :  0.855E-01 D Dipole : (MAX)   3.1329 D (AVE)   2.1732 D ==
==rms of dipole :  0.299E-03 D Dipole : (MAX)   3.1329 D (AVE)   2.1732 D ==
==rms of dipole :  0.434E-04 D Dipole : (MAX)   3.1329 D (AVE)   2.1732 D ==
==rms of dipole :  0.785E-05 D Dipole : (MAX)   3.1329 D (AVE)   2.1732 D ==
==rms of dipole :  0.175E-05 D Dipole : (MAX)   3.1329 D (AVE)   2.1732 D ==
==rms of dipole :  0.403E-06 D Dipole : (MAX)   3.1329 D (AVE)   2.1732 D ==
== Upol   2.3768 kJ/mol ==
  191  673 0.3625( 0.34 0.44 0.31)   -23.58-1184.96  8.03 -1175.32 0.86996 29'59
==rms of dipole :  0.854E-01 D Dipole : (MAX)   3.1326 D (AVE)   2.1735 D ==
==rms of dipole :  0.298E-03 D Dipole : (MAX)   3.1326 D (AVE)   2.1735 D ==
==rms of dipole :  0.425E-04 D Dipole : (MAX)   3.1326 D (AVE)   2.1735 D ==
==rms of dipole :  0.755E-05 D Dipole : (MAX)   3.1326 D (AVE)   2.1735 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.1326 D (AVE)   2.1735 D ==
==rms of dipole :  0.384E-06 D Dipole : (MAX)   3.1326 D (AVE)   2.1735 D ==
== Upol   2.3770 kJ/mol ==
  192  673 0.3621( 0.34 0.44 0.31)   -23.59-1184.97  8.04 -1175.32 0.86991 30' 0
==rms of dipole :  0.854E-01 D Dipole : (MAX)   3.1318 D (AVE)   2.1737 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.1318 D (AVE)   2.1737 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.1318 D (AVE)   2.1737 D ==
==rms of dipole :  0.736E-05 D Dipole : (MAX)   3.1318 D (AVE)   2.1737 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.1318 D (AVE)   2.1737 D ==
==rms of dipole :  0.373E-06 D Dipole : (MAX)   3.1318 D (AVE)   2.1737 D ==
== Upol   2.3772 kJ/mol ==
  193  673 0.3613( 0.34 0.43 0.31)   -23.59-1184.97  8.04 -1175.33 0.86986 30' 1
==rms of dipole :  0.853E-01 D Dipole : (MAX)   3.1303 D (AVE)   2.1739 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.1303 D (AVE)   2.1739 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.1303 D (AVE)   2.1739 D ==
==rms of dipole :  0.740E-05 D Dipole : (MAX)   3.1303 D (AVE)   2.1739 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.1303 D (AVE)   2.1739 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.1303 D (AVE)   2.1739 D ==
== Upol   2.3772 kJ/mol ==
  194  673 0.3598( 0.34 0.43 0.31)   -23.60-1184.97  8.04 -1175.33 0.86981 30' 1
==rms of dipole :  0.853E-01 D Dipole : (MAX)   3.1282 D (AVE)   2.1741 D ==
==rms of dipole :  0.301E-03 D Dipole : (MAX)   3.1282 D (AVE)   2.1741 D ==
==rms of dipole :  0.423E-04 D Dipole : (MAX)   3.1282 D (AVE)   2.1741 D ==
==rms of dipole :  0.759E-05 D Dipole : (MAX)   3.1282 D (AVE)   2.1741 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.1282 D (AVE)   2.1741 D ==
==rms of dipole :  0.380E-06 D Dipole : (MAX)   3.1282 D (AVE)   2.1741 D ==
== Upol   2.3773 kJ/mol ==
  195  673 0.3579( 0.34 0.42 0.31)   -23.61-1184.97  8.05 -1175.34 0.86977 30' 2
      Msd:   0.035(O)   0.289(H)   0.000(L)   0.000( )   0.000( )    94.1(   93830)
==rms of dipole :  0.852E-01 D Dipole : (MAX)   3.1254 D (AVE)   2.1743 D ==
==rms of dipole :  0.300E-03 D Dipole : (MAX)   3.1254 D (AVE)   2.1743 D ==
==rms of dipole :  0.429E-04 D Dipole : (MAX)   3.1254 D (AVE)   2.1743 D ==
==rms of dipole :  0.763E-05 D Dipole : (MAX)   3.1254 D (AVE)   2.1743 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.1254 D (AVE)   2.1743 D ==
==rms of dipole :  0.386E-06 D Dipole : (MAX)   3.1254 D (AVE)   2.1743 D ==
== Upol   2.3773 kJ/mol ==
  196  673 0.3559( 0.34 0.42 0.31)   -23.61-1184.98  8.05 -1175.34 0.86973 30' 2
==rms of dipole :  0.851E-01 D Dipole : (MAX)   3.1220 D (AVE)   2.1745 D ==
==rms of dipole :  0.306E-03 D Dipole : (MAX)   3.1220 D (AVE)   2.1745 D ==
==rms of dipole :  0.438E-04 D Dipole : (MAX)   3.1220 D (AVE)   2.1745 D ==
==rms of dipole :  0.781E-05 D Dipole : (MAX)   3.1220 D (AVE)   2.1745 D ==
==rms of dipole :  0.173E-05 D Dipole : (MAX)   3.1220 D (AVE)   2.1745 D ==
==rms of dipole :  0.398E-06 D Dipole : (MAX)   3.1220 D (AVE)   2.1745 D ==
== Upol   2.3773 kJ/mol ==
  197  673 0.3539( 0.34 0.41 0.31)   -23.62-1184.98  8.05 -1175.35 0.86970 30' 3
==rms of dipole :  0.851E-01 D Dipole : (MAX)   3.1179 D (AVE)   2.1747 D ==
==rms of dipole :  0.300E-03 D Dipole : (MAX)   3.1179 D (AVE)   2.1747 D ==
==rms of dipole :  0.424E-04 D Dipole : (MAX)   3.1179 D (AVE)   2.1747 D ==
==rms of dipole :  0.754E-05 D Dipole : (MAX)   3.1179 D (AVE)   2.1747 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.1179 D (AVE)   2.1747 D ==
==rms of dipole :  0.386E-06 D Dipole : (MAX)   3.1179 D (AVE)   2.1747 D ==
== Upol   2.3773 kJ/mol ==
  198  673 0.3522( 0.34 0.41 0.31)   -23.62-1184.98  8.06 -1175.36 0.86967 30' 3
==rms of dipole :  0.850E-01 D Dipole : (MAX)   3.1132 D (AVE)   2.1748 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.1132 D (AVE)   2.1748 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.1132 D (AVE)   2.1748 D ==
==rms of dipole :  0.724E-05 D Dipole : (MAX)   3.1132 D (AVE)   2.1748 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.1132 D (AVE)   2.1748 D ==
==rms of dipole :  0.362E-06 D Dipole : (MAX)   3.1132 D (AVE)   2.1748 D ==
== Upol   2.3773 kJ/mol ==
  199  673 0.3508( 0.34 0.41 0.31)   -23.63-1184.99  8.06 -1175.36 0.86965 30' 4
==rms of dipole :  0.849E-01 D Dipole : (MAX)   3.1078 D (AVE)   2.1749 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.1078 D (AVE)   2.1749 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.1078 D (AVE)   2.1749 D ==
==rms of dipole :  0.717E-05 D Dipole : (MAX)   3.1078 D (AVE)   2.1749 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.1078 D (AVE)   2.1749 D ==
==rms of dipole :  0.362E-06 D Dipole : (MAX)   3.1078 D (AVE)   2.1749 D ==
== Upol   2.3772 kJ/mol ==
  200  673 0.3499( 0.34 0.41 0.31)   -23.63-1184.99  8.06 -1175.37 0.86962 30' 5
      Msd:   0.036(O)   0.302(H)   0.000(L)   0.000( )   0.000( )    94.1(   94023)
--------------------------------------------------------------------------------
 Avr   673 0.3201( 0.32 0.34 0.30)   -23.16-1185.09  7.80 -1175.26 0.86927
 Std     0 0.0280( 0.03 0.06 0.02)     0.29    0.09  0.15     0.09 0.00097
--------------------------------------------------------------------------------
 Temperatures: O : 643 H : 688
--------------------------------------------------------------------------------
===============  Files were updated  =============  End=  1000  ===============
<<<=====  FIPC water model                                              ====>>>
==rms of dipole :  0.849E-01 D Dipole : (MAX)   3.1017 D (AVE)   2.1751 D ==
==rms of dipole :  0.298E-03 D Dipole : (MAX)   3.1017 D (AVE)   2.1751 D ==
==rms of dipole :  0.422E-04 D Dipole : (MAX)   3.1017 D (AVE)   2.1751 D ==
==rms of dipole :  0.757E-05 D Dipole : (MAX)   3.1017 D (AVE)   2.1751 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.1017 D (AVE)   2.1751 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.1017 D (AVE)   2.1751 D ==
== Upol   2.3771 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  201  673 0.3495( 0.34 0.40 0.31)   -23.64-1184.99  8.06 -1175.37 0.86960 30' 5
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.0951 D (AVE)   2.1752 D ==
==rms of dipole :  0.308E-03 D Dipole : (MAX)   3.0951 D (AVE)   2.1752 D ==
==rms of dipole :  0.443E-04 D Dipole : (MAX)   3.0951 D (AVE)   2.1752 D ==
==rms of dipole :  0.794E-05 D Dipole : (MAX)   3.0951 D (AVE)   2.1752 D ==
==rms of dipole :  0.177E-05 D Dipole : (MAX)   3.0951 D (AVE)   2.1752 D ==
==rms of dipole :  0.408E-06 D Dipole : (MAX)   3.0951 D (AVE)   2.1752 D ==
== Upol   2.3769 kJ/mol ==
  202  673 0.3496( 0.34 0.40 0.31)   -23.64-1185.00  8.07 -1175.38 0.86958 30' 6
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.0878 D (AVE)   2.1753 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.0878 D (AVE)   2.1753 D ==
==rms of dipole :  0.424E-04 D Dipole : (MAX)   3.0878 D (AVE)   2.1753 D ==
==rms of dipole :  0.758E-05 D Dipole : (MAX)   3.0878 D (AVE)   2.1753 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.0878 D (AVE)   2.1753 D ==
==rms of dipole :  0.390E-06 D Dipole : (MAX)   3.0878 D (AVE)   2.1753 D ==
== Upol   2.3767 kJ/mol ==
  203  673 0.3502( 0.34 0.40 0.31)   -23.65-1185.01  8.07 -1175.39 0.86955 30' 6
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.0799 D (AVE)   2.1754 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0799 D (AVE)   2.1754 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.0799 D (AVE)   2.1754 D ==
==rms of dipole :  0.747E-05 D Dipole : (MAX)   3.0799 D (AVE)   2.1754 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.0799 D (AVE)   2.1754 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.0799 D (AVE)   2.1754 D ==
== Upol   2.3763 kJ/mol ==
  204  673 0.3510( 0.34 0.40 0.32)   -23.65-1185.01  8.07 -1175.39 0.86952 30' 7
==rms of dipole :  0.848E-01 D Dipole : (MAX)   3.0713 D (AVE)   2.1754 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.0713 D (AVE)   2.1754 D ==
==rms of dipole :  0.427E-04 D Dipole : (MAX)   3.0713 D (AVE)   2.1754 D ==
==rms of dipole :  0.773E-05 D Dipole : (MAX)   3.0713 D (AVE)   2.1754 D ==
==rms of dipole :  0.174E-05 D Dipole : (MAX)   3.0713 D (AVE)   2.1754 D ==
==rms of dipole :  0.403E-06 D Dipole : (MAX)   3.0713 D (AVE)   2.1754 D ==
== Upol   2.3759 kJ/mol ==
  205  673 0.3520( 0.34 0.40 0.32)   -23.65-1185.02  8.07 -1175.40 0.86949 30' 8
      Msd:   0.038(O)   0.315(H)   0.000(L)   0.000( )   0.000( )    94.1(   94150)
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0749 D (AVE)   2.1755 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.0749 D (AVE)   2.1755 D ==
==rms of dipole :  0.427E-04 D Dipole : (MAX)   3.0749 D (AVE)   2.1755 D ==
==rms of dipole :  0.772E-05 D Dipole : (MAX)   3.0749 D (AVE)   2.1755 D ==
==rms of dipole :  0.173E-05 D Dipole : (MAX)   3.0749 D (AVE)   2.1755 D ==
==rms of dipole :  0.397E-06 D Dipole : (MAX)   3.0749 D (AVE)   2.1755 D ==
== Upol   2.3754 kJ/mol ==
  206  673 0.3527( 0.34 0.40 0.32)   -23.65-1185.03  8.07 -1175.41 0.86946 30' 8
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0801 D (AVE)   2.1755 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.0801 D (AVE)   2.1755 D ==
==rms of dipole :  0.419E-04 D Dipole : (MAX)   3.0801 D (AVE)   2.1755 D ==
==rms of dipole :  0.748E-05 D Dipole : (MAX)   3.0801 D (AVE)   2.1755 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.0801 D (AVE)   2.1755 D ==
==rms of dipole :  0.384E-06 D Dipole : (MAX)   3.0801 D (AVE)   2.1755 D ==
== Upol   2.3748 kJ/mol ==
  207  673 0.3532( 0.34 0.40 0.33)   -23.65-1185.03  8.07 -1175.42 0.86943 30' 9
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0849 D (AVE)   2.1756 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.0849 D (AVE)   2.1756 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.0849 D (AVE)   2.1756 D ==
==rms of dipole :  0.714E-05 D Dipole : (MAX)   3.0849 D (AVE)   2.1756 D ==
==rms of dipole :  0.158E-05 D Dipole : (MAX)   3.0849 D (AVE)   2.1756 D ==
==rms of dipole :  0.359E-06 D Dipole : (MAX)   3.0849 D (AVE)   2.1756 D ==
== Upol   2.3742 kJ/mol ==
  208  673 0.3530( 0.34 0.39 0.33)   -23.65-1185.04  8.08 -1175.42 0.86939 30' 9
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0893 D (AVE)   2.1756 D ==
==rms of dipole :  0.293E-03 D Dipole : (MAX)   3.0893 D (AVE)   2.1756 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.0893 D (AVE)   2.1756 D ==
==rms of dipole :  0.739E-05 D Dipole : (MAX)   3.0893 D (AVE)   2.1756 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.0893 D (AVE)   2.1756 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.0893 D (AVE)   2.1756 D ==
== Upol   2.3735 kJ/mol ==
  209  673 0.3522( 0.34 0.39 0.33)   -23.66-1185.05  8.08 -1175.43 0.86936 30'10
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0933 D (AVE)   2.1756 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.0933 D (AVE)   2.1756 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.0933 D (AVE)   2.1756 D ==
==rms of dipole :  0.749E-05 D Dipole : (MAX)   3.0933 D (AVE)   2.1756 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.0933 D (AVE)   2.1756 D ==
==rms of dipole :  0.391E-06 D Dipole : (MAX)   3.0933 D (AVE)   2.1756 D ==
== Upol   2.3727 kJ/mol ==
  210  673 0.3506( 0.34 0.38 0.33)   -23.66-1185.05  8.08 -1175.44 0.86934 30'11
      Msd:   0.040(O)   0.328(H)   0.000(L)   0.000( )   0.000( )    94.1(   93970)
==rms of dipole :  0.847E-01 D Dipole : (MAX)   3.0968 D (AVE)   2.1756 D ==
==rms of dipole :  0.293E-03 D Dipole : (MAX)   3.0968 D (AVE)   2.1756 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.0968 D (AVE)   2.1756 D ==
==rms of dipole :  0.747E-05 D Dipole : (MAX)   3.0968 D (AVE)   2.1756 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.0968 D (AVE)   2.1756 D ==
==rms of dipole :  0.395E-06 D Dipole : (MAX)   3.0968 D (AVE)   2.1756 D ==
== Upol   2.3719 kJ/mol ==
  211  673 0.3482( 0.34 0.38 0.33)   -23.65-1185.06  8.08 -1175.44 0.86932 30'11
==rms of dipole :  0.846E-01 D Dipole : (MAX)   3.1000 D (AVE)   2.1755 D ==
==rms of dipole :  0.298E-03 D Dipole : (MAX)   3.1000 D (AVE)   2.1755 D ==
==rms of dipole :  0.423E-04 D Dipole : (MAX)   3.1000 D (AVE)   2.1755 D ==
==rms of dipole :  0.754E-05 D Dipole : (MAX)   3.1000 D (AVE)   2.1755 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.1000 D (AVE)   2.1755 D ==
==rms of dipole :  0.392E-06 D Dipole : (MAX)   3.1000 D (AVE)   2.1755 D ==
== Upol   2.3711 kJ/mol ==
  212  673 0.3452( 0.34 0.37 0.32)   -23.65-1185.06  8.08 -1175.45 0.86930 30'12
==rms of dipole :  0.846E-01 D Dipole : (MAX)   3.1027 D (AVE)   2.1755 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.1027 D (AVE)   2.1755 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.1027 D (AVE)   2.1755 D ==
==rms of dipole :  0.717E-05 D Dipole : (MAX)   3.1027 D (AVE)   2.1755 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.1027 D (AVE)   2.1755 D ==
==rms of dipole :  0.358E-06 D Dipole : (MAX)   3.1027 D (AVE)   2.1755 D ==
== Upol   2.3703 kJ/mol ==
  213  673 0.3420( 0.34 0.36 0.32)   -23.65-1185.07  8.08 -1175.45 0.86930 30'12
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.1050 D (AVE)   2.1754 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1050 D (AVE)   2.1754 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.1050 D (AVE)   2.1754 D ==
==rms of dipole :  0.729E-05 D Dipole : (MAX)   3.1050 D (AVE)   2.1754 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.1050 D (AVE)   2.1754 D ==
==rms of dipole :  0.372E-06 D Dipole : (MAX)   3.1050 D (AVE)   2.1754 D ==
== Upol   2.3694 kJ/mol ==
  214  673 0.3395( 0.35 0.36 0.32)   -23.65-1185.07  8.08 -1175.46 0.86930 30'13
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.1069 D (AVE)   2.1753 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.1069 D (AVE)   2.1753 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.1069 D (AVE)   2.1753 D ==
==rms of dipole :  0.736E-05 D Dipole : (MAX)   3.1069 D (AVE)   2.1753 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.1069 D (AVE)   2.1753 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.1069 D (AVE)   2.1753 D ==
== Upol   2.3685 kJ/mol ==
  215  673 0.3384( 0.35 0.35 0.32)   -23.65-1185.08  8.08 -1175.46 0.86930 30'13
      Msd:   0.042(O)   0.340(H)   0.000(L)   0.000( )   0.000( )    94.1(   93941)
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.1084 D (AVE)   2.1752 D ==
==rms of dipole :  0.294E-03 D Dipole : (MAX)   3.1084 D (AVE)   2.1752 D ==
==rms of dipole :  0.429E-04 D Dipole : (MAX)   3.1084 D (AVE)   2.1752 D ==
==rms of dipole :  0.767E-05 D Dipole : (MAX)   3.1084 D (AVE)   2.1752 D ==
==rms of dipole :  0.176E-05 D Dipole : (MAX)   3.1084 D (AVE)   2.1752 D ==
==rms of dipole :  0.400E-06 D Dipole : (MAX)   3.1084 D (AVE)   2.1752 D ==
== Upol   2.3675 kJ/mol ==
  216  673 0.3392( 0.35 0.35 0.32)   -23.65-1185.08  8.08 -1175.46 0.86931 30'14
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.1095 D (AVE)   2.1751 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.1095 D (AVE)   2.1751 D ==
==rms of dipole :  0.426E-04 D Dipole : (MAX)   3.1095 D (AVE)   2.1751 D ==
==rms of dipole :  0.756E-05 D Dipole : (MAX)   3.1095 D (AVE)   2.1751 D ==
==rms of dipole :  0.172E-05 D Dipole : (MAX)   3.1095 D (AVE)   2.1751 D ==
==rms of dipole :  0.394E-06 D Dipole : (MAX)   3.1095 D (AVE)   2.1751 D ==
== Upol   2.3665 kJ/mol ==
  217  673 0.3416( 0.36 0.35 0.32)   -23.64-1185.09  8.07 -1175.47 0.86930 30'15
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.1101 D (AVE)   2.1750 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.1101 D (AVE)   2.1750 D ==
==rms of dipole :  0.424E-04 D Dipole : (MAX)   3.1101 D (AVE)   2.1750 D ==
==rms of dipole :  0.756E-05 D Dipole : (MAX)   3.1101 D (AVE)   2.1750 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.1101 D (AVE)   2.1750 D ==
==rms of dipole :  0.395E-06 D Dipole : (MAX)   3.1101 D (AVE)   2.1750 D ==
== Upol   2.3654 kJ/mol ==
  218  673 0.3450( 0.36 0.36 0.32)   -23.64-1185.10  8.07 -1175.47 0.86930 30'15
==rms of dipole :  0.845E-01 D Dipole : (MAX)   3.1104 D (AVE)   2.1748 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.1104 D (AVE)   2.1748 D ==
==rms of dipole :  0.419E-04 D Dipole : (MAX)   3.1104 D (AVE)   2.1748 D ==
==rms of dipole :  0.741E-05 D Dipole : (MAX)   3.1104 D (AVE)   2.1748 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.1104 D (AVE)   2.1748 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.1104 D (AVE)   2.1748 D ==
== Upol   2.3642 kJ/mol ==
  219  673 0.3484( 0.36 0.36 0.32)   -23.64-1185.11  8.07 -1175.48 0.86928 30'16
==rms of dipole :  0.844E-01 D Dipole : (MAX)   3.1104 D (AVE)   2.1747 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.1104 D (AVE)   2.1747 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.1104 D (AVE)   2.1747 D ==
==rms of dipole :  0.736E-05 D Dipole : (MAX)   3.1104 D (AVE)   2.1747 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.1104 D (AVE)   2.1747 D ==
==rms of dipole :  0.373E-06 D Dipole : (MAX)   3.1104 D (AVE)   2.1747 D ==
== Upol   2.3630 kJ/mol ==
  220  673 0.3512( 0.37 0.37 0.32)   -23.63-1185.12  8.07 -1175.49 0.86927 30'16
      Msd:   0.044(O)   0.353(H)   0.000(L)   0.000( )   0.000( )    94.1(   93888)
==rms of dipole :  0.844E-01 D Dipole : (MAX)   3.1099 D (AVE)   2.1745 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.1099 D (AVE)   2.1745 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.1099 D (AVE)   2.1745 D ==
==rms of dipole :  0.737E-05 D Dipole : (MAX)   3.1099 D (AVE)   2.1745 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.1099 D (AVE)   2.1745 D ==
==rms of dipole :  0.376E-06 D Dipole : (MAX)   3.1099 D (AVE)   2.1745 D ==
== Upol   2.3616 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  221  673 0.3532( 0.37 0.37 0.32)   -23.63-1185.13  8.07 -1175.49 0.86925 30'17
==rms of dipole :  0.844E-01 D Dipole : (MAX)   3.1091 D (AVE)   2.1743 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.1091 D (AVE)   2.1743 D ==
==rms of dipole :  0.420E-04 D Dipole : (MAX)   3.1091 D (AVE)   2.1743 D ==
==rms of dipole :  0.749E-05 D Dipole : (MAX)   3.1091 D (AVE)   2.1743 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.1091 D (AVE)   2.1743 D ==
==rms of dipole :  0.392E-06 D Dipole : (MAX)   3.1091 D (AVE)   2.1743 D ==
== Upol   2.3603 kJ/mol ==
  222  673 0.3548( 0.37 0.37 0.32)   -23.62-1185.14  8.06 -1175.50 0.86923 30'18
==rms of dipole :  0.843E-01 D Dipole : (MAX)   3.1079 D (AVE)   2.1741 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.1079 D (AVE)   2.1741 D ==
==rms of dipole :  0.424E-04 D Dipole : (MAX)   3.1079 D (AVE)   2.1741 D ==
==rms of dipole :  0.763E-05 D Dipole : (MAX)   3.1079 D (AVE)   2.1741 D ==
==rms of dipole :  0.173E-05 D Dipole : (MAX)   3.1079 D (AVE)   2.1741 D ==
==rms of dipole :  0.404E-06 D Dipole : (MAX)   3.1079 D (AVE)   2.1741 D ==
== Upol   2.3589 kJ/mol ==
  223  673 0.3560( 0.38 0.37 0.32)   -23.61-1185.15  8.06 -1175.51 0.86921 30'18
==rms of dipole :  0.843E-01 D Dipole : (MAX)   3.1064 D (AVE)   2.1739 D ==
==rms of dipole :  0.293E-03 D Dipole : (MAX)   3.1064 D (AVE)   2.1739 D ==
==rms of dipole :  0.426E-04 D Dipole : (MAX)   3.1064 D (AVE)   2.1739 D ==
==rms of dipole :  0.766E-05 D Dipole : (MAX)   3.1064 D (AVE)   2.1739 D ==
==rms of dipole :  0.173E-05 D Dipole : (MAX)   3.1064 D (AVE)   2.1739 D ==
==rms of dipole :  0.398E-06 D Dipole : (MAX)   3.1064 D (AVE)   2.1739 D ==
== Upol   2.3575 kJ/mol ==
  224  673 0.3574( 0.38 0.37 0.32)   -23.61-1185.15  8.06 -1175.51 0.86920 30'19
==rms of dipole :  0.843E-01 D Dipole : (MAX)   3.1046 D (AVE)   2.1737 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.1046 D (AVE)   2.1737 D ==
==rms of dipole :  0.418E-04 D Dipole : (MAX)   3.1046 D (AVE)   2.1737 D ==
==rms of dipole :  0.752E-05 D Dipole : (MAX)   3.1046 D (AVE)   2.1737 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.1046 D (AVE)   2.1737 D ==
==rms of dipole :  0.384E-06 D Dipole : (MAX)   3.1046 D (AVE)   2.1737 D ==
== Upol   2.3560 kJ/mol ==
  225  673 0.3590( 0.38 0.37 0.32)   -23.60-1185.16  8.05 -1175.52 0.86918 30'19
      Msd:   0.046(O)   0.365(H)   0.000(L)   0.000( )   0.000( )    94.1(   93917)
==rms of dipole :  0.843E-01 D Dipole : (MAX)   3.1024 D (AVE)   2.1735 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.1024 D (AVE)   2.1735 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.1024 D (AVE)   2.1735 D ==
==rms of dipole :  0.738E-05 D Dipole : (MAX)   3.1024 D (AVE)   2.1735 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.1024 D (AVE)   2.1735 D ==
==rms of dipole :  0.374E-06 D Dipole : (MAX)   3.1024 D (AVE)   2.1735 D ==
== Upol   2.3545 kJ/mol ==
  226  673 0.3607( 0.39 0.37 0.32)   -23.59-1185.17  8.05 -1175.52 0.86915 30'20
==rms of dipole :  0.842E-01 D Dipole : (MAX)   3.0999 D (AVE)   2.1733 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.0999 D (AVE)   2.1733 D ==
==rms of dipole :  0.418E-04 D Dipole : (MAX)   3.0999 D (AVE)   2.1733 D ==
==rms of dipole :  0.737E-05 D Dipole : (MAX)   3.0999 D (AVE)   2.1733 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.0999 D (AVE)   2.1733 D ==
==rms of dipole :  0.375E-06 D Dipole : (MAX)   3.0999 D (AVE)   2.1733 D ==
== Upol   2.3529 kJ/mol ==
  227  673 0.3623( 0.39 0.37 0.33)   -23.59-1185.17  8.05 -1175.52 0.86913 30'20
==rms of dipole :  0.842E-01 D Dipole : (MAX)   3.0971 D (AVE)   2.1730 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.0971 D (AVE)   2.1730 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.0971 D (AVE)   2.1730 D ==
==rms of dipole :  0.734E-05 D Dipole : (MAX)   3.0971 D (AVE)   2.1730 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0971 D (AVE)   2.1730 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.0971 D (AVE)   2.1730 D ==
== Upol   2.3513 kJ/mol ==
  228  673 0.3635( 0.39 0.37 0.33)   -23.58-1185.18  8.04 -1175.53 0.86910 30'21
==rms of dipole :  0.842E-01 D Dipole : (MAX)   3.0939 D (AVE)   2.1728 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.0939 D (AVE)   2.1728 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.0939 D (AVE)   2.1728 D ==
==rms of dipole :  0.734E-05 D Dipole : (MAX)   3.0939 D (AVE)   2.1728 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.0939 D (AVE)   2.1728 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.0939 D (AVE)   2.1728 D ==
== Upol   2.3497 kJ/mol ==
  229  673 0.3643( 0.39 0.37 0.33)   -23.57-1185.18  8.04 -1175.53 0.86907 30'22
==rms of dipole :  0.841E-01 D Dipole : (MAX)   3.0905 D (AVE)   2.1725 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.0905 D (AVE)   2.1725 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.0905 D (AVE)   2.1725 D ==
==rms of dipole :  0.732E-05 D Dipole : (MAX)   3.0905 D (AVE)   2.1725 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.0905 D (AVE)   2.1725 D ==
==rms of dipole :  0.373E-06 D Dipole : (MAX)   3.0905 D (AVE)   2.1725 D ==
== Upol   2.3480 kJ/mol ==
  230  673 0.3645( 0.39 0.37 0.34)   -23.56-1185.18  8.03 -1175.53 0.86903 30'22
      Msd:   0.047(O)   0.378(H)   0.000(L)   0.000( )   0.000( )    94.1(   93914)
==rms of dipole :  0.841E-01 D Dipole : (MAX)   3.0868 D (AVE)   2.1722 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.0868 D (AVE)   2.1722 D ==
==rms of dipole :  0.405E-04 D Dipole : (MAX)   3.0868 D (AVE)   2.1722 D ==
==rms of dipole :  0.711E-05 D Dipole : (MAX)   3.0868 D (AVE)   2.1722 D ==
==rms of dipole :  0.156E-05 D Dipole : (MAX)   3.0868 D (AVE)   2.1722 D ==
==rms of dipole :  0.358E-06 D Dipole : (MAX)   3.0868 D (AVE)   2.1722 D ==
== Upol   2.3463 kJ/mol ==
  231  673 0.3640( 0.39 0.37 0.34)   -23.55-1185.18  8.02 -1175.53 0.86899 30'23
==rms of dipole :  0.840E-01 D Dipole : (MAX)   3.0828 D (AVE)   2.1720 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.0828 D (AVE)   2.1720 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.0828 D (AVE)   2.1720 D ==
==rms of dipole :  0.723E-05 D Dipole : (MAX)   3.0828 D (AVE)   2.1720 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.0828 D (AVE)   2.1720 D ==
==rms of dipole :  0.368E-06 D Dipole : (MAX)   3.0828 D (AVE)   2.1720 D ==
== Upol   2.3446 kJ/mol ==
  232  673 0.3629( 0.39 0.37 0.34)   -23.54-1185.18  8.02 -1175.53 0.86896 30'23
==rms of dipole :  0.840E-01 D Dipole : (MAX)   3.0785 D (AVE)   2.1717 D ==
==rms of dipole :  0.302E-03 D Dipole : (MAX)   3.0785 D (AVE)   2.1717 D ==
==rms of dipole :  0.433E-04 D Dipole : (MAX)   3.0785 D (AVE)   2.1717 D ==
==rms of dipole :  0.787E-05 D Dipole : (MAX)   3.0785 D (AVE)   2.1717 D ==
==rms of dipole :  0.176E-05 D Dipole : (MAX)   3.0785 D (AVE)   2.1717 D ==
==rms of dipole :  0.406E-06 D Dipole : (MAX)   3.0785 D (AVE)   2.1717 D ==
== Upol   2.3428 kJ/mol ==
  233  672 0.3613( 0.39 0.36 0.33)   -23.53-1185.18  8.01 -1175.53 0.86892 30'24
==rms of dipole :  0.840E-01 D Dipole : (MAX)   3.0739 D (AVE)   2.1714 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.0739 D (AVE)   2.1714 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.0739 D (AVE)   2.1714 D ==
==rms of dipole :  0.746E-05 D Dipole : (MAX)   3.0739 D (AVE)   2.1714 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.0739 D (AVE)   2.1714 D ==
==rms of dipole :  0.392E-06 D Dipole : (MAX)   3.0739 D (AVE)   2.1714 D ==
== Upol   2.3411 kJ/mol ==
  234  672 0.3592( 0.38 0.36 0.33)   -23.52-1185.18  8.00 -1175.52 0.86888 30'25
==rms of dipole :  0.839E-01 D Dipole : (MAX)   3.0691 D (AVE)   2.1711 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.0691 D (AVE)   2.1711 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.0691 D (AVE)   2.1711 D ==
==rms of dipole :  0.734E-05 D Dipole : (MAX)   3.0691 D (AVE)   2.1711 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.0691 D (AVE)   2.1711 D ==
==rms of dipole :  0.380E-06 D Dipole : (MAX)   3.0691 D (AVE)   2.1711 D ==
== Upol   2.3393 kJ/mol ==
  235  672 0.3569( 0.38 0.36 0.33)   -23.51-1185.18  8.00 -1175.52 0.86885 30'25
      Msd:   0.049(O)   0.391(H)   0.000(L)   0.000( )   0.000( )    94.1(   93961)
==rms of dipole :  0.839E-01 D Dipole : (MAX)   3.0640 D (AVE)   2.1708 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.0640 D (AVE)   2.1708 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.0640 D (AVE)   2.1708 D ==
==rms of dipole :  0.739E-05 D Dipole : (MAX)   3.0640 D (AVE)   2.1708 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.0640 D (AVE)   2.1708 D ==
==rms of dipole :  0.383E-06 D Dipole : (MAX)   3.0640 D (AVE)   2.1708 D ==
== Upol   2.3375 kJ/mol ==
  236  672 0.3543( 0.38 0.36 0.32)   -23.50-1185.18  7.99 -1175.52 0.86882 30'26
==rms of dipole :  0.838E-01 D Dipole : (MAX)   3.0587 D (AVE)   2.1704 D ==
==rms of dipole :  0.294E-03 D Dipole : (MAX)   3.0587 D (AVE)   2.1704 D ==
==rms of dipole :  0.425E-04 D Dipole : (MAX)   3.0587 D (AVE)   2.1704 D ==
==rms of dipole :  0.757E-05 D Dipole : (MAX)   3.0587 D (AVE)   2.1704 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.0587 D (AVE)   2.1704 D ==
==rms of dipole :  0.388E-06 D Dipole : (MAX)   3.0587 D (AVE)   2.1704 D ==
== Upol   2.3357 kJ/mol ==
  237  672 0.3514( 0.38 0.36 0.32)   -23.49-1185.17  7.98 -1175.51 0.86880 30'26
==rms of dipole :  0.838E-01 D Dipole : (MAX)   3.0531 D (AVE)   2.1701 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.0531 D (AVE)   2.1701 D ==
==rms of dipole :  0.420E-04 D Dipole : (MAX)   3.0531 D (AVE)   2.1701 D ==
==rms of dipole :  0.750E-05 D Dipole : (MAX)   3.0531 D (AVE)   2.1701 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.0531 D (AVE)   2.1701 D ==
==rms of dipole :  0.385E-06 D Dipole : (MAX)   3.0531 D (AVE)   2.1701 D ==
== Upol   2.3339 kJ/mol ==
  238  672 0.3481( 0.37 0.36 0.32)   -23.48-1185.17  7.98 -1175.50 0.86878 30'27
==rms of dipole :  0.837E-01 D Dipole : (MAX)   3.0473 D (AVE)   2.1697 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.0473 D (AVE)   2.1697 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.0473 D (AVE)   2.1697 D ==
==rms of dipole :  0.729E-05 D Dipole : (MAX)   3.0473 D (AVE)   2.1697 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0473 D (AVE)   2.1697 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.0473 D (AVE)   2.1697 D ==
== Upol   2.3322 kJ/mol ==
  239  672 0.3446( 0.37 0.35 0.31)   -23.47-1185.16  7.97 -1175.50 0.86877 30'27
==rms of dipole :  0.837E-01 D Dipole : (MAX)   3.0413 D (AVE)   2.1694 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0413 D (AVE)   2.1694 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.0413 D (AVE)   2.1694 D ==
==rms of dipole :  0.727E-05 D Dipole : (MAX)   3.0413 D (AVE)   2.1694 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.0413 D (AVE)   2.1694 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.0413 D (AVE)   2.1694 D ==
== Upol   2.3304 kJ/mol ==
  240  672 0.3414( 0.37 0.35 0.31)   -23.46-1185.15  7.96 -1175.49 0.86877 30'28
      Msd:   0.051(O)   0.403(H)   0.000(L)   0.000( )   0.000( )    94.1(   94038)
==rms of dipole :  0.837E-01 D Dipole : (MAX)   3.0350 D (AVE)   2.1690 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.0350 D (AVE)   2.1690 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.0350 D (AVE)   2.1690 D ==
==rms of dipole :  0.747E-05 D Dipole : (MAX)   3.0350 D (AVE)   2.1690 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.0350 D (AVE)   2.1690 D ==
==rms of dipole :  0.390E-06 D Dipole : (MAX)   3.0350 D (AVE)   2.1690 D ==
== Upol   2.3287 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  241  672 0.3387( 0.36 0.34 0.31)   -23.45-1185.15  7.95 -1175.48 0.86877 30'29
==rms of dipole :  0.836E-01 D Dipole : (MAX)   3.0285 D (AVE)   2.1686 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.0285 D (AVE)   2.1686 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.0285 D (AVE)   2.1686 D ==
==rms of dipole :  0.742E-05 D Dipole : (MAX)   3.0285 D (AVE)   2.1686 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.0285 D (AVE)   2.1686 D ==
==rms of dipole :  0.380E-06 D Dipole : (MAX)   3.0285 D (AVE)   2.1686 D ==
== Upol   2.3269 kJ/mol ==
  242  672 0.3372( 0.36 0.34 0.31)   -23.44-1185.14  7.94 -1175.47 0.86878 30'29
==rms of dipole :  0.836E-01 D Dipole : (MAX)   3.0218 D (AVE)   2.1682 D ==
==rms of dipole :  0.294E-03 D Dipole : (MAX)   3.0218 D (AVE)   2.1682 D ==
==rms of dipole :  0.424E-04 D Dipole : (MAX)   3.0218 D (AVE)   2.1682 D ==
==rms of dipole :  0.760E-05 D Dipole : (MAX)   3.0218 D (AVE)   2.1682 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.0218 D (AVE)   2.1682 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.0218 D (AVE)   2.1682 D ==
== Upol   2.3252 kJ/mol ==
  243  672 0.3372( 0.36 0.33 0.31)   -23.43-1185.14  7.93 -1175.46 0.86878 30'30
==rms of dipole :  0.836E-01 D Dipole : (MAX)   3.0148 D (AVE)   2.1678 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.0148 D (AVE)   2.1678 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.0148 D (AVE)   2.1678 D ==
==rms of dipole :  0.731E-05 D Dipole : (MAX)   3.0148 D (AVE)   2.1678 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.0148 D (AVE)   2.1678 D ==
==rms of dipole :  0.373E-06 D Dipole : (MAX)   3.0148 D (AVE)   2.1678 D ==
== Upol   2.3235 kJ/mol ==
  244  672 0.3390( 0.37 0.33 0.32)   -23.42-1185.14  7.93 -1175.46 0.86879 30'30
==rms of dipole :  0.836E-01 D Dipole : (MAX)   3.0077 D (AVE)   2.1674 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.0077 D (AVE)   2.1674 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.0077 D (AVE)   2.1674 D ==
==rms of dipole :  0.725E-05 D Dipole : (MAX)   3.0077 D (AVE)   2.1674 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.0077 D (AVE)   2.1674 D ==
==rms of dipole :  0.371E-06 D Dipole : (MAX)   3.0077 D (AVE)   2.1674 D ==
== Upol   2.3217 kJ/mol ==
  245  672 0.3424( 0.37 0.33 0.32)   -23.41-1185.13  7.92 -1175.45 0.86878 30'31
      Msd:   0.053(O)   0.415(H)   0.000(L)   0.000( )   0.000( )    94.1(   94037)
==rms of dipole :  0.836E-01 D Dipole : (MAX)   3.0004 D (AVE)   2.1670 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.0004 D (AVE)   2.1670 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.0004 D (AVE)   2.1670 D ==
==rms of dipole :  0.740E-05 D Dipole : (MAX)   3.0004 D (AVE)   2.1670 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.0004 D (AVE)   2.1670 D ==
==rms of dipole :  0.386E-06 D Dipole : (MAX)   3.0004 D (AVE)   2.1670 D ==
== Upol   2.3199 kJ/mol ==
  246  672 0.3469( 0.38 0.33 0.33)   -23.39-1185.13  7.91 -1175.44 0.86877 30'32
==rms of dipole :  0.835E-01 D Dipole : (MAX)   2.9929 D (AVE)   2.1666 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   2.9929 D (AVE)   2.1666 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   2.9929 D (AVE)   2.1666 D ==
==rms of dipole :  0.745E-05 D Dipole : (MAX)   2.9929 D (AVE)   2.1666 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   2.9929 D (AVE)   2.1666 D ==
==rms of dipole :  0.394E-06 D Dipole : (MAX)   2.9929 D (AVE)   2.1666 D ==
== Upol   2.3180 kJ/mol ==
  247  672 0.3520( 0.38 0.34 0.34)   -23.38-1185.13  7.90 -1175.44 0.86874 30'32
==rms of dipole :  0.835E-01 D Dipole : (MAX)   2.9872 D (AVE)   2.1662 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   2.9872 D (AVE)   2.1662 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   2.9872 D (AVE)   2.1662 D ==
==rms of dipole :  0.742E-05 D Dipole : (MAX)   2.9872 D (AVE)   2.1662 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   2.9872 D (AVE)   2.1662 D ==
==rms of dipole :  0.391E-06 D Dipole : (MAX)   2.9872 D (AVE)   2.1662 D ==
== Upol   2.3161 kJ/mol ==
  248  672 0.3570( 0.39 0.34 0.34)   -23.37-1185.13  7.89 -1175.44 0.86870 30'33
==rms of dipole :  0.835E-01 D Dipole : (MAX)   2.9838 D (AVE)   2.1658 D ==
==rms of dipole :  0.315E-03 D Dipole : (MAX)   2.9838 D (AVE)   2.1658 D ==
==rms of dipole :  0.457E-04 D Dipole : (MAX)   2.9838 D (AVE)   2.1658 D ==
==rms of dipole :  0.836E-05 D Dipole : (MAX)   2.9838 D (AVE)   2.1658 D ==
==rms of dipole :  0.188E-05 D Dipole : (MAX)   2.9838 D (AVE)   2.1658 D ==
==rms of dipole :  0.437E-06 D Dipole : (MAX)   2.9838 D (AVE)   2.1658 D ==
== Upol   2.3142 kJ/mol ==
  249  672 0.3614( 0.39 0.35 0.35)   -23.36-1185.13  7.88 -1175.43 0.86866 30'33
==rms of dipole :  0.835E-01 D Dipole : (MAX)   2.9799 D (AVE)   2.1654 D ==
==rms of dipole :  0.312E-03 D Dipole : (MAX)   2.9799 D (AVE)   2.1654 D ==
==rms of dipole :  0.440E-04 D Dipole : (MAX)   2.9799 D (AVE)   2.1654 D ==
==rms of dipole :  0.797E-05 D Dipole : (MAX)   2.9799 D (AVE)   2.1654 D ==
==rms of dipole :  0.177E-05 D Dipole : (MAX)   2.9799 D (AVE)   2.1654 D ==
==rms of dipole :  0.413E-06 D Dipole : (MAX)   2.9799 D (AVE)   2.1654 D ==
== Upol   2.3122 kJ/mol ==
  250  672 0.3651( 0.39 0.35 0.35)   -23.34-1185.13  7.87 -1175.43 0.86862 30'34
      Msd:   0.056(O)   0.428(H)   0.000(L)   0.000( )   0.000( )    94.1(   93870)
==rms of dipole :  0.834E-01 D Dipole : (MAX)   2.9793 D (AVE)   2.1650 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   2.9793 D (AVE)   2.1650 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   2.9793 D (AVE)   2.1650 D ==
==rms of dipole :  0.726E-05 D Dipole : (MAX)   2.9793 D (AVE)   2.1650 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   2.9793 D (AVE)   2.1650 D ==
==rms of dipole :  0.376E-06 D Dipole : (MAX)   2.9793 D (AVE)   2.1650 D ==
== Upol   2.3103 kJ/mol ==
  251  672 0.3678( 0.40 0.35 0.36)   -23.33-1185.13  7.86 -1175.43 0.86858 30'35
==rms of dipole :  0.834E-01 D Dipole : (MAX)   2.9843 D (AVE)   2.1645 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   2.9843 D (AVE)   2.1645 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   2.9843 D (AVE)   2.1645 D ==
==rms of dipole :  0.741E-05 D Dipole : (MAX)   2.9843 D (AVE)   2.1645 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   2.9843 D (AVE)   2.1645 D ==
==rms of dipole :  0.392E-06 D Dipole : (MAX)   2.9843 D (AVE)   2.1645 D ==
== Upol   2.3084 kJ/mol ==
  252  672 0.3699( 0.40 0.35 0.36)   -23.32-1185.13  7.85 -1175.43 0.86855 30'35
==rms of dipole :  0.833E-01 D Dipole : (MAX)   2.9888 D (AVE)   2.1641 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   2.9888 D (AVE)   2.1641 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   2.9888 D (AVE)   2.1641 D ==
==rms of dipole :  0.765E-05 D Dipole : (MAX)   2.9888 D (AVE)   2.1641 D ==
==rms of dipole :  0.175E-05 D Dipole : (MAX)   2.9888 D (AVE)   2.1641 D ==
==rms of dipole :  0.413E-06 D Dipole : (MAX)   2.9888 D (AVE)   2.1641 D ==
== Upol   2.3065 kJ/mol ==
  253  672 0.3713( 0.40 0.35 0.36)   -23.31-1185.13  7.84 -1175.42 0.86851 30'36
==rms of dipole :  0.833E-01 D Dipole : (MAX)   2.9930 D (AVE)   2.1637 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   2.9929 D (AVE)   2.1637 D ==
==rms of dipole :  0.425E-04 D Dipole : (MAX)   2.9930 D (AVE)   2.1637 D ==
==rms of dipole :  0.770E-05 D Dipole : (MAX)   2.9930 D (AVE)   2.1637 D ==
==rms of dipole :  0.175E-05 D Dipole : (MAX)   2.9930 D (AVE)   2.1637 D ==
==rms of dipole :  0.409E-06 D Dipole : (MAX)   2.9930 D (AVE)   2.1637 D ==
== Upol   2.3046 kJ/mol ==
  254  672 0.3721( 0.40 0.35 0.37)   -23.29-1185.13  7.82 -1175.42 0.86848 30'36
==rms of dipole :  0.832E-01 D Dipole : (MAX)   2.9966 D (AVE)   2.1633 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   2.9966 D (AVE)   2.1633 D ==
==rms of dipole :  0.421E-04 D Dipole : (MAX)   2.9966 D (AVE)   2.1633 D ==
==rms of dipole :  0.751E-05 D Dipole : (MAX)   2.9966 D (AVE)   2.1633 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   2.9966 D (AVE)   2.1633 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   2.9966 D (AVE)   2.1633 D ==
== Upol   2.3028 kJ/mol ==
  255  672 0.3728( 0.40 0.35 0.37)   -23.28-1185.13  7.81 -1175.42 0.86845 30'37
      Msd:   0.058(O)   0.440(H)   0.000(L)   0.000( )   0.000( )    94.0(   93801)
==rms of dipole :  0.832E-01 D Dipole : (MAX)   2.9998 D (AVE)   2.1629 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   2.9998 D (AVE)   2.1629 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   2.9998 D (AVE)   2.1629 D ==
==rms of dipole :  0.721E-05 D Dipole : (MAX)   2.9998 D (AVE)   2.1629 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   2.9998 D (AVE)   2.1629 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   2.9998 D (AVE)   2.1629 D ==
== Upol   2.3010 kJ/mol ==
  256  672 0.3732( 0.40 0.35 0.37)   -23.27-1185.13  7.80 -1175.42 0.86841 30'37
==rms of dipole :  0.831E-01 D Dipole : (MAX)   3.0026 D (AVE)   2.1625 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0026 D (AVE)   2.1625 D ==
==rms of dipole :  0.397E-04 D Dipole : (MAX)   3.0026 D (AVE)   2.1625 D ==
==rms of dipole :  0.709E-05 D Dipole : (MAX)   3.0026 D (AVE)   2.1625 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.0026 D (AVE)   2.1625 D ==
==rms of dipole :  0.372E-06 D Dipole : (MAX)   3.0026 D (AVE)   2.1625 D ==
== Upol   2.2992 kJ/mol ==
  257  672 0.3737( 0.40 0.35 0.37)   -23.26-1185.13  7.79 -1175.41 0.86838 30'38
==rms of dipole :  0.831E-01 D Dipole : (MAX)   3.0049 D (AVE)   2.1620 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0049 D (AVE)   2.1620 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.0049 D (AVE)   2.1620 D ==
==rms of dipole :  0.724E-05 D Dipole : (MAX)   3.0049 D (AVE)   2.1620 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.0049 D (AVE)   2.1620 D ==
==rms of dipole :  0.384E-06 D Dipole : (MAX)   3.0049 D (AVE)   2.1620 D ==
== Upol   2.2975 kJ/mol ==
  258  673 0.3743( 0.40 0.35 0.38)   -23.25-1185.13  7.78 -1175.41 0.86835 30'39
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.0067 D (AVE)   2.1616 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.0067 D (AVE)   2.1616 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.0067 D (AVE)   2.1616 D ==
==rms of dipole :  0.752E-05 D Dipole : (MAX)   3.0067 D (AVE)   2.1616 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.0067 D (AVE)   2.1616 D ==
==rms of dipole :  0.402E-06 D Dipole : (MAX)   3.0067 D (AVE)   2.1616 D ==
== Upol   2.2958 kJ/mol ==
  259  673 0.3749( 0.40 0.34 0.38)   -23.24-1185.13  7.77 -1175.41 0.86832 30'39
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.0081 D (AVE)   2.1612 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0081 D (AVE)   2.1612 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.0081 D (AVE)   2.1612 D ==
==rms of dipole :  0.740E-05 D Dipole : (MAX)   3.0081 D (AVE)   2.1612 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.0081 D (AVE)   2.1612 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.0081 D (AVE)   2.1612 D ==
== Upol   2.2941 kJ/mol ==
  260  673 0.3754( 0.40 0.34 0.38)   -23.22-1185.13  7.76 -1175.41 0.86829 30'40
      Msd:   0.060(O)   0.453(H)   0.000(L)   0.000( )   0.000( )    94.0(   93722)
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.0090 D (AVE)   2.1608 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0090 D (AVE)   2.1608 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.0090 D (AVE)   2.1608 D ==
==rms of dipole :  0.744E-05 D Dipole : (MAX)   3.0090 D (AVE)   2.1608 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.0090 D (AVE)   2.1608 D ==
==rms of dipole :  0.388E-06 D Dipole : (MAX)   3.0090 D (AVE)   2.1608 D ==
== Upol   2.2925 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  261  673 0.3757( 0.40 0.34 0.38)   -23.21-1185.13  7.75 -1175.41 0.86825 30'40
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.0095 D (AVE)   2.1604 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0095 D (AVE)   2.1604 D ==
==rms of dipole :  0.407E-04 D Dipole : (MAX)   3.0095 D (AVE)   2.1604 D ==
==rms of dipole :  0.734E-05 D Dipole : (MAX)   3.0095 D (AVE)   2.1604 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.0095 D (AVE)   2.1604 D ==
==rms of dipole :  0.384E-06 D Dipole : (MAX)   3.0095 D (AVE)   2.1604 D ==
== Upol   2.2910 kJ/mol ==
  262  673 0.3759( 0.40 0.34 0.39)   -23.20-1185.13  7.74 -1175.41 0.86821 30'41
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.0094 D (AVE)   2.1600 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.0094 D (AVE)   2.1600 D ==
==rms of dipole :  0.400E-04 D Dipole : (MAX)   3.0094 D (AVE)   2.1600 D ==
==rms of dipole :  0.717E-05 D Dipole : (MAX)   3.0094 D (AVE)   2.1600 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.0094 D (AVE)   2.1600 D ==
==rms of dipole :  0.374E-06 D Dipole : (MAX)   3.0094 D (AVE)   2.1600 D ==
== Upol   2.2894 kJ/mol ==
  263  673 0.3759( 0.40 0.34 0.39)   -23.19-1185.14  7.73 -1175.41 0.86817 30'42
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0089 D (AVE)   2.1596 D ==
==rms of dipole :  0.278E-03 D Dipole : (MAX)   3.0089 D (AVE)   2.1596 D ==
==rms of dipole :  0.396E-04 D Dipole : (MAX)   3.0089 D (AVE)   2.1596 D ==
==rms of dipole :  0.705E-05 D Dipole : (MAX)   3.0089 D (AVE)   2.1596 D ==
==rms of dipole :  0.157E-05 D Dipole : (MAX)   3.0089 D (AVE)   2.1596 D ==
==rms of dipole :  0.361E-06 D Dipole : (MAX)   3.0089 D (AVE)   2.1596 D ==
== Upol   2.2879 kJ/mol ==
  264  673 0.3757( 0.40 0.34 0.39)   -23.18-1185.14  7.72 -1175.41 0.86813 30'42
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0079 D (AVE)   2.1592 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0079 D (AVE)   2.1592 D ==
==rms of dipole :  0.407E-04 D Dipole : (MAX)   3.0079 D (AVE)   2.1592 D ==
==rms of dipole :  0.727E-05 D Dipole : (MAX)   3.0079 D (AVE)   2.1592 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.0079 D (AVE)   2.1592 D ==
==rms of dipole :  0.371E-06 D Dipole : (MAX)   3.0079 D (AVE)   2.1592 D ==
== Upol   2.2865 kJ/mol ==
  265  673 0.3754( 0.39 0.34 0.39)   -23.17-1185.14  7.71 -1175.41 0.86809 30'43
      Msd:   0.062(O)   0.465(H)   0.000(L)   0.000( )   0.000( )    94.1(   93428)
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0065 D (AVE)   2.1588 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0065 D (AVE)   2.1588 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.0065 D (AVE)   2.1588 D ==
==rms of dipole :  0.712E-05 D Dipole : (MAX)   3.0064 D (AVE)   2.1588 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.0064 D (AVE)   2.1588 D ==
==rms of dipole :  0.363E-06 D Dipole : (MAX)   3.0064 D (AVE)   2.1588 D ==
== Upol   2.2852 kJ/mol ==
  266  673 0.3750( 0.39 0.34 0.39)   -23.16-1185.15  7.70 -1175.42 0.86804 30'43
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0045 D (AVE)   2.1585 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.0045 D (AVE)   2.1585 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.0045 D (AVE)   2.1585 D ==
==rms of dipole :  0.715E-05 D Dipole : (MAX)   3.0045 D (AVE)   2.1585 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.0045 D (AVE)   2.1585 D ==
==rms of dipole :  0.367E-06 D Dipole : (MAX)   3.0045 D (AVE)   2.1585 D ==
== Upol   2.2839 kJ/mol ==
  267  673 0.3745( 0.39 0.34 0.39)   -23.15-1185.15  7.69 -1175.42 0.86799 30'44
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0021 D (AVE)   2.1581 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.0021 D (AVE)   2.1581 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.0021 D (AVE)   2.1581 D ==
==rms of dipole :  0.722E-05 D Dipole : (MAX)   3.0021 D (AVE)   2.1581 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.0021 D (AVE)   2.1581 D ==
==rms of dipole :  0.368E-06 D Dipole : (MAX)   3.0021 D (AVE)   2.1581 D ==
== Upol   2.2826 kJ/mol ==
  268  673 0.3738( 0.39 0.34 0.39)   -23.14-1185.16  7.69 -1175.42 0.86795 30'44
==rms of dipole :  0.829E-01 D Dipole : (MAX)   2.9992 D (AVE)   2.1577 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   2.9992 D (AVE)   2.1577 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   2.9992 D (AVE)   2.1577 D ==
==rms of dipole :  0.714E-05 D Dipole : (MAX)   2.9992 D (AVE)   2.1577 D ==
==rms of dipole :  0.157E-05 D Dipole : (MAX)   2.9992 D (AVE)   2.1577 D ==
==rms of dipole :  0.362E-06 D Dipole : (MAX)   2.9992 D (AVE)   2.1577 D ==
== Upol   2.2815 kJ/mol ==
  269  673 0.3731( 0.39 0.34 0.39)   -23.13-1185.16  7.68 -1175.43 0.86791 30'45
==rms of dipole :  0.829E-01 D Dipole : (MAX)   2.9958 D (AVE)   2.1574 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   2.9958 D (AVE)   2.1574 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   2.9958 D (AVE)   2.1574 D ==
==rms of dipole :  0.735E-05 D Dipole : (MAX)   2.9958 D (AVE)   2.1574 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   2.9958 D (AVE)   2.1574 D ==
==rms of dipole :  0.391E-06 D Dipole : (MAX)   2.9958 D (AVE)   2.1574 D ==
== Upol   2.2805 kJ/mol ==
  270  673 0.3720( 0.39 0.34 0.39)   -23.13-1185.17  7.67 -1175.43 0.86787 30'46
      Msd:   0.064(O)   0.477(H)   0.000(L)   0.000( )   0.000( )    94.1(   93232)
==rms of dipole :  0.829E-01 D Dipole : (MAX)   2.9920 D (AVE)   2.1570 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   2.9920 D (AVE)   2.1570 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   2.9920 D (AVE)   2.1570 D ==
==rms of dipole :  0.738E-05 D Dipole : (MAX)   2.9920 D (AVE)   2.1570 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   2.9920 D (AVE)   2.1570 D ==
==rms of dipole :  0.393E-06 D Dipole : (MAX)   2.9920 D (AVE)   2.1570 D ==
== Upol   2.2795 kJ/mol ==
  271  673 0.3708( 0.38 0.33 0.39)   -23.12-1185.17  7.66 -1175.43 0.86783 30'46
==rms of dipole :  0.828E-01 D Dipole : (MAX)   2.9877 D (AVE)   2.1567 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   2.9877 D (AVE)   2.1567 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   2.9877 D (AVE)   2.1567 D ==
==rms of dipole :  0.751E-05 D Dipole : (MAX)   2.9877 D (AVE)   2.1567 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   2.9877 D (AVE)   2.1567 D ==
==rms of dipole :  0.396E-06 D Dipole : (MAX)   2.9877 D (AVE)   2.1567 D ==
== Upol   2.2787 kJ/mol ==
  272  673 0.3692( 0.38 0.33 0.39)   -23.11-1185.18  7.66 -1175.44 0.86779 30'47
==rms of dipole :  0.828E-01 D Dipole : (MAX)   2.9829 D (AVE)   2.1564 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   2.9829 D (AVE)   2.1564 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   2.9829 D (AVE)   2.1564 D ==
==rms of dipole :  0.733E-05 D Dipole : (MAX)   2.9829 D (AVE)   2.1564 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   2.9829 D (AVE)   2.1564 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   2.9829 D (AVE)   2.1564 D ==
== Upol   2.2779 kJ/mol ==
  273  673 0.3674( 0.38 0.33 0.39)   -23.10-1185.18  7.65 -1175.44 0.86776 30'47
==rms of dipole :  0.828E-01 D Dipole : (MAX)   2.9777 D (AVE)   2.1560 D ==
==rms of dipole :  0.277E-03 D Dipole : (MAX)   2.9777 D (AVE)   2.1560 D ==
==rms of dipole :  0.397E-04 D Dipole : (MAX)   2.9777 D (AVE)   2.1560 D ==
==rms of dipole :  0.719E-05 D Dipole : (MAX)   2.9777 D (AVE)   2.1560 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   2.9777 D (AVE)   2.1560 D ==
==rms of dipole :  0.373E-06 D Dipole : (MAX)   2.9777 D (AVE)   2.1560 D ==
== Upol   2.2772 kJ/mol ==
  274  673 0.3655( 0.38 0.33 0.39)   -23.10-1185.19  7.64 -1175.45 0.86772 30'48
==rms of dipole :  0.828E-01 D Dipole : (MAX)   2.9720 D (AVE)   2.1557 D ==
==rms of dipole :  0.278E-03 D Dipole : (MAX)   2.9720 D (AVE)   2.1557 D ==
==rms of dipole :  0.396E-04 D Dipole : (MAX)   2.9720 D (AVE)   2.1557 D ==
==rms of dipole :  0.713E-05 D Dipole : (MAX)   2.9720 D (AVE)   2.1557 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   2.9720 D (AVE)   2.1557 D ==
==rms of dipole :  0.368E-06 D Dipole : (MAX)   2.9720 D (AVE)   2.1557 D ==
== Upol   2.2766 kJ/mol ==
  275  673 0.3638( 0.38 0.33 0.39)   -23.09-1185.19  7.64 -1175.45 0.86768 30'49
      Msd:   0.066(O)   0.490(H)   0.000(L)   0.000( )   0.000( )    94.1(   93151)
==rms of dipole :  0.828E-01 D Dipole : (MAX)   2.9674 D (AVE)   2.1554 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   2.9674 D (AVE)   2.1554 D ==
==rms of dipole :  0.398E-04 D Dipole : (MAX)   2.9674 D (AVE)   2.1554 D ==
==rms of dipole :  0.709E-05 D Dipole : (MAX)   2.9674 D (AVE)   2.1554 D ==
==rms of dipole :  0.158E-05 D Dipole : (MAX)   2.9674 D (AVE)   2.1554 D ==
==rms of dipole :  0.366E-06 D Dipole : (MAX)   2.9674 D (AVE)   2.1554 D ==
== Upol   2.2761 kJ/mol ==
  276  673 0.3622( 0.37 0.33 0.39)   -23.09-1185.20  7.63 -1175.46 0.86765 30'49
==rms of dipole :  0.828E-01 D Dipole : (MAX)   2.9730 D (AVE)   2.1551 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   2.9730 D (AVE)   2.1551 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   2.9730 D (AVE)   2.1551 D ==
==rms of dipole :  0.734E-05 D Dipole : (MAX)   2.9730 D (AVE)   2.1551 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   2.9730 D (AVE)   2.1551 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   2.9730 D (AVE)   2.1551 D ==
== Upol   2.2756 kJ/mol ==
  277  673 0.3609( 0.37 0.32 0.39)   -23.08-1185.20  7.63 -1175.46 0.86762 30'50
==rms of dipole :  0.828E-01 D Dipole : (MAX)   2.9780 D (AVE)   2.1549 D ==
==rms of dipole :  0.295E-03 D Dipole : (MAX)   2.9780 D (AVE)   2.1549 D ==
==rms of dipole :  0.420E-04 D Dipole : (MAX)   2.9780 D (AVE)   2.1549 D ==
==rms of dipole :  0.759E-05 D Dipole : (MAX)   2.9780 D (AVE)   2.1549 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   2.9780 D (AVE)   2.1549 D ==
==rms of dipole :  0.395E-06 D Dipole : (MAX)   2.9780 D (AVE)   2.1549 D ==
== Upol   2.2753 kJ/mol ==
  278  673 0.3598( 0.37 0.32 0.39)   -23.08-1185.21  7.63 -1175.47 0.86759 30'50
==rms of dipole :  0.828E-01 D Dipole : (MAX)   2.9826 D (AVE)   2.1546 D ==
==rms of dipole :  0.297E-03 D Dipole : (MAX)   2.9826 D (AVE)   2.1546 D ==
==rms of dipole :  0.426E-04 D Dipole : (MAX)   2.9826 D (AVE)   2.1546 D ==
==rms of dipole :  0.779E-05 D Dipole : (MAX)   2.9826 D (AVE)   2.1546 D ==
==rms of dipole :  0.175E-05 D Dipole : (MAX)   2.9826 D (AVE)   2.1546 D ==
==rms of dipole :  0.411E-06 D Dipole : (MAX)   2.9826 D (AVE)   2.1546 D ==
== Upol   2.2751 kJ/mol ==
  279  673 0.3586( 0.37 0.32 0.39)   -23.07-1185.22  7.62 -1175.47 0.86756 30'51
==rms of dipole :  0.828E-01 D Dipole : (MAX)   2.9939 D (AVE)   2.1543 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   2.9939 D (AVE)   2.1543 D ==
==rms of dipole :  0.407E-04 D Dipole : (MAX)   2.9939 D (AVE)   2.1543 D ==
==rms of dipole :  0.729E-05 D Dipole : (MAX)   2.9939 D (AVE)   2.1543 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   2.9939 D (AVE)   2.1543 D ==
==rms of dipole :  0.380E-06 D Dipole : (MAX)   2.9939 D (AVE)   2.1543 D ==
== Upol   2.2750 kJ/mol ==
  280  673 0.3575( 0.36 0.32 0.39)   -23.07-1185.22  7.62 -1175.48 0.86754 30'51
      Msd:   0.069(O)   0.503(H)   0.000(L)   0.000( )   0.000( )    94.1(   93084)
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.0058 D (AVE)   2.1541 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.0058 D (AVE)   2.1541 D ==
==rms of dipole :  0.398E-04 D Dipole : (MAX)   3.0058 D (AVE)   2.1541 D ==
==rms of dipole :  0.709E-05 D Dipole : (MAX)   3.0058 D (AVE)   2.1541 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.0058 D (AVE)   2.1541 D ==
==rms of dipole :  0.371E-06 D Dipole : (MAX)   3.0058 D (AVE)   2.1541 D ==
== Upol   2.2749 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  281  673 0.3564( 0.36 0.31 0.39)   -23.07-1185.23  7.62 -1175.48 0.86752 30'52
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.0174 D (AVE)   2.1538 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.0174 D (AVE)   2.1538 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.0174 D (AVE)   2.1538 D ==
==rms of dipole :  0.718E-05 D Dipole : (MAX)   3.0174 D (AVE)   2.1538 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0174 D (AVE)   2.1538 D ==
==rms of dipole :  0.383E-06 D Dipole : (MAX)   3.0174 D (AVE)   2.1538 D ==
== Upol   2.2750 kJ/mol ==
  282  673 0.3550( 0.36 0.31 0.40)   -23.06-1185.24  7.62 -1175.49 0.86750 30'53
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.0288 D (AVE)   2.1536 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.0288 D (AVE)   2.1536 D ==
==rms of dipole :  0.398E-04 D Dipole : (MAX)   3.0288 D (AVE)   2.1536 D ==
==rms of dipole :  0.706E-05 D Dipole : (MAX)   3.0288 D (AVE)   2.1536 D ==
==rms of dipole :  0.158E-05 D Dipole : (MAX)   3.0288 D (AVE)   2.1536 D ==
==rms of dipole :  0.367E-06 D Dipole : (MAX)   3.0288 D (AVE)   2.1536 D ==
== Upol   2.2751 kJ/mol ==
  283  673 0.3533( 0.36 0.31 0.40)   -23.06-1185.24  7.62 -1175.50 0.86749 30'53
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.0398 D (AVE)   2.1533 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.0398 D (AVE)   2.1533 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.0398 D (AVE)   2.1533 D ==
==rms of dipole :  0.706E-05 D Dipole : (MAX)   3.0398 D (AVE)   2.1533 D ==
==rms of dipole :  0.158E-05 D Dipole : (MAX)   3.0398 D (AVE)   2.1533 D ==
==rms of dipole :  0.360E-06 D Dipole : (MAX)   3.0398 D (AVE)   2.1533 D ==
== Upol   2.2754 kJ/mol ==
  284  673 0.3517( 0.35 0.31 0.40)   -23.06-1185.25  7.62 -1175.50 0.86748 30'54
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.0506 D (AVE)   2.1531 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.0506 D (AVE)   2.1531 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.0506 D (AVE)   2.1531 D ==
==rms of dipole :  0.730E-05 D Dipole : (MAX)   3.0506 D (AVE)   2.1531 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0506 D (AVE)   2.1531 D ==
==rms of dipole :  0.377E-06 D Dipole : (MAX)   3.0506 D (AVE)   2.1531 D ==
== Upol   2.2757 kJ/mol ==
  285  673 0.3501( 0.35 0.31 0.40)   -23.06-1185.25  7.62 -1175.51 0.86747 30'54
      Msd:   0.071(O)   0.515(H)   0.000(L)   0.000( )   0.000( )    94.1(   93132)
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.0610 D (AVE)   2.1529 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0610 D (AVE)   2.1529 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.0610 D (AVE)   2.1529 D ==
==rms of dipole :  0.740E-05 D Dipole : (MAX)   3.0610 D (AVE)   2.1529 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.0610 D (AVE)   2.1529 D ==
==rms of dipole :  0.386E-06 D Dipole : (MAX)   3.0610 D (AVE)   2.1529 D ==
== Upol   2.2762 kJ/mol ==
  286  673 0.3487( 0.34 0.31 0.40)   -23.06-1185.26  7.62 -1175.51 0.86746 30'55
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.0711 D (AVE)   2.1527 D ==
==rms of dipole :  0.277E-03 D Dipole : (MAX)   3.0711 D (AVE)   2.1527 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.0711 D (AVE)   2.1527 D ==
==rms of dipole :  0.732E-05 D Dipole : (MAX)   3.0711 D (AVE)   2.1527 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.0711 D (AVE)   2.1527 D ==
==rms of dipole :  0.384E-06 D Dipole : (MAX)   3.0711 D (AVE)   2.1527 D ==
== Upol   2.2767 kJ/mol ==
  287  673 0.3476( 0.34 0.31 0.40)   -23.06-1185.27  7.62 -1175.52 0.86745 30'56
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.0809 D (AVE)   2.1525 D ==
==rms of dipole :  0.273E-03 D Dipole : (MAX)   3.0809 D (AVE)   2.1525 D ==
==rms of dipole :  0.394E-04 D Dipole : (MAX)   3.0809 D (AVE)   2.1525 D ==
==rms of dipole :  0.702E-05 D Dipole : (MAX)   3.0809 D (AVE)   2.1525 D ==
==rms of dipole :  0.158E-05 D Dipole : (MAX)   3.0809 D (AVE)   2.1525 D ==
==rms of dipole :  0.365E-06 D Dipole : (MAX)   3.0809 D (AVE)   2.1525 D ==
== Upol   2.2773 kJ/mol ==
  288  673 0.3467( 0.33 0.31 0.40)   -23.06-1185.27  7.62 -1175.52 0.86745 30'56
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.0903 D (AVE)   2.1524 D ==
==rms of dipole :  0.272E-03 D Dipole : (MAX)   3.0903 D (AVE)   2.1524 D ==
==rms of dipole :  0.390E-04 D Dipole : (MAX)   3.0903 D (AVE)   2.1524 D ==
==rms of dipole :  0.697E-05 D Dipole : (MAX)   3.0903 D (AVE)   2.1524 D ==
==rms of dipole :  0.157E-05 D Dipole : (MAX)   3.0903 D (AVE)   2.1524 D ==
==rms of dipole :  0.363E-06 D Dipole : (MAX)   3.0903 D (AVE)   2.1524 D ==
== Upol   2.2780 kJ/mol ==
  289  673 0.3461( 0.33 0.31 0.40)   -23.06-1185.28  7.62 -1175.53 0.86744 30'57
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.0994 D (AVE)   2.1522 D ==
==rms of dipole :  0.276E-03 D Dipole : (MAX)   3.0994 D (AVE)   2.1522 D ==
==rms of dipole :  0.396E-04 D Dipole : (MAX)   3.0994 D (AVE)   2.1522 D ==
==rms of dipole :  0.706E-05 D Dipole : (MAX)   3.0994 D (AVE)   2.1522 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.0994 D (AVE)   2.1522 D ==
==rms of dipole :  0.373E-06 D Dipole : (MAX)   3.0994 D (AVE)   2.1522 D ==
== Upol   2.2788 kJ/mol ==
  290  673 0.3458( 0.32 0.31 0.40)   -23.06-1185.29  7.62 -1175.54 0.86744 30'57
      Msd:   0.073(O)   0.528(H)   0.000(L)   0.000( )   0.000( )    94.0(   93023)
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.1081 D (AVE)   2.1521 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.1081 D (AVE)   2.1521 D ==
==rms of dipole :  0.396E-04 D Dipole : (MAX)   3.1081 D (AVE)   2.1521 D ==
==rms of dipole :  0.705E-05 D Dipole : (MAX)   3.1081 D (AVE)   2.1521 D ==
==rms of dipole :  0.158E-05 D Dipole : (MAX)   3.1081 D (AVE)   2.1521 D ==
==rms of dipole :  0.363E-06 D Dipole : (MAX)   3.1081 D (AVE)   2.1521 D ==
== Upol   2.2796 kJ/mol ==
  291  673 0.3458( 0.32 0.31 0.41)   -23.07-1185.29  7.63 -1175.54 0.86743 30'58
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.1165 D (AVE)   2.1519 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1165 D (AVE)   2.1519 D ==
==rms of dipole :  0.399E-04 D Dipole : (MAX)   3.1165 D (AVE)   2.1519 D ==
==rms of dipole :  0.701E-05 D Dipole : (MAX)   3.1165 D (AVE)   2.1519 D ==
==rms of dipole :  0.156E-05 D Dipole : (MAX)   3.1165 D (AVE)   2.1519 D ==
==rms of dipole :  0.352E-06 D Dipole : (MAX)   3.1165 D (AVE)   2.1519 D ==
== Upol   2.2805 kJ/mol ==
  292  673 0.3462( 0.32 0.31 0.41)   -23.07-1185.30  7.63 -1175.55 0.86743 30'58
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.1245 D (AVE)   2.1518 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.1245 D (AVE)   2.1518 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.1245 D (AVE)   2.1518 D ==
==rms of dipole :  0.732E-05 D Dipole : (MAX)   3.1245 D (AVE)   2.1518 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.1245 D (AVE)   2.1518 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.1245 D (AVE)   2.1518 D ==
== Upol   2.2815 kJ/mol ==
  293  673 0.3467( 0.32 0.31 0.41)   -23.07-1185.31  7.63 -1175.55 0.86742 30'59
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.1322 D (AVE)   2.1517 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.1322 D (AVE)   2.1517 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.1322 D (AVE)   2.1517 D ==
==rms of dipole :  0.736E-05 D Dipole : (MAX)   3.1322 D (AVE)   2.1517 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.1322 D (AVE)   2.1517 D ==
==rms of dipole :  0.386E-06 D Dipole : (MAX)   3.1322 D (AVE)   2.1517 D ==
== Upol   2.2826 kJ/mol ==
  294  673 0.3473( 0.32 0.31 0.41)   -23.07-1185.31  7.64 -1175.56 0.86742 31' 0
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.1395 D (AVE)   2.1516 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.1395 D (AVE)   2.1516 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.1395 D (AVE)   2.1516 D ==
==rms of dipole :  0.725E-05 D Dipole : (MAX)   3.1395 D (AVE)   2.1516 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.1395 D (AVE)   2.1516 D ==
==rms of dipole :  0.373E-06 D Dipole : (MAX)   3.1395 D (AVE)   2.1516 D ==
== Upol   2.2837 kJ/mol ==
  295  673 0.3480( 0.32 0.31 0.41)   -23.08-1185.32  7.64 -1175.56 0.86741 31' 0
      Msd:   0.076(O)   0.541(H)   0.000(L)   0.000( )   0.000( )    94.0(   93001)
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.1464 D (AVE)   2.1515 D ==
==rms of dipole :  0.295E-03 D Dipole : (MAX)   3.1464 D (AVE)   2.1515 D ==
==rms of dipole :  0.422E-04 D Dipole : (MAX)   3.1464 D (AVE)   2.1515 D ==
==rms of dipole :  0.748E-05 D Dipole : (MAX)   3.1464 D (AVE)   2.1515 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.1464 D (AVE)   2.1515 D ==
==rms of dipole :  0.384E-06 D Dipole : (MAX)   3.1464 D (AVE)   2.1515 D ==
== Upol   2.2850 kJ/mol ==
  296  673 0.3485( 0.32 0.31 0.41)   -23.08-1185.32  7.64 -1175.57 0.86741 31' 1
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.1530 D (AVE)   2.1514 D ==
==rms of dipole :  0.295E-03 D Dipole : (MAX)   3.1530 D (AVE)   2.1514 D ==
==rms of dipole :  0.418E-04 D Dipole : (MAX)   3.1530 D (AVE)   2.1514 D ==
==rms of dipole :  0.741E-05 D Dipole : (MAX)   3.1530 D (AVE)   2.1514 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.1530 D (AVE)   2.1514 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.1530 D (AVE)   2.1514 D ==
== Upol   2.2863 kJ/mol ==
  297  673 0.3488( 0.33 0.31 0.41)   -23.09-1185.33  7.65 -1175.58 0.86740 31' 1
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.1591 D (AVE)   2.1514 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.1591 D (AVE)   2.1514 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.1591 D (AVE)   2.1514 D ==
==rms of dipole :  0.731E-05 D Dipole : (MAX)   3.1591 D (AVE)   2.1514 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.1591 D (AVE)   2.1514 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.1591 D (AVE)   2.1514 D ==
== Upol   2.2876 kJ/mol ==
  298  673 0.3487( 0.33 0.31 0.41)   -23.09-1185.33  7.65 -1175.58 0.86739 31' 2
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.1649 D (AVE)   2.1513 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.1649 D (AVE)   2.1513 D ==
==rms of dipole :  0.407E-04 D Dipole : (MAX)   3.1649 D (AVE)   2.1513 D ==
==rms of dipole :  0.738E-05 D Dipole : (MAX)   3.1649 D (AVE)   2.1513 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.1649 D (AVE)   2.1513 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.1649 D (AVE)   2.1513 D ==
== Upol   2.2890 kJ/mol ==
  299  673 0.3483( 0.33 0.31 0.41)   -23.10-1185.34  7.66 -1175.59 0.86739 31' 2
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.1703 D (AVE)   2.1513 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.1703 D (AVE)   2.1513 D ==
==rms of dipole :  0.401E-04 D Dipole : (MAX)   3.1703 D (AVE)   2.1513 D ==
==rms of dipole :  0.719E-05 D Dipole : (MAX)   3.1703 D (AVE)   2.1513 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.1703 D (AVE)   2.1513 D ==
==rms of dipole :  0.372E-06 D Dipole : (MAX)   3.1703 D (AVE)   2.1513 D ==
== Upol   2.2905 kJ/mol ==
  300  673 0.3477( 0.33 0.31 0.40)   -23.10-1185.34  7.66 -1175.59 0.86738 31' 3
      Msd:   0.078(O)   0.553(H)   0.000(L)   0.000( )   0.000( )    94.0(   92976)
--------------------------------------------------------------------------------
 Avr   673 0.3565( 0.37 0.35 0.36)   -23.35-1185.16  7.85 -1175.47 0.86846
 Std     0 0.0112( 0.02 0.03 0.04)     0.23    0.08  0.18     0.05 0.00073
--------------------------------------------------------------------------------
 Temperatures: O : 645 H : 686
--------------------------------------------------------------------------------
===============  Files were updated  =============  End=  1000  ===============
<<<=====  FIPC water model                                              ====>>>
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.1754 D (AVE)   2.1513 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1754 D (AVE)   2.1513 D ==
==rms of dipole :  0.407E-04 D Dipole : (MAX)   3.1754 D (AVE)   2.1513 D ==
==rms of dipole :  0.725E-05 D Dipole : (MAX)   3.1754 D (AVE)   2.1513 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.1754 D (AVE)   2.1513 D ==
==rms of dipole :  0.373E-06 D Dipole : (MAX)   3.1754 D (AVE)   2.1513 D ==
== Upol   2.2920 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  301  673 0.3466( 0.34 0.30 0.40)   -23.11-1185.34  7.67 -1175.59 0.86738 31' 4
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.1800 D (AVE)   2.1513 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1800 D (AVE)   2.1513 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.1800 D (AVE)   2.1513 D ==
==rms of dipole :  0.716E-05 D Dipole : (MAX)   3.1800 D (AVE)   2.1513 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.1800 D (AVE)   2.1513 D ==
==rms of dipole :  0.369E-06 D Dipole : (MAX)   3.1800 D (AVE)   2.1513 D ==
== Upol   2.2936 kJ/mol ==
  302  673 0.3453( 0.34 0.30 0.40)   -23.11-1185.34  7.67 -1175.60 0.86737 31' 4
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.1842 D (AVE)   2.1513 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.1842 D (AVE)   2.1513 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.1842 D (AVE)   2.1513 D ==
==rms of dipole :  0.737E-05 D Dipole : (MAX)   3.1842 D (AVE)   2.1513 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.1842 D (AVE)   2.1513 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.1842 D (AVE)   2.1513 D ==
== Upol   2.2953 kJ/mol ==
  303  673 0.3437( 0.34 0.30 0.39)   -23.12-1185.34  7.68 -1175.60 0.86737 31' 5
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.1880 D (AVE)   2.1513 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.1880 D (AVE)   2.1513 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.1880 D (AVE)   2.1513 D ==
==rms of dipole :  0.736E-05 D Dipole : (MAX)   3.1880 D (AVE)   2.1513 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.1880 D (AVE)   2.1513 D ==
==rms of dipole :  0.383E-06 D Dipole : (MAX)   3.1880 D (AVE)   2.1513 D ==
== Upol   2.2970 kJ/mol ==
  304  672 0.3419( 0.34 0.30 0.39)   -23.13-1185.34  7.68 -1175.60 0.86737 31' 5
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1914 D (AVE)   2.1514 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.1914 D (AVE)   2.1514 D ==
==rms of dipole :  0.407E-04 D Dipole : (MAX)   3.1914 D (AVE)   2.1514 D ==
==rms of dipole :  0.725E-05 D Dipole : (MAX)   3.1914 D (AVE)   2.1514 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.1914 D (AVE)   2.1514 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.1914 D (AVE)   2.1514 D ==
== Upol   2.2987 kJ/mol ==
  305  672 0.3400( 0.34 0.30 0.38)   -23.13-1185.34  7.69 -1175.60 0.86737 31' 6
      Msd:   0.080(O)   0.566(H)   0.000(L)   0.000( )   0.000( )    94.0(   93063)
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.1943 D (AVE)   2.1514 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.1943 D (AVE)   2.1514 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.1943 D (AVE)   2.1514 D ==
==rms of dipole :  0.724E-05 D Dipole : (MAX)   3.1943 D (AVE)   2.1514 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.1943 D (AVE)   2.1514 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.1943 D (AVE)   2.1514 D ==
== Upol   2.3005 kJ/mol ==
  306  672 0.3379( 0.34 0.30 0.37)   -23.14-1185.33  7.69 -1175.60 0.86737 31' 7
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.1967 D (AVE)   2.1515 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.1967 D (AVE)   2.1515 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.1967 D (AVE)   2.1515 D ==
==rms of dipole :  0.721E-05 D Dipole : (MAX)   3.1967 D (AVE)   2.1515 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.1967 D (AVE)   2.1515 D ==
==rms of dipole :  0.371E-06 D Dipole : (MAX)   3.1967 D (AVE)   2.1515 D ==
== Upol   2.3024 kJ/mol ==
  307  672 0.3359( 0.34 0.30 0.37)   -23.15-1185.33  7.70 -1175.60 0.86737 31' 7
==rms of dipole :  0.823E-01 D Dipole : (MAX)   3.1986 D (AVE)   2.1516 D ==
==rms of dipole :  0.294E-03 D Dipole : (MAX)   3.1986 D (AVE)   2.1516 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.1986 D (AVE)   2.1516 D ==
==rms of dipole :  0.735E-05 D Dipole : (MAX)   3.1986 D (AVE)   2.1516 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.1986 D (AVE)   2.1516 D ==
==rms of dipole :  0.369E-06 D Dipole : (MAX)   3.1986 D (AVE)   2.1516 D ==
== Upol   2.3043 kJ/mol ==
  308  672 0.3339( 0.34 0.30 0.36)   -23.16-1185.32  7.71 -1175.60 0.86738 31' 8
==rms of dipole :  0.822E-01 D Dipole : (MAX)   3.1998 D (AVE)   2.1516 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.1998 D (AVE)   2.1516 D ==
==rms of dipole :  0.405E-04 D Dipole : (MAX)   3.1998 D (AVE)   2.1516 D ==
==rms of dipole :  0.716E-05 D Dipole : (MAX)   3.1998 D (AVE)   2.1516 D ==
==rms of dipole :  0.155E-05 D Dipole : (MAX)   3.1998 D (AVE)   2.1516 D ==
==rms of dipole :  0.354E-06 D Dipole : (MAX)   3.1998 D (AVE)   2.1516 D ==
== Upol   2.3062 kJ/mol ==
  309  672 0.3321( 0.34 0.30 0.35)   -23.17-1185.32  7.71 -1175.60 0.86739 31' 8
==rms of dipole :  0.821E-01 D Dipole : (MAX)   3.2002 D (AVE)   2.1517 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.2002 D (AVE)   2.1517 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.2002 D (AVE)   2.1517 D ==
==rms of dipole :  0.724E-05 D Dipole : (MAX)   3.2002 D (AVE)   2.1517 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.2002 D (AVE)   2.1517 D ==
==rms of dipole :  0.369E-06 D Dipole : (MAX)   3.2002 D (AVE)   2.1517 D ==
== Upol   2.3082 kJ/mol ==
  310  672 0.3309( 0.34 0.31 0.35)   -23.18-1185.31  7.72 -1175.60 0.86741 31' 9
      Msd:   0.083(O)   0.579(H)   0.000(L)   0.000( )   0.000( )    94.0(   93145)
==rms of dipole :  0.820E-01 D Dipole : (MAX)   3.1997 D (AVE)   2.1518 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.1997 D (AVE)   2.1518 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.1997 D (AVE)   2.1518 D ==
==rms of dipole :  0.723E-05 D Dipole : (MAX)   3.1997 D (AVE)   2.1518 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.1997 D (AVE)   2.1518 D ==
==rms of dipole :  0.374E-06 D Dipole : (MAX)   3.1997 D (AVE)   2.1518 D ==
== Upol   2.3101 kJ/mol ==
  311  672 0.3303( 0.34 0.31 0.35)   -23.18-1185.31  7.72 -1175.60 0.86742 31'10
==rms of dipole :  0.820E-01 D Dipole : (MAX)   3.1982 D (AVE)   2.1520 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.1982 D (AVE)   2.1520 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.1982 D (AVE)   2.1520 D ==
==rms of dipole :  0.733E-05 D Dipole : (MAX)   3.1982 D (AVE)   2.1520 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.1982 D (AVE)   2.1520 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.1982 D (AVE)   2.1520 D ==
== Upol   2.3121 kJ/mol ==
  312  672 0.3303( 0.33 0.31 0.35)   -23.19-1185.30  7.73 -1175.59 0.86744 31'10
==rms of dipole :  0.819E-01 D Dipole : (MAX)   3.1955 D (AVE)   2.1521 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.1955 D (AVE)   2.1521 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.1955 D (AVE)   2.1521 D ==
==rms of dipole :  0.729E-05 D Dipole : (MAX)   3.1955 D (AVE)   2.1521 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.1955 D (AVE)   2.1521 D ==
==rms of dipole :  0.385E-06 D Dipole : (MAX)   3.1955 D (AVE)   2.1521 D ==
== Upol   2.3141 kJ/mol ==
  313  672 0.3311( 0.33 0.31 0.35)   -23.20-1185.29  7.73 -1175.59 0.86745 31'11
==rms of dipole :  0.818E-01 D Dipole : (MAX)   3.1916 D (AVE)   2.1522 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.1916 D (AVE)   2.1522 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.1916 D (AVE)   2.1522 D ==
==rms of dipole :  0.716E-05 D Dipole : (MAX)   3.1916 D (AVE)   2.1522 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.1916 D (AVE)   2.1522 D ==
==rms of dipole :  0.370E-06 D Dipole : (MAX)   3.1916 D (AVE)   2.1522 D ==
== Upol   2.3161 kJ/mol ==
  314  672 0.3326( 0.33 0.31 0.35)   -23.21-1185.29  7.74 -1175.59 0.86746 31'11
==rms of dipole :  0.818E-01 D Dipole : (MAX)   3.1862 D (AVE)   2.1524 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.1862 D (AVE)   2.1524 D ==
==rms of dipole :  0.407E-04 D Dipole : (MAX)   3.1862 D (AVE)   2.1524 D ==
==rms of dipole :  0.720E-05 D Dipole : (MAX)   3.1862 D (AVE)   2.1524 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.1862 D (AVE)   2.1524 D ==
==rms of dipole :  0.363E-06 D Dipole : (MAX)   3.1862 D (AVE)   2.1524 D ==
== Upol   2.3180 kJ/mol ==
  315  672 0.3345( 0.34 0.31 0.36)   -23.22-1185.28  7.74 -1175.59 0.86747 31'12
      Msd:   0.085(O)   0.592(H)   0.000(L)   0.000( )   0.000( )    94.0(   93422)
==rms of dipole :  0.817E-01 D Dipole : (MAX)   3.1794 D (AVE)   2.1525 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.1794 D (AVE)   2.1525 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.1794 D (AVE)   2.1525 D ==
==rms of dipole :  0.725E-05 D Dipole : (MAX)   3.1794 D (AVE)   2.1525 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.1794 D (AVE)   2.1525 D ==
==rms of dipole :  0.370E-06 D Dipole : (MAX)   3.1794 D (AVE)   2.1525 D ==
== Upol   2.3200 kJ/mol ==
  316  672 0.3365( 0.34 0.31 0.36)   -23.23-1185.27  7.74 -1175.58 0.86748 31'12
==rms of dipole :  0.817E-01 D Dipole : (MAX)   3.1712 D (AVE)   2.1527 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.1712 D (AVE)   2.1527 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.1712 D (AVE)   2.1527 D ==
==rms of dipole :  0.731E-05 D Dipole : (MAX)   3.1712 D (AVE)   2.1527 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.1713 D (AVE)   2.1527 D ==
==rms of dipole :  0.376E-06 D Dipole : (MAX)   3.1713 D (AVE)   2.1527 D ==
== Upol   2.3219 kJ/mol ==
  317  672 0.3382( 0.34 0.31 0.36)   -23.24-1185.26  7.75 -1175.58 0.86748 31'13
==rms of dipole :  0.817E-01 D Dipole : (MAX)   3.1617 D (AVE)   2.1529 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.1617 D (AVE)   2.1529 D ==
==rms of dipole :  0.418E-04 D Dipole : (MAX)   3.1617 D (AVE)   2.1529 D ==
==rms of dipole :  0.757E-05 D Dipole : (MAX)   3.1617 D (AVE)   2.1529 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.1617 D (AVE)   2.1529 D ==
==rms of dipole :  0.399E-06 D Dipole : (MAX)   3.1617 D (AVE)   2.1529 D ==
== Upol   2.3237 kJ/mol ==
  318  672 0.3394( 0.34 0.31 0.37)   -23.25-1185.25  7.75 -1175.58 0.86748 31'14
==rms of dipole :  0.816E-01 D Dipole : (MAX)   3.1510 D (AVE)   2.1531 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.1510 D (AVE)   2.1531 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.1510 D (AVE)   2.1531 D ==
==rms of dipole :  0.734E-05 D Dipole : (MAX)   3.1510 D (AVE)   2.1531 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.1510 D (AVE)   2.1531 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.1510 D (AVE)   2.1531 D ==
== Upol   2.3256 kJ/mol ==
  319  672 0.3395( 0.34 0.31 0.37)   -23.26-1185.24  7.75 -1175.57 0.86748 31'14
==rms of dipole :  0.816E-01 D Dipole : (MAX)   3.1392 D (AVE)   2.1533 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.1392 D (AVE)   2.1533 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.1392 D (AVE)   2.1533 D ==
==rms of dipole :  0.724E-05 D Dipole : (MAX)   3.1392 D (AVE)   2.1533 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.1392 D (AVE)   2.1533 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.1392 D (AVE)   2.1533 D ==
== Upol   2.3274 kJ/mol ==
  320  672 0.3386( 0.34 0.31 0.37)   -23.27-1185.23  7.76 -1175.57 0.86748 31'15
      Msd:   0.088(O)   0.604(H)   0.000(L)   0.000( )   0.000( )    94.0(   93619)
==rms of dipole :  0.816E-01 D Dipole : (MAX)   3.1264 D (AVE)   2.1535 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.1264 D (AVE)   2.1535 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.1264 D (AVE)   2.1535 D ==
==rms of dipole :  0.738E-05 D Dipole : (MAX)   3.1264 D (AVE)   2.1535 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.1264 D (AVE)   2.1535 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.1264 D (AVE)   2.1535 D ==
== Upol   2.3293 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  321  672 0.3366( 0.34 0.30 0.36)   -23.28-1185.21  7.76 -1175.56 0.86749 31'15
==rms of dipole :  0.816E-01 D Dipole : (MAX)   3.1129 D (AVE)   2.1538 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.1129 D (AVE)   2.1538 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.1129 D (AVE)   2.1538 D ==
==rms of dipole :  0.724E-05 D Dipole : (MAX)   3.1129 D (AVE)   2.1538 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.1129 D (AVE)   2.1538 D ==
==rms of dipole :  0.367E-06 D Dipole : (MAX)   3.1129 D (AVE)   2.1538 D ==
== Upol   2.3311 kJ/mol ==
  322  672 0.3338( 0.34 0.30 0.36)   -23.29-1185.20  7.76 -1175.56 0.86749 31'16
==rms of dipole :  0.816E-01 D Dipole : (MAX)   3.0987 D (AVE)   2.1540 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.0987 D (AVE)   2.1540 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.0987 D (AVE)   2.1540 D ==
==rms of dipole :  0.722E-05 D Dipole : (MAX)   3.0987 D (AVE)   2.1540 D ==
==rms of dipole :  0.158E-05 D Dipole : (MAX)   3.0987 D (AVE)   2.1540 D ==
==rms of dipole :  0.365E-06 D Dipole : (MAX)   3.0987 D (AVE)   2.1540 D ==
== Upol   2.3329 kJ/mol ==
  323  672 0.3310( 0.34 0.29 0.36)   -23.29-1185.18  7.77 -1175.55 0.86750 31'17
==rms of dipole :  0.816E-01 D Dipole : (MAX)   3.0866 D (AVE)   2.1543 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.0866 D (AVE)   2.1543 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.0866 D (AVE)   2.1543 D ==
==rms of dipole :  0.720E-05 D Dipole : (MAX)   3.0866 D (AVE)   2.1543 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.0866 D (AVE)   2.1543 D ==
==rms of dipole :  0.368E-06 D Dipole : (MAX)   3.0866 D (AVE)   2.1543 D ==
== Upol   2.3347 kJ/mol ==
  324  672 0.3289( 0.34 0.29 0.35)   -23.30-1185.16  7.77 -1175.54 0.86752 31'17
==rms of dipole :  0.816E-01 D Dipole : (MAX)   3.0791 D (AVE)   2.1545 D ==
==rms of dipole :  0.296E-03 D Dipole : (MAX)   3.0791 D (AVE)   2.1545 D ==
==rms of dipole :  0.418E-04 D Dipole : (MAX)   3.0791 D (AVE)   2.1545 D ==
==rms of dipole :  0.743E-05 D Dipole : (MAX)   3.0791 D (AVE)   2.1545 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.0791 D (AVE)   2.1545 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.0791 D (AVE)   2.1545 D ==
== Upol   2.3365 kJ/mol ==
  325  672 0.3280( 0.35 0.29 0.35)   -23.31-1185.15  7.77 -1175.53 0.86753 31'18
      Msd:   0.090(O)   0.617(H)   0.000(L)   0.000( )   0.000( )    94.0(   93766)
==rms of dipole :  0.816E-01 D Dipole : (MAX)   3.0711 D (AVE)   2.1548 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.0711 D (AVE)   2.1548 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.0711 D (AVE)   2.1548 D ==
==rms of dipole :  0.738E-05 D Dipole : (MAX)   3.0711 D (AVE)   2.1548 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.0711 D (AVE)   2.1548 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.0711 D (AVE)   2.1548 D ==
== Upol   2.3382 kJ/mol ==
  326  672 0.3286( 0.35 0.29 0.35)   -23.32-1185.13  7.77 -1175.52 0.86754 31'18
==rms of dipole :  0.816E-01 D Dipole : (MAX)   3.0629 D (AVE)   2.1551 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0629 D (AVE)   2.1551 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.0629 D (AVE)   2.1551 D ==
==rms of dipole :  0.713E-05 D Dipole : (MAX)   3.0629 D (AVE)   2.1551 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.0629 D (AVE)   2.1551 D ==
==rms of dipole :  0.371E-06 D Dipole : (MAX)   3.0629 D (AVE)   2.1551 D ==
== Upol   2.3399 kJ/mol ==
  327  672 0.3308( 0.35 0.29 0.35)   -23.33-1185.12  7.78 -1175.51 0.86755 31'19
==rms of dipole :  0.816E-01 D Dipole : (MAX)   3.0601 D (AVE)   2.1553 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0601 D (AVE)   2.1553 D ==
==rms of dipole :  0.399E-04 D Dipole : (MAX)   3.0601 D (AVE)   2.1553 D ==
==rms of dipole :  0.710E-05 D Dipole : (MAX)   3.0601 D (AVE)   2.1553 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.0601 D (AVE)   2.1553 D ==
==rms of dipole :  0.367E-06 D Dipole : (MAX)   3.0601 D (AVE)   2.1553 D ==
== Upol   2.3416 kJ/mol ==
  328  672 0.3340( 0.36 0.29 0.35)   -23.34-1185.11  7.78 -1175.51 0.86756 31'19
==rms of dipole :  0.817E-01 D Dipole : (MAX)   3.0610 D (AVE)   2.1556 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.0610 D (AVE)   2.1556 D ==
==rms of dipole :  0.407E-04 D Dipole : (MAX)   3.0610 D (AVE)   2.1556 D ==
==rms of dipole :  0.725E-05 D Dipole : (MAX)   3.0610 D (AVE)   2.1556 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0610 D (AVE)   2.1556 D ==
==rms of dipole :  0.376E-06 D Dipole : (MAX)   3.0610 D (AVE)   2.1556 D ==
== Upol   2.3432 kJ/mol ==
  329  672 0.3373( 0.36 0.29 0.35)   -23.35-1185.10  7.78 -1175.50 0.86756 31'20
==rms of dipole :  0.817E-01 D Dipole : (MAX)   3.0614 D (AVE)   2.1559 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.0614 D (AVE)   2.1559 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.0614 D (AVE)   2.1559 D ==
==rms of dipole :  0.736E-05 D Dipole : (MAX)   3.0614 D (AVE)   2.1559 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.0614 D (AVE)   2.1559 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.0614 D (AVE)   2.1559 D ==
== Upol   2.3447 kJ/mol ==
  330  672 0.3407( 0.37 0.30 0.36)   -23.36-1185.09  7.78 -1175.50 0.86756 31'21
      Msd:   0.093(O)   0.630(H)   0.000(L)   0.000( )   0.000( )    94.1(   93639)
==rms of dipole :  0.817E-01 D Dipole : (MAX)   3.0614 D (AVE)   2.1562 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0614 D (AVE)   2.1562 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.0614 D (AVE)   2.1562 D ==
==rms of dipole :  0.729E-05 D Dipole : (MAX)   3.0614 D (AVE)   2.1562 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.0614 D (AVE)   2.1562 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.0614 D (AVE)   2.1562 D ==
== Upol   2.3462 kJ/mol ==
  331  672 0.3435( 0.37 0.30 0.36)   -23.37-1185.08  7.78 -1175.49 0.86756 31'21
==rms of dipole :  0.818E-01 D Dipole : (MAX)   3.0610 D (AVE)   2.1566 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.0610 D (AVE)   2.1566 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.0610 D (AVE)   2.1566 D ==
==rms of dipole :  0.733E-05 D Dipole : (MAX)   3.0610 D (AVE)   2.1566 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0610 D (AVE)   2.1566 D ==
==rms of dipole :  0.383E-06 D Dipole : (MAX)   3.0610 D (AVE)   2.1566 D ==
== Upol   2.3476 kJ/mol ==
  332  672 0.3458( 0.38 0.30 0.36)   -23.38-1185.07  7.78 -1175.49 0.86755 31'22
==rms of dipole :  0.818E-01 D Dipole : (MAX)   3.0601 D (AVE)   2.1569 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.0601 D (AVE)   2.1569 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.0601 D (AVE)   2.1569 D ==
==rms of dipole :  0.728E-05 D Dipole : (MAX)   3.0601 D (AVE)   2.1569 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.0601 D (AVE)   2.1569 D ==
==rms of dipole :  0.371E-06 D Dipole : (MAX)   3.0601 D (AVE)   2.1569 D ==
== Upol   2.3490 kJ/mol ==
  333  672 0.3477( 0.38 0.30 0.36)   -23.38-1185.05  7.78 -1175.49 0.86755 31'22
==rms of dipole :  0.819E-01 D Dipole : (MAX)   3.0588 D (AVE)   2.1572 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0588 D (AVE)   2.1572 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.0588 D (AVE)   2.1572 D ==
==rms of dipole :  0.739E-05 D Dipole : (MAX)   3.0588 D (AVE)   2.1572 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.0588 D (AVE)   2.1572 D ==
==rms of dipole :  0.385E-06 D Dipole : (MAX)   3.0588 D (AVE)   2.1572 D ==
== Upol   2.3503 kJ/mol ==
  334  672 0.3489( 0.38 0.30 0.36)   -23.39-1185.04  7.78 -1175.48 0.86754 31'23
==rms of dipole :  0.819E-01 D Dipole : (MAX)   3.0571 D (AVE)   2.1576 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0571 D (AVE)   2.1576 D ==
==rms of dipole :  0.407E-04 D Dipole : (MAX)   3.0571 D (AVE)   2.1576 D ==
==rms of dipole :  0.735E-05 D Dipole : (MAX)   3.0571 D (AVE)   2.1576 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.0571 D (AVE)   2.1576 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.0571 D (AVE)   2.1576 D ==
== Upol   2.3516 kJ/mol ==
  335  672 0.3497( 0.38 0.30 0.36)   -23.40-1185.03  7.78 -1175.48 0.86753 31'24
      Msd:   0.096(O)   0.642(H)   0.000(L)   0.000( )   0.000( )    94.1(   93586)
==rms of dipole :  0.820E-01 D Dipole : (MAX)   3.0549 D (AVE)   2.1579 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0549 D (AVE)   2.1579 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.0549 D (AVE)   2.1579 D ==
==rms of dipole :  0.723E-05 D Dipole : (MAX)   3.0549 D (AVE)   2.1579 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.0549 D (AVE)   2.1579 D ==
==rms of dipole :  0.377E-06 D Dipole : (MAX)   3.0549 D (AVE)   2.1579 D ==
== Upol   2.3528 kJ/mol ==
  336  672 0.3501( 0.38 0.30 0.36)   -23.41-1185.02  7.78 -1175.47 0.86753 31'24
==rms of dipole :  0.820E-01 D Dipole : (MAX)   3.0523 D (AVE)   2.1583 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0523 D (AVE)   2.1583 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.0523 D (AVE)   2.1583 D ==
==rms of dipole :  0.729E-05 D Dipole : (MAX)   3.0523 D (AVE)   2.1583 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.0523 D (AVE)   2.1583 D ==
==rms of dipole :  0.383E-06 D Dipole : (MAX)   3.0523 D (AVE)   2.1583 D ==
== Upol   2.3540 kJ/mol ==
  337  672 0.3501( 0.39 0.30 0.36)   -23.42-1185.01  7.78 -1175.47 0.86752 31'25
==rms of dipole :  0.821E-01 D Dipole : (MAX)   3.0492 D (AVE)   2.1586 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0492 D (AVE)   2.1586 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.0492 D (AVE)   2.1586 D ==
==rms of dipole :  0.709E-05 D Dipole : (MAX)   3.0492 D (AVE)   2.1586 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.0492 D (AVE)   2.1586 D ==
==rms of dipole :  0.370E-06 D Dipole : (MAX)   3.0492 D (AVE)   2.1586 D ==
== Upol   2.3552 kJ/mol ==
  338  672 0.3498( 0.39 0.30 0.36)   -23.42-1185.00  7.78 -1175.47 0.86752 31'25
==rms of dipole :  0.821E-01 D Dipole : (MAX)   3.0456 D (AVE)   2.1590 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.0456 D (AVE)   2.1590 D ==
==rms of dipole :  0.401E-04 D Dipole : (MAX)   3.0456 D (AVE)   2.1590 D ==
==rms of dipole :  0.707E-05 D Dipole : (MAX)   3.0456 D (AVE)   2.1590 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.0456 D (AVE)   2.1590 D ==
==rms of dipole :  0.368E-06 D Dipole : (MAX)   3.0456 D (AVE)   2.1590 D ==
== Upol   2.3563 kJ/mol ==
  339  672 0.3490( 0.39 0.30 0.36)   -23.43-1185.00  7.78 -1175.47 0.86751 31'26
==rms of dipole :  0.821E-01 D Dipole : (MAX)   3.0416 D (AVE)   2.1594 D ==
==rms of dipole :  0.279E-03 D Dipole : (MAX)   3.0416 D (AVE)   2.1594 D ==
==rms of dipole :  0.400E-04 D Dipole : (MAX)   3.0416 D (AVE)   2.1594 D ==
==rms of dipole :  0.720E-05 D Dipole : (MAX)   3.0416 D (AVE)   2.1594 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.0416 D (AVE)   2.1594 D ==
==rms of dipole :  0.380E-06 D Dipole : (MAX)   3.0416 D (AVE)   2.1594 D ==
== Upol   2.3573 kJ/mol ==
  340  672 0.3476( 0.39 0.30 0.36)   -23.44-1184.99  7.78 -1175.47 0.86751 31'26
      Msd:   0.098(O)   0.655(H)   0.000(L)   0.000( )   0.000( )    94.1(   93432)
==rms of dipole :  0.822E-01 D Dipole : (MAX)   3.0371 D (AVE)   2.1598 D ==
==rms of dipole :  0.279E-03 D Dipole : (MAX)   3.0371 D (AVE)   2.1598 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.0371 D (AVE)   2.1598 D ==
==rms of dipole :  0.724E-05 D Dipole : (MAX)   3.0371 D (AVE)   2.1598 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0371 D (AVE)   2.1598 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.0371 D (AVE)   2.1598 D ==
== Upol   2.3584 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  341  672 0.3457( 0.39 0.29 0.35)   -23.45-1184.98  7.78 -1175.47 0.86751 31'27
==rms of dipole :  0.822E-01 D Dipole : (MAX)   3.0322 D (AVE)   2.1602 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.0322 D (AVE)   2.1602 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.0321 D (AVE)   2.1602 D ==
==rms of dipole :  0.724E-05 D Dipole : (MAX)   3.0321 D (AVE)   2.1602 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.0321 D (AVE)   2.1602 D ==
==rms of dipole :  0.372E-06 D Dipole : (MAX)   3.0321 D (AVE)   2.1602 D ==
== Upol   2.3594 kJ/mol ==
  342  672 0.3434( 0.39 0.29 0.35)   -23.45-1184.98  7.78 -1175.46 0.86751 31'28
==rms of dipole :  0.823E-01 D Dipole : (MAX)   3.0267 D (AVE)   2.1606 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0267 D (AVE)   2.1606 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.0267 D (AVE)   2.1606 D ==
==rms of dipole :  0.721E-05 D Dipole : (MAX)   3.0267 D (AVE)   2.1606 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.0267 D (AVE)   2.1606 D ==
==rms of dipole :  0.371E-06 D Dipole : (MAX)   3.0267 D (AVE)   2.1606 D ==
== Upol   2.3603 kJ/mol ==
  343  673 0.3406( 0.39 0.29 0.34)   -23.46-1184.97  7.79 -1175.47 0.86751 31'28
==rms of dipole :  0.823E-01 D Dipole : (MAX)   3.0208 D (AVE)   2.1609 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.0208 D (AVE)   2.1609 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.0208 D (AVE)   2.1609 D ==
==rms of dipole :  0.738E-05 D Dipole : (MAX)   3.0208 D (AVE)   2.1609 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.0208 D (AVE)   2.1609 D ==
==rms of dipole :  0.383E-06 D Dipole : (MAX)   3.0208 D (AVE)   2.1609 D ==
== Upol   2.3612 kJ/mol ==
  344  673 0.3375( 0.39 0.28 0.33)   -23.47-1184.97  7.79 -1175.47 0.86751 31'29
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.0145 D (AVE)   2.1613 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.0145 D (AVE)   2.1613 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.0145 D (AVE)   2.1613 D ==
==rms of dipole :  0.743E-05 D Dipole : (MAX)   3.0145 D (AVE)   2.1613 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.0145 D (AVE)   2.1613 D ==
==rms of dipole :  0.398E-06 D Dipole : (MAX)   3.0145 D (AVE)   2.1613 D ==
== Upol   2.3621 kJ/mol ==
  345  673 0.3342( 0.39 0.28 0.33)   -23.47-1184.96  7.79 -1175.47 0.86751 31'29
      Msd:   0.101(O)   0.667(H)   0.000(L)   0.000( )   0.000( )    94.1(   93497)
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.0076 D (AVE)   2.1617 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0076 D (AVE)   2.1617 D ==
==rms of dipole :  0.400E-04 D Dipole : (MAX)   3.0076 D (AVE)   2.1617 D ==
==rms of dipole :  0.722E-05 D Dipole : (MAX)   3.0076 D (AVE)   2.1617 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.0076 D (AVE)   2.1617 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.0076 D (AVE)   2.1617 D ==
== Upol   2.3629 kJ/mol ==
  346  673 0.3308( 0.39 0.28 0.32)   -23.48-1184.96  7.79 -1175.47 0.86751 31'30
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.0076 D (AVE)   2.1621 D ==
==rms of dipole :  0.278E-03 D Dipole : (MAX)   3.0076 D (AVE)   2.1621 D ==
==rms of dipole :  0.390E-04 D Dipole : (MAX)   3.0076 D (AVE)   2.1621 D ==
==rms of dipole :  0.704E-05 D Dipole : (MAX)   3.0076 D (AVE)   2.1621 D ==
==rms of dipole :  0.155E-05 D Dipole : (MAX)   3.0076 D (AVE)   2.1621 D ==
==rms of dipole :  0.363E-06 D Dipole : (MAX)   3.0076 D (AVE)   2.1621 D ==
== Upol   2.3638 kJ/mol ==
  347  673 0.3279( 0.39 0.27 0.32)   -23.49-1184.96  7.79 -1175.47 0.86751 31'31
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.0181 D (AVE)   2.1625 D ==
==rms of dipole :  0.274E-03 D Dipole : (MAX)   3.0181 D (AVE)   2.1625 D ==
==rms of dipole :  0.390E-04 D Dipole : (MAX)   3.0181 D (AVE)   2.1625 D ==
==rms of dipole :  0.710E-05 D Dipole : (MAX)   3.0181 D (AVE)   2.1625 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.0181 D (AVE)   2.1625 D ==
==rms of dipole :  0.372E-06 D Dipole : (MAX)   3.0181 D (AVE)   2.1625 D ==
== Upol   2.3645 kJ/mol ==
  348  673 0.3253( 0.39 0.27 0.31)   -23.49-1184.96  7.79 -1175.48 0.86752 31'31
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.0286 D (AVE)   2.1629 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.0286 D (AVE)   2.1629 D ==
==rms of dipole :  0.400E-04 D Dipole : (MAX)   3.0286 D (AVE)   2.1629 D ==
==rms of dipole :  0.725E-05 D Dipole : (MAX)   3.0286 D (AVE)   2.1629 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0286 D (AVE)   2.1629 D ==
==rms of dipole :  0.388E-06 D Dipole : (MAX)   3.0286 D (AVE)   2.1629 D ==
== Upol   2.3653 kJ/mol ==
  349  673 0.3232( 0.39 0.27 0.31)   -23.50-1184.97  7.79 -1175.48 0.86752 31'32
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.0390 D (AVE)   2.1633 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0390 D (AVE)   2.1633 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.0390 D (AVE)   2.1633 D ==
==rms of dipole :  0.738E-05 D Dipole : (MAX)   3.0390 D (AVE)   2.1633 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.0390 D (AVE)   2.1633 D ==
==rms of dipole :  0.390E-06 D Dipole : (MAX)   3.0390 D (AVE)   2.1633 D ==
== Upol   2.3660 kJ/mol ==
  350  673 0.3214( 0.39 0.26 0.31)   -23.50-1184.97  7.79 -1175.49 0.86753 31'32
      Msd:   0.104(O)   0.679(H)   0.000(L)   0.000( )   0.000( )    94.1(   93677)
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.0492 D (AVE)   2.1637 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.0492 D (AVE)   2.1637 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.0492 D (AVE)   2.1637 D ==
==rms of dipole :  0.730E-05 D Dipole : (MAX)   3.0492 D (AVE)   2.1637 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.0492 D (AVE)   2.1637 D ==
==rms of dipole :  0.370E-06 D Dipole : (MAX)   3.0492 D (AVE)   2.1637 D ==
== Upol   2.3666 kJ/mol ==
  351  673 0.3200( 0.39 0.26 0.31)   -23.51-1184.98  7.79 -1175.50 0.86753 31'33
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.0594 D (AVE)   2.1641 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.0594 D (AVE)   2.1641 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.0594 D (AVE)   2.1641 D ==
==rms of dipole :  0.730E-05 D Dipole : (MAX)   3.0594 D (AVE)   2.1641 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0594 D (AVE)   2.1641 D ==
==rms of dipole :  0.380E-06 D Dipole : (MAX)   3.0594 D (AVE)   2.1641 D ==
== Upol   2.3672 kJ/mol ==
  352  673 0.3188( 0.39 0.25 0.31)   -23.52-1184.99  7.79 -1175.51 0.86754 31'33
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.0694 D (AVE)   2.1645 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.0694 D (AVE)   2.1645 D ==
==rms of dipole :  0.405E-04 D Dipole : (MAX)   3.0694 D (AVE)   2.1645 D ==
==rms of dipole :  0.724E-05 D Dipole : (MAX)   3.0694 D (AVE)   2.1645 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0694 D (AVE)   2.1645 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.0694 D (AVE)   2.1645 D ==
== Upol   2.3678 kJ/mol ==
  353  673 0.3180( 0.40 0.25 0.31)   -23.52-1185.00  7.80 -1175.52 0.86754 31'34
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.0792 D (AVE)   2.1649 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.0792 D (AVE)   2.1649 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.0792 D (AVE)   2.1649 D ==
==rms of dipole :  0.716E-05 D Dipole : (MAX)   3.0792 D (AVE)   2.1649 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.0792 D (AVE)   2.1649 D ==
==rms of dipole :  0.372E-06 D Dipole : (MAX)   3.0792 D (AVE)   2.1649 D ==
== Upol   2.3684 kJ/mol ==
  354  673 0.3180( 0.40 0.24 0.32)   -23.52-1185.00  7.80 -1175.53 0.86755 31'35
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0887 D (AVE)   2.1653 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.0887 D (AVE)   2.1653 D ==
==rms of dipole :  0.401E-04 D Dipole : (MAX)   3.0887 D (AVE)   2.1653 D ==
==rms of dipole :  0.713E-05 D Dipole : (MAX)   3.0887 D (AVE)   2.1653 D ==
==rms of dipole :  0.158E-05 D Dipole : (MAX)   3.0887 D (AVE)   2.1653 D ==
==rms of dipole :  0.360E-06 D Dipole : (MAX)   3.0887 D (AVE)   2.1653 D ==
== Upol   2.3689 kJ/mol ==
  355  673 0.3186( 0.40 0.24 0.32)   -23.53-1185.02  7.80 -1175.54 0.86756 31'35
      Msd:   0.106(O)   0.691(H)   0.000(L)   0.000( )   0.000( )    94.1(   93466)
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0980 D (AVE)   2.1657 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0980 D (AVE)   2.1657 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.0980 D (AVE)   2.1657 D ==
==rms of dipole :  0.718E-05 D Dipole : (MAX)   3.0980 D (AVE)   2.1657 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.0980 D (AVE)   2.1657 D ==
==rms of dipole :  0.372E-06 D Dipole : (MAX)   3.0980 D (AVE)   2.1657 D ==
== Upol   2.3693 kJ/mol ==
  356  673 0.3205( 0.40 0.23 0.32)   -23.53-1185.03  7.80 -1175.55 0.86756 31'36
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.1070 D (AVE)   2.1661 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.1070 D (AVE)   2.1661 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.1070 D (AVE)   2.1661 D ==
==rms of dipole :  0.749E-05 D Dipole : (MAX)   3.1070 D (AVE)   2.1661 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.1070 D (AVE)   2.1661 D ==
==rms of dipole :  0.394E-06 D Dipole : (MAX)   3.1070 D (AVE)   2.1661 D ==
== Upol   2.3697 kJ/mol ==
  357  673 0.3230( 0.41 0.24 0.33)   -23.54-1185.04  7.80 -1175.57 0.86756 31'36
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.1155 D (AVE)   2.1665 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.1155 D (AVE)   2.1665 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.1155 D (AVE)   2.1665 D ==
==rms of dipole :  0.738E-05 D Dipole : (MAX)   3.1155 D (AVE)   2.1665 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.1155 D (AVE)   2.1665 D ==
==rms of dipole :  0.377E-06 D Dipole : (MAX)   3.1155 D (AVE)   2.1665 D ==
== Upol   2.3701 kJ/mol ==
  358  673 0.3257( 0.41 0.24 0.33)   -23.54-1185.06  7.81 -1175.58 0.86757 31'37
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.1236 D (AVE)   2.1668 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.1236 D (AVE)   2.1668 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.1236 D (AVE)   2.1668 D ==
==rms of dipole :  0.720E-05 D Dipole : (MAX)   3.1236 D (AVE)   2.1668 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.1236 D (AVE)   2.1668 D ==
==rms of dipole :  0.362E-06 D Dipole : (MAX)   3.1236 D (AVE)   2.1668 D ==
== Upol   2.3704 kJ/mol ==
  359  673 0.3280( 0.41 0.24 0.33)   -23.54-1185.07  7.81 -1175.59 0.86757 31'38
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.1310 D (AVE)   2.1672 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.1310 D (AVE)   2.1672 D ==
==rms of dipole :  0.419E-04 D Dipole : (MAX)   3.1310 D (AVE)   2.1672 D ==
==rms of dipole :  0.745E-05 D Dipole : (MAX)   3.1310 D (AVE)   2.1672 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.1310 D (AVE)   2.1672 D ==
==rms of dipole :  0.385E-06 D Dipole : (MAX)   3.1310 D (AVE)   2.1672 D ==
== Upol   2.3706 kJ/mol ==
  360  673 0.3295( 0.41 0.24 0.33)   -23.55-1185.09  7.81 -1175.61 0.86758 31'38
      Msd:   0.109(O)   0.703(H)   0.000(L)   0.000( )   0.000( )    94.0(   93495)
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.1378 D (AVE)   2.1676 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.1378 D (AVE)   2.1676 D ==
==rms of dipole :  0.426E-04 D Dipole : (MAX)   3.1378 D (AVE)   2.1676 D ==
==rms of dipole :  0.760E-05 D Dipole : (MAX)   3.1378 D (AVE)   2.1676 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.1378 D (AVE)   2.1676 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.1378 D (AVE)   2.1676 D ==
== Upol   2.3707 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  361  673 0.3299( 0.41 0.25 0.33)   -23.55-1185.10  7.82 -1175.62 0.86758 31'39
==rms of dipole :  0.831E-01 D Dipole : (MAX)   3.1438 D (AVE)   2.1679 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.1438 D (AVE)   2.1679 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.1438 D (AVE)   2.1679 D ==
==rms of dipole :  0.738E-05 D Dipole : (MAX)   3.1438 D (AVE)   2.1679 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.1438 D (AVE)   2.1679 D ==
==rms of dipole :  0.384E-06 D Dipole : (MAX)   3.1438 D (AVE)   2.1679 D ==
== Upol   2.3708 kJ/mol ==
  362  673 0.3296( 0.41 0.25 0.33)   -23.55-1185.12  7.82 -1175.64 0.86758 31'39
==rms of dipole :  0.831E-01 D Dipole : (MAX)   3.1489 D (AVE)   2.1683 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.1489 D (AVE)   2.1683 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.1489 D (AVE)   2.1683 D ==
==rms of dipole :  0.738E-05 D Dipole : (MAX)   3.1489 D (AVE)   2.1683 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.1489 D (AVE)   2.1683 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.1489 D (AVE)   2.1683 D ==
== Upol   2.3709 kJ/mol ==
  363  673 0.3291( 0.41 0.25 0.33)   -23.55-1185.14  7.83 -1175.65 0.86759 31'40
==rms of dipole :  0.831E-01 D Dipole : (MAX)   3.1531 D (AVE)   2.1686 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.1531 D (AVE)   2.1686 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.1531 D (AVE)   2.1686 D ==
==rms of dipole :  0.742E-05 D Dipole : (MAX)   3.1531 D (AVE)   2.1686 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.1531 D (AVE)   2.1686 D ==
==rms of dipole :  0.386E-06 D Dipole : (MAX)   3.1531 D (AVE)   2.1686 D ==
== Upol   2.3708 kJ/mol ==
  364  673 0.3286( 0.41 0.25 0.33)   -23.55-1185.16  7.83 -1175.67 0.86759 31'40
==rms of dipole :  0.831E-01 D Dipole : (MAX)   3.1561 D (AVE)   2.1690 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.1561 D (AVE)   2.1690 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.1561 D (AVE)   2.1690 D ==
==rms of dipole :  0.725E-05 D Dipole : (MAX)   3.1561 D (AVE)   2.1690 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.1561 D (AVE)   2.1690 D ==
==rms of dipole :  0.385E-06 D Dipole : (MAX)   3.1561 D (AVE)   2.1690 D ==
== Upol   2.3708 kJ/mol ==
  365  673 0.3284( 0.40 0.25 0.33)   -23.56-1185.18  7.84 -1175.69 0.86760 31'41
      Msd:   0.112(O)   0.715(H)   0.000(L)   0.000( )   0.000( )    94.0(   93395)
==rms of dipole :  0.831E-01 D Dipole : (MAX)   3.1581 D (AVE)   2.1693 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.1581 D (AVE)   2.1693 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.1581 D (AVE)   2.1693 D ==
==rms of dipole :  0.739E-05 D Dipole : (MAX)   3.1581 D (AVE)   2.1693 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.1581 D (AVE)   2.1693 D ==
==rms of dipole :  0.390E-06 D Dipole : (MAX)   3.1581 D (AVE)   2.1693 D ==
== Upol   2.3707 kJ/mol ==
  366  673 0.3281( 0.40 0.26 0.33)   -23.56-1185.19  7.84 -1175.70 0.86760 31'42
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.1589 D (AVE)   2.1696 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.1589 D (AVE)   2.1696 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.1589 D (AVE)   2.1696 D ==
==rms of dipole :  0.732E-05 D Dipole : (MAX)   3.1589 D (AVE)   2.1696 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.1589 D (AVE)   2.1696 D ==
==rms of dipole :  0.372E-06 D Dipole : (MAX)   3.1589 D (AVE)   2.1696 D ==
== Upol   2.3705 kJ/mol ==
  367  673 0.3275( 0.40 0.26 0.32)   -23.56-1185.21  7.85 -1175.71 0.86761 31'42
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.1586 D (AVE)   2.1700 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1586 D (AVE)   2.1700 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.1586 D (AVE)   2.1700 D ==
==rms of dipole :  0.732E-05 D Dipole : (MAX)   3.1586 D (AVE)   2.1700 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.1586 D (AVE)   2.1700 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.1586 D (AVE)   2.1700 D ==
== Upol   2.3704 kJ/mol ==
  368  673 0.3265( 0.39 0.26 0.32)   -23.56-1185.22  7.85 -1175.73 0.86761 31'43
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.1573 D (AVE)   2.1703 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.1573 D (AVE)   2.1703 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.1573 D (AVE)   2.1703 D ==
==rms of dipole :  0.750E-05 D Dipole : (MAX)   3.1573 D (AVE)   2.1703 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.1573 D (AVE)   2.1703 D ==
==rms of dipole :  0.400E-06 D Dipole : (MAX)   3.1573 D (AVE)   2.1703 D ==
== Upol   2.3702 kJ/mol ==
  369  673 0.3247( 0.39 0.26 0.32)   -23.56-1185.24  7.86 -1175.74 0.86762 31'43
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.1549 D (AVE)   2.1706 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.1549 D (AVE)   2.1706 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.1549 D (AVE)   2.1706 D ==
==rms of dipole :  0.742E-05 D Dipole : (MAX)   3.1549 D (AVE)   2.1706 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.1549 D (AVE)   2.1706 D ==
==rms of dipole :  0.393E-06 D Dipole : (MAX)   3.1549 D (AVE)   2.1706 D ==
== Upol   2.3700 kJ/mol ==
  370  673 0.3223( 0.38 0.27 0.32)   -23.56-1185.25  7.86 -1175.74 0.86763 31'44
      Msd:   0.115(O)   0.726(H)   0.000(L)   0.000( )   0.000( )    94.1(   93380)
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.1516 D (AVE)   2.1709 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.1516 D (AVE)   2.1709 D ==
==rms of dipole :  0.405E-04 D Dipole : (MAX)   3.1516 D (AVE)   2.1709 D ==
==rms of dipole :  0.720E-05 D Dipole : (MAX)   3.1516 D (AVE)   2.1709 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.1516 D (AVE)   2.1709 D ==
==rms of dipole :  0.370E-06 D Dipole : (MAX)   3.1516 D (AVE)   2.1709 D ==
== Upol   2.3697 kJ/mol ==
  371  673 0.3195( 0.38 0.27 0.31)   -23.56-1185.26  7.87 -1175.75 0.86764 31'45
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.1474 D (AVE)   2.1712 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.1474 D (AVE)   2.1712 D ==
==rms of dipole :  0.391E-04 D Dipole : (MAX)   3.1474 D (AVE)   2.1712 D ==
==rms of dipole :  0.700E-05 D Dipole : (MAX)   3.1474 D (AVE)   2.1712 D ==
==rms of dipole :  0.156E-05 D Dipole : (MAX)   3.1474 D (AVE)   2.1712 D ==
==rms of dipole :  0.358E-06 D Dipole : (MAX)   3.1474 D (AVE)   2.1712 D ==
== Upol   2.3695 kJ/mol ==
  372  673 0.3161( 0.37 0.27 0.31)   -23.56-1185.26  7.88 -1175.76 0.86765 31'45
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.1424 D (AVE)   2.1714 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1424 D (AVE)   2.1714 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.1424 D (AVE)   2.1714 D ==
==rms of dipole :  0.712E-05 D Dipole : (MAX)   3.1424 D (AVE)   2.1714 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.1424 D (AVE)   2.1714 D ==
==rms of dipole :  0.366E-06 D Dipole : (MAX)   3.1424 D (AVE)   2.1714 D ==
== Upol   2.3692 kJ/mol ==
  373  673 0.3128( 0.37 0.27 0.30)   -23.55-1185.27  7.88 -1175.76 0.86767 31'46
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.1368 D (AVE)   2.1717 D ==
==rms of dipole :  0.293E-03 D Dipole : (MAX)   3.1368 D (AVE)   2.1717 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.1368 D (AVE)   2.1717 D ==
==rms of dipole :  0.744E-05 D Dipole : (MAX)   3.1368 D (AVE)   2.1717 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.1368 D (AVE)   2.1717 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.1368 D (AVE)   2.1717 D ==
== Upol   2.3690 kJ/mol ==
  374  672 0.3094( 0.36 0.27 0.30)   -23.55-1185.27  7.89 -1175.76 0.86769 31'46
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.1306 D (AVE)   2.1720 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.1306 D (AVE)   2.1720 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.1306 D (AVE)   2.1720 D ==
==rms of dipole :  0.738E-05 D Dipole : (MAX)   3.1306 D (AVE)   2.1720 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.1306 D (AVE)   2.1720 D ==
==rms of dipole :  0.385E-06 D Dipole : (MAX)   3.1306 D (AVE)   2.1720 D ==
== Upol   2.3687 kJ/mol ==
  375  672 0.3064( 0.36 0.27 0.29)   -23.55-1185.28  7.90 -1175.76 0.86771 31'47
      Msd:   0.117(O)   0.738(H)   0.000(L)   0.000( )   0.000( )    94.1(   93141)
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.1355 D (AVE)   2.1722 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.1355 D (AVE)   2.1722 D ==
==rms of dipole :  0.397E-04 D Dipole : (MAX)   3.1355 D (AVE)   2.1722 D ==
==rms of dipole :  0.705E-05 D Dipole : (MAX)   3.1355 D (AVE)   2.1722 D ==
==rms of dipole :  0.155E-05 D Dipole : (MAX)   3.1355 D (AVE)   2.1722 D ==
==rms of dipole :  0.352E-06 D Dipole : (MAX)   3.1355 D (AVE)   2.1722 D ==
== Upol   2.3685 kJ/mol ==
  376  672 0.3040( 0.35 0.27 0.29)   -23.55-1185.28  7.91 -1175.76 0.86774 31'47
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.1453 D (AVE)   2.1725 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.1453 D (AVE)   2.1725 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.1453 D (AVE)   2.1725 D ==
==rms of dipole :  0.714E-05 D Dipole : (MAX)   3.1453 D (AVE)   2.1725 D ==
==rms of dipole :  0.157E-05 D Dipole : (MAX)   3.1453 D (AVE)   2.1725 D ==
==rms of dipole :  0.355E-06 D Dipole : (MAX)   3.1453 D (AVE)   2.1725 D ==
== Upol   2.3682 kJ/mol ==
  377  672 0.3023( 0.35 0.27 0.28)   -23.55-1185.28  7.92 -1175.75 0.86776 31'48
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.1546 D (AVE)   2.1727 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.1546 D (AVE)   2.1727 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.1546 D (AVE)   2.1727 D ==
==rms of dipole :  0.735E-05 D Dipole : (MAX)   3.1546 D (AVE)   2.1727 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.1546 D (AVE)   2.1727 D ==
==rms of dipole :  0.369E-06 D Dipole : (MAX)   3.1546 D (AVE)   2.1727 D ==
== Upol   2.3679 kJ/mol ==
  378  672 0.3015( 0.35 0.28 0.28)   -23.55-1185.28  7.92 -1175.74 0.86779 31'49
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.1634 D (AVE)   2.1729 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.1634 D (AVE)   2.1729 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.1634 D (AVE)   2.1729 D ==
==rms of dipole :  0.741E-05 D Dipole : (MAX)   3.1634 D (AVE)   2.1729 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.1634 D (AVE)   2.1729 D ==
==rms of dipole :  0.385E-06 D Dipole : (MAX)   3.1634 D (AVE)   2.1729 D ==
== Upol   2.3676 kJ/mol ==
  379  672 0.3018( 0.35 0.28 0.28)   -23.55-1185.28  7.93 -1175.74 0.86783 31'49
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1716 D (AVE)   2.1731 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.1716 D (AVE)   2.1731 D ==
==rms of dipole :  0.418E-04 D Dipole : (MAX)   3.1716 D (AVE)   2.1731 D ==
==rms of dipole :  0.762E-05 D Dipole : (MAX)   3.1716 D (AVE)   2.1731 D ==
==rms of dipole :  0.172E-05 D Dipole : (MAX)   3.1716 D (AVE)   2.1731 D ==
==rms of dipole :  0.396E-06 D Dipole : (MAX)   3.1716 D (AVE)   2.1731 D ==
== Upol   2.3673 kJ/mol ==
  380  672 0.3031( 0.35 0.28 0.29)   -23.54-1185.28  7.94 -1175.73 0.86786 31'50
      Msd:   0.120(O)   0.749(H)   0.000(L)   0.000( )   0.000( )    94.1(   93398)
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1794 D (AVE)   2.1733 D ==
==rms of dipole :  0.302E-03 D Dipole : (MAX)   3.1794 D (AVE)   2.1733 D ==
==rms of dipole :  0.435E-04 D Dipole : (MAX)   3.1794 D (AVE)   2.1733 D ==
==rms of dipole :  0.789E-05 D Dipole : (MAX)   3.1794 D (AVE)   2.1733 D ==
==rms of dipole :  0.178E-05 D Dipole : (MAX)   3.1794 D (AVE)   2.1733 D ==
==rms of dipole :  0.411E-06 D Dipole : (MAX)   3.1794 D (AVE)   2.1733 D ==
== Upol   2.3670 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  381  672 0.3052( 0.35 0.28 0.29)   -23.54-1185.28  7.95 -1175.72 0.86789 31'50
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.1866 D (AVE)   2.1734 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.1866 D (AVE)   2.1734 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.1866 D (AVE)   2.1734 D ==
==rms of dipole :  0.734E-05 D Dipole : (MAX)   3.1866 D (AVE)   2.1734 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.1866 D (AVE)   2.1734 D ==
==rms of dipole :  0.370E-06 D Dipole : (MAX)   3.1866 D (AVE)   2.1734 D ==
== Upol   2.3666 kJ/mol ==
  382  672 0.3083( 0.35 0.28 0.30)   -23.54-1185.28  7.96 -1175.71 0.86793 31'51
==rms of dipole :  0.823E-01 D Dipole : (MAX)   3.1932 D (AVE)   2.1736 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.1932 D (AVE)   2.1736 D ==
==rms of dipole :  0.407E-04 D Dipole : (MAX)   3.1932 D (AVE)   2.1736 D ==
==rms of dipole :  0.720E-05 D Dipole : (MAX)   3.1932 D (AVE)   2.1736 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.1932 D (AVE)   2.1736 D ==
==rms of dipole :  0.362E-06 D Dipole : (MAX)   3.1932 D (AVE)   2.1736 D ==
== Upol   2.3663 kJ/mol ==
  383  672 0.3119( 0.35 0.28 0.30)   -23.54-1185.28  7.96 -1175.70 0.86796 31'52
==rms of dipole :  0.823E-01 D Dipole : (MAX)   3.1994 D (AVE)   2.1738 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.1994 D (AVE)   2.1738 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.1994 D (AVE)   2.1738 D ==
==rms of dipole :  0.733E-05 D Dipole : (MAX)   3.1994 D (AVE)   2.1738 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.1994 D (AVE)   2.1738 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.1994 D (AVE)   2.1738 D ==
== Upol   2.3659 kJ/mol ==
  384  672 0.3156( 0.35 0.29 0.31)   -23.54-1185.28  7.97 -1175.69 0.86798 31'52
==rms of dipole :  0.822E-01 D Dipole : (MAX)   3.2049 D (AVE)   2.1739 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.2049 D (AVE)   2.1739 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.2049 D (AVE)   2.1739 D ==
==rms of dipole :  0.748E-05 D Dipole : (MAX)   3.2049 D (AVE)   2.1739 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.2049 D (AVE)   2.1739 D ==
==rms of dipole :  0.397E-06 D Dipole : (MAX)   3.2049 D (AVE)   2.1739 D ==
== Upol   2.3655 kJ/mol ==
  385  672 0.3193( 0.35 0.29 0.32)   -23.53-1185.27  7.98 -1175.67 0.86801 31'53
      Msd:   0.123(O)   0.760(H)   0.000(L)   0.000( )   0.000( )    94.1(   93514)
==rms of dipole :  0.822E-01 D Dipole : (MAX)   3.2099 D (AVE)   2.1740 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.2100 D (AVE)   2.1740 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.2100 D (AVE)   2.1740 D ==
==rms of dipole :  0.739E-05 D Dipole : (MAX)   3.2100 D (AVE)   2.1740 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.2100 D (AVE)   2.1740 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.2100 D (AVE)   2.1740 D ==
== Upol   2.3650 kJ/mol ==
  386  672 0.3226( 0.35 0.29 0.32)   -23.53-1185.27  7.99 -1175.66 0.86803 31'53
==rms of dipole :  0.821E-01 D Dipole : (MAX)   3.2144 D (AVE)   2.1742 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.2144 D (AVE)   2.1742 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.2144 D (AVE)   2.1742 D ==
==rms of dipole :  0.728E-05 D Dipole : (MAX)   3.2144 D (AVE)   2.1742 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.2144 D (AVE)   2.1742 D ==
==rms of dipole :  0.374E-06 D Dipole : (MAX)   3.2144 D (AVE)   2.1742 D ==
== Upol   2.3646 kJ/mol ==
  387  672 0.3256( 0.35 0.30 0.33)   -23.53-1185.26  8.00 -1175.64 0.86805 31'54
==rms of dipole :  0.820E-01 D Dipole : (MAX)   3.2183 D (AVE)   2.1743 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.2183 D (AVE)   2.1743 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.2183 D (AVE)   2.1743 D ==
==rms of dipole :  0.730E-05 D Dipole : (MAX)   3.2183 D (AVE)   2.1743 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.2183 D (AVE)   2.1743 D ==
==rms of dipole :  0.374E-06 D Dipole : (MAX)   3.2183 D (AVE)   2.1743 D ==
== Upol   2.3641 kJ/mol ==
  388  672 0.3281( 0.35 0.30 0.33)   -23.52-1185.25  8.00 -1175.63 0.86807 31'54
==rms of dipole :  0.820E-01 D Dipole : (MAX)   3.2216 D (AVE)   2.1744 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.2216 D (AVE)   2.1744 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.2216 D (AVE)   2.1744 D ==
==rms of dipole :  0.729E-05 D Dipole : (MAX)   3.2216 D (AVE)   2.1744 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.2216 D (AVE)   2.1744 D ==
==rms of dipole :  0.369E-06 D Dipole : (MAX)   3.2216 D (AVE)   2.1744 D ==
== Upol   2.3637 kJ/mol ==
  389  671 0.3304( 0.36 0.31 0.33)   -23.52-1185.25  8.01 -1175.61 0.86808 31'55
==rms of dipole :  0.819E-01 D Dipole : (MAX)   3.2243 D (AVE)   2.1745 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.2243 D (AVE)   2.1745 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.2243 D (AVE)   2.1745 D ==
==rms of dipole :  0.732E-05 D Dipole : (MAX)   3.2243 D (AVE)   2.1745 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.2243 D (AVE)   2.1745 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.2243 D (AVE)   2.1745 D ==
== Upol   2.3632 kJ/mol ==
  390  671 0.3322( 0.36 0.31 0.33)   -23.52-1185.24  8.02 -1175.59 0.86809 31'56
      Msd:   0.126(O)   0.771(H)   0.000(L)   0.000( )   0.000( )    94.1(   93575)
==rms of dipole :  0.818E-01 D Dipole : (MAX)   3.2263 D (AVE)   2.1746 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.2263 D (AVE)   2.1746 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.2263 D (AVE)   2.1746 D ==
==rms of dipole :  0.740E-05 D Dipole : (MAX)   3.2263 D (AVE)   2.1746 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.2263 D (AVE)   2.1746 D ==
==rms of dipole :  0.391E-06 D Dipole : (MAX)   3.2263 D (AVE)   2.1746 D ==
== Upol   2.3627 kJ/mol ==
  391  671 0.3337( 0.36 0.31 0.33)   -23.51-1185.23  8.03 -1175.57 0.86810 31'56
==rms of dipole :  0.818E-01 D Dipole : (MAX)   3.2278 D (AVE)   2.1747 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.2278 D (AVE)   2.1747 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.2278 D (AVE)   2.1747 D ==
==rms of dipole :  0.755E-05 D Dipole : (MAX)   3.2278 D (AVE)   2.1747 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.2278 D (AVE)   2.1747 D ==
==rms of dipole :  0.399E-06 D Dipole : (MAX)   3.2278 D (AVE)   2.1747 D ==
== Upol   2.3623 kJ/mol ==
  392  671 0.3351( 0.36 0.31 0.33)   -23.51-1185.21  8.03 -1175.55 0.86811 31'57
==rms of dipole :  0.817E-01 D Dipole : (MAX)   3.2287 D (AVE)   2.1747 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.2287 D (AVE)   2.1747 D ==
==rms of dipole :  0.407E-04 D Dipole : (MAX)   3.2287 D (AVE)   2.1747 D ==
==rms of dipole :  0.729E-05 D Dipole : (MAX)   3.2287 D (AVE)   2.1747 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.2287 D (AVE)   2.1747 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.2287 D (AVE)   2.1747 D ==
== Upol   2.3618 kJ/mol ==
  393  671 0.3362( 0.36 0.32 0.33)   -23.50-1185.20  8.04 -1175.53 0.86812 31'57
==rms of dipole :  0.816E-01 D Dipole : (MAX)   3.2289 D (AVE)   2.1748 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.2289 D (AVE)   2.1748 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.2289 D (AVE)   2.1748 D ==
==rms of dipole :  0.718E-05 D Dipole : (MAX)   3.2289 D (AVE)   2.1748 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.2289 D (AVE)   2.1748 D ==
==rms of dipole :  0.373E-06 D Dipole : (MAX)   3.2289 D (AVE)   2.1748 D ==
== Upol   2.3614 kJ/mol ==
  394  671 0.3375( 0.36 0.32 0.33)   -23.50-1185.19  8.04 -1175.51 0.86812 31'58
==rms of dipole :  0.815E-01 D Dipole : (MAX)   3.2286 D (AVE)   2.1749 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.2286 D (AVE)   2.1749 D ==
==rms of dipole :  0.401E-04 D Dipole : (MAX)   3.2286 D (AVE)   2.1749 D ==
==rms of dipole :  0.708E-05 D Dipole : (MAX)   3.2286 D (AVE)   2.1749 D ==
==rms of dipole :  0.157E-05 D Dipole : (MAX)   3.2286 D (AVE)   2.1749 D ==
==rms of dipole :  0.363E-06 D Dipole : (MAX)   3.2286 D (AVE)   2.1749 D ==
== Upol   2.3609 kJ/mol ==
  395  671 0.3388( 0.36 0.32 0.34)   -23.50-1185.18  8.05 -1175.49 0.86812 31'59
      Msd:   0.129(O)   0.783(H)   0.000(L)   0.000( )   0.000( )    94.0(   93516)
==rms of dipole :  0.815E-01 D Dipole : (MAX)   3.2275 D (AVE)   2.1749 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.2275 D (AVE)   2.1749 D ==
==rms of dipole :  0.407E-04 D Dipole : (MAX)   3.2275 D (AVE)   2.1749 D ==
==rms of dipole :  0.731E-05 D Dipole : (MAX)   3.2275 D (AVE)   2.1749 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.2275 D (AVE)   2.1749 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.2275 D (AVE)   2.1749 D ==
== Upol   2.3605 kJ/mol ==
  396  671 0.3404( 0.36 0.32 0.34)   -23.49-1185.16  8.06 -1175.46 0.86812 31'59
==rms of dipole :  0.814E-01 D Dipole : (MAX)   3.2259 D (AVE)   2.1749 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.2259 D (AVE)   2.1749 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.2259 D (AVE)   2.1749 D ==
==rms of dipole :  0.735E-05 D Dipole : (MAX)   3.2259 D (AVE)   2.1749 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.2259 D (AVE)   2.1749 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.2259 D (AVE)   2.1749 D ==
== Upol   2.3601 kJ/mol ==
  397  671 0.3421( 0.36 0.32 0.34)   -23.49-1185.15  8.06 -1175.44 0.86812 32' 0
==rms of dipole :  0.814E-01 D Dipole : (MAX)   3.2235 D (AVE)   2.1750 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.2235 D (AVE)   2.1750 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.2235 D (AVE)   2.1750 D ==
==rms of dipole :  0.730E-05 D Dipole : (MAX)   3.2235 D (AVE)   2.1750 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.2235 D (AVE)   2.1750 D ==
==rms of dipole :  0.372E-06 D Dipole : (MAX)   3.2235 D (AVE)   2.1750 D ==
== Upol   2.3596 kJ/mol ==
  398  671 0.3443( 0.36 0.33 0.35)   -23.49-1185.14  8.07 -1175.42 0.86811 32' 0
==rms of dipole :  0.813E-01 D Dipole : (MAX)   3.2205 D (AVE)   2.1750 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.2205 D (AVE)   2.1750 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.2205 D (AVE)   2.1750 D ==
==rms of dipole :  0.721E-05 D Dipole : (MAX)   3.2205 D (AVE)   2.1750 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.2205 D (AVE)   2.1750 D ==
==rms of dipole :  0.374E-06 D Dipole : (MAX)   3.2205 D (AVE)   2.1750 D ==
== Upol   2.3592 kJ/mol ==
  399  671 0.3466( 0.36 0.33 0.35)   -23.48-1185.13  8.07 -1175.40 0.86809 32' 1
==rms of dipole :  0.813E-01 D Dipole : (MAX)   3.2168 D (AVE)   2.1750 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.2168 D (AVE)   2.1750 D ==
==rms of dipole :  0.407E-04 D Dipole : (MAX)   3.2168 D (AVE)   2.1750 D ==
==rms of dipole :  0.718E-05 D Dipole : (MAX)   3.2168 D (AVE)   2.1750 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.2168 D (AVE)   2.1750 D ==
==rms of dipole :  0.373E-06 D Dipole : (MAX)   3.2168 D (AVE)   2.1750 D ==
== Upol   2.3587 kJ/mol ==
  400  671 0.3489( 0.36 0.33 0.36)   -23.48-1185.11  8.07 -1175.38 0.86807 32' 1
      Msd:   0.132(O)   0.794(H)   0.000(L)   0.000( )   0.000( )    94.0(   93422)
--------------------------------------------------------------------------------
 Avr   672 0.3306( 0.37 0.29 0.34)   -23.42-1185.17  7.84 -1175.58 0.86764
 Std     0 0.0123( 0.02 0.02 0.03)     0.14    0.12  0.11     0.10 0.00023
--------------------------------------------------------------------------------
 Temperatures: O : 645 H : 686
--------------------------------------------------------------------------------
===============  Files were updated  =============  End=  1000  ===============
<<<=====  FIPC water model                                              ====>>>
==rms of dipole :  0.812E-01 D Dipole : (MAX)   3.2125 D (AVE)   2.1750 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.2125 D (AVE)   2.1750 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.2125 D (AVE)   2.1750 D ==
==rms of dipole :  0.734E-05 D Dipole : (MAX)   3.2125 D (AVE)   2.1750 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.2125 D (AVE)   2.1750 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.2125 D (AVE)   2.1750 D ==
== Upol   2.3583 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  401  671 0.3510( 0.36 0.34 0.36)   -23.48-1185.10  8.08 -1175.36 0.86804 32' 2
==rms of dipole :  0.812E-01 D Dipole : (MAX)   3.2074 D (AVE)   2.1750 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.2074 D (AVE)   2.1750 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.2074 D (AVE)   2.1750 D ==
==rms of dipole :  0.735E-05 D Dipole : (MAX)   3.2074 D (AVE)   2.1750 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.2074 D (AVE)   2.1750 D ==
==rms of dipole :  0.371E-06 D Dipole : (MAX)   3.2074 D (AVE)   2.1750 D ==
== Upol   2.3578 kJ/mol ==
  402  672 0.3522( 0.35 0.34 0.36)   -23.47-1185.09  8.08 -1175.34 0.86801 32' 3
==rms of dipole :  0.811E-01 D Dipole : (MAX)   3.2017 D (AVE)   2.1750 D ==
==rms of dipole :  0.293E-03 D Dipole : (MAX)   3.2017 D (AVE)   2.1750 D ==
==rms of dipole :  0.421E-04 D Dipole : (MAX)   3.2017 D (AVE)   2.1750 D ==
==rms of dipole :  0.765E-05 D Dipole : (MAX)   3.2017 D (AVE)   2.1750 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.2017 D (AVE)   2.1750 D ==
==rms of dipole :  0.392E-06 D Dipole : (MAX)   3.2017 D (AVE)   2.1750 D ==
== Upol   2.3573 kJ/mol ==
  403  672 0.3531( 0.35 0.35 0.36)   -23.47-1185.08  8.08 -1175.32 0.86798 32' 3
==rms of dipole :  0.811E-01 D Dipole : (MAX)   3.1952 D (AVE)   2.1750 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.1952 D (AVE)   2.1750 D ==
==rms of dipole :  0.423E-04 D Dipole : (MAX)   3.1952 D (AVE)   2.1750 D ==
==rms of dipole :  0.774E-05 D Dipole : (MAX)   3.1952 D (AVE)   2.1750 D ==
==rms of dipole :  0.173E-05 D Dipole : (MAX)   3.1952 D (AVE)   2.1750 D ==
==rms of dipole :  0.404E-06 D Dipole : (MAX)   3.1952 D (AVE)   2.1750 D ==
== Upol   2.3568 kJ/mol ==
  404  672 0.3532( 0.35 0.35 0.35)   -23.46-1185.07  8.08 -1175.30 0.86795 32' 4
==rms of dipole :  0.810E-01 D Dipole : (MAX)   3.1881 D (AVE)   2.1750 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.1881 D (AVE)   2.1750 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.1881 D (AVE)   2.1750 D ==
==rms of dipole :  0.753E-05 D Dipole : (MAX)   3.1881 D (AVE)   2.1750 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.1881 D (AVE)   2.1750 D ==
==rms of dipole :  0.400E-06 D Dipole : (MAX)   3.1881 D (AVE)   2.1750 D ==
== Upol   2.3564 kJ/mol ==
  405  672 0.3526( 0.35 0.36 0.35)   -23.46-1185.06  8.09 -1175.28 0.86791 32' 4
      Msd:   0.135(O)   0.805(H)   0.000(L)   0.000( )   0.000( )    94.1(   93501)
==rms of dipole :  0.810E-01 D Dipole : (MAX)   3.1802 D (AVE)   2.1749 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.1802 D (AVE)   2.1749 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.1802 D (AVE)   2.1749 D ==
==rms of dipole :  0.746E-05 D Dipole : (MAX)   3.1802 D (AVE)   2.1749 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.1802 D (AVE)   2.1749 D ==
==rms of dipole :  0.399E-06 D Dipole : (MAX)   3.1802 D (AVE)   2.1749 D ==
== Upol   2.3559 kJ/mol ==
  406  672 0.3516( 0.35 0.36 0.35)   -23.46-1185.05  8.09 -1175.27 0.86788 32' 5
==rms of dipole :  0.810E-01 D Dipole : (MAX)   3.1717 D (AVE)   2.1749 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.1717 D (AVE)   2.1749 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.1717 D (AVE)   2.1749 D ==
==rms of dipole :  0.753E-05 D Dipole : (MAX)   3.1717 D (AVE)   2.1749 D ==
==rms of dipole :  0.173E-05 D Dipole : (MAX)   3.1717 D (AVE)   2.1749 D ==
==rms of dipole :  0.407E-06 D Dipole : (MAX)   3.1717 D (AVE)   2.1749 D ==
== Upol   2.3554 kJ/mol ==
  407  672 0.3504( 0.34 0.36 0.35)   -23.45-1185.04  8.09 -1175.25 0.86786 32' 6
==rms of dipole :  0.810E-01 D Dipole : (MAX)   3.1624 D (AVE)   2.1748 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.1624 D (AVE)   2.1748 D ==
==rms of dipole :  0.424E-04 D Dipole : (MAX)   3.1624 D (AVE)   2.1748 D ==
==rms of dipole :  0.769E-05 D Dipole : (MAX)   3.1624 D (AVE)   2.1748 D ==
==rms of dipole :  0.178E-05 D Dipole : (MAX)   3.1624 D (AVE)   2.1748 D ==
==rms of dipole :  0.420E-06 D Dipole : (MAX)   3.1624 D (AVE)   2.1748 D ==
== Upol   2.3550 kJ/mol ==
  408  672 0.3491( 0.34 0.36 0.34)   -23.45-1185.03  8.09 -1175.24 0.86783 32' 6
==rms of dipole :  0.810E-01 D Dipole : (MAX)   3.1524 D (AVE)   2.1748 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1524 D (AVE)   2.1748 D ==
==rms of dipole :  0.418E-04 D Dipole : (MAX)   3.1524 D (AVE)   2.1748 D ==
==rms of dipole :  0.763E-05 D Dipole : (MAX)   3.1524 D (AVE)   2.1748 D ==
==rms of dipole :  0.177E-05 D Dipole : (MAX)   3.1524 D (AVE)   2.1748 D ==
==rms of dipole :  0.416E-06 D Dipole : (MAX)   3.1524 D (AVE)   2.1748 D ==
== Upol   2.3546 kJ/mol ==
  409  672 0.3476( 0.34 0.36 0.34)   -23.45-1185.02  8.09 -1175.22 0.86781 32' 7
==rms of dipole :  0.810E-01 D Dipole : (MAX)   3.1417 D (AVE)   2.1747 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.1417 D (AVE)   2.1747 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.1417 D (AVE)   2.1747 D ==
==rms of dipole :  0.751E-05 D Dipole : (MAX)   3.1417 D (AVE)   2.1747 D ==
==rms of dipole :  0.172E-05 D Dipole : (MAX)   3.1417 D (AVE)   2.1747 D ==
==rms of dipole :  0.401E-06 D Dipole : (MAX)   3.1417 D (AVE)   2.1747 D ==
== Upol   2.3542 kJ/mol ==
  410  672 0.3459( 0.33 0.36 0.34)   -23.44-1185.02  8.09 -1175.21 0.86780 32' 7
      Msd:   0.138(O)   0.817(H)   0.000(L)   0.000( )   0.000( )    94.0(   93509)
==rms of dipole :  0.810E-01 D Dipole : (MAX)   3.1303 D (AVE)   2.1746 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.1303 D (AVE)   2.1746 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.1303 D (AVE)   2.1746 D ==
==rms of dipole :  0.750E-05 D Dipole : (MAX)   3.1303 D (AVE)   2.1746 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.1303 D (AVE)   2.1746 D ==
==rms of dipole :  0.386E-06 D Dipole : (MAX)   3.1303 D (AVE)   2.1746 D ==
== Upol   2.3538 kJ/mol ==
  411  672 0.3446( 0.33 0.36 0.34)   -23.44-1185.01  8.09 -1175.20 0.86779 32' 8
==rms of dipole :  0.810E-01 D Dipole : (MAX)   3.1182 D (AVE)   2.1745 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1182 D (AVE)   2.1745 D ==
==rms of dipole :  0.407E-04 D Dipole : (MAX)   3.1182 D (AVE)   2.1745 D ==
==rms of dipole :  0.723E-05 D Dipole : (MAX)   3.1182 D (AVE)   2.1745 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.1182 D (AVE)   2.1745 D ==
==rms of dipole :  0.367E-06 D Dipole : (MAX)   3.1182 D (AVE)   2.1745 D ==
== Upol   2.3534 kJ/mol ==
  412  672 0.3435( 0.33 0.36 0.34)   -23.44-1185.01  8.08 -1175.19 0.86778 32' 8
==rms of dipole :  0.810E-01 D Dipole : (MAX)   3.1054 D (AVE)   2.1744 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.1054 D (AVE)   2.1744 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.1054 D (AVE)   2.1744 D ==
==rms of dipole :  0.724E-05 D Dipole : (MAX)   3.1054 D (AVE)   2.1744 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.1054 D (AVE)   2.1744 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.1054 D (AVE)   2.1744 D ==
== Upol   2.3531 kJ/mol ==
  413  672 0.3431( 0.33 0.36 0.35)   -23.44-1185.01  8.08 -1175.19 0.86777 32' 9
==rms of dipole :  0.810E-01 D Dipole : (MAX)   3.0919 D (AVE)   2.1743 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.0919 D (AVE)   2.1743 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.0919 D (AVE)   2.1743 D ==
==rms of dipole :  0.754E-05 D Dipole : (MAX)   3.0919 D (AVE)   2.1743 D ==
==rms of dipole :  0.173E-05 D Dipole : (MAX)   3.0919 D (AVE)   2.1743 D ==
==rms of dipole :  0.401E-06 D Dipole : (MAX)   3.0919 D (AVE)   2.1743 D ==
== Upol   2.3528 kJ/mol ==
  414  672 0.3435( 0.33 0.35 0.35)   -23.43-1185.01  8.08 -1175.18 0.86777 32'10
==rms of dipole :  0.810E-01 D Dipole : (MAX)   3.0777 D (AVE)   2.1741 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0777 D (AVE)   2.1741 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.0777 D (AVE)   2.1741 D ==
==rms of dipole :  0.750E-05 D Dipole : (MAX)   3.0777 D (AVE)   2.1741 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.0777 D (AVE)   2.1741 D ==
==rms of dipole :  0.396E-06 D Dipole : (MAX)   3.0777 D (AVE)   2.1741 D ==
== Upol   2.3525 kJ/mol ==
  415  673 0.3446( 0.33 0.35 0.35)   -23.43-1185.01  8.08 -1175.18 0.86776 32'10
      Msd:   0.141(O)   0.828(H)   0.000(L)   0.000( )   0.000( )    94.1(   93390)
==rms of dipole :  0.810E-01 D Dipole : (MAX)   3.0628 D (AVE)   2.1740 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0628 D (AVE)   2.1740 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.0628 D (AVE)   2.1740 D ==
==rms of dipole :  0.749E-05 D Dipole : (MAX)   3.0628 D (AVE)   2.1740 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.0628 D (AVE)   2.1740 D ==
==rms of dipole :  0.396E-06 D Dipole : (MAX)   3.0628 D (AVE)   2.1740 D ==
== Upol   2.3521 kJ/mol ==
  416  673 0.3469( 0.33 0.35 0.36)   -23.43-1185.01  8.08 -1175.18 0.86774 32'11
==rms of dipole :  0.811E-01 D Dipole : (MAX)   3.0473 D (AVE)   2.1738 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.0473 D (AVE)   2.1738 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.0473 D (AVE)   2.1738 D ==
==rms of dipole :  0.729E-05 D Dipole : (MAX)   3.0473 D (AVE)   2.1738 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0473 D (AVE)   2.1738 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.0473 D (AVE)   2.1738 D ==
== Upol   2.3518 kJ/mol ==
  417  673 0.3498( 0.33 0.35 0.36)   -23.43-1185.02  8.07 -1175.19 0.86772 32'11
==rms of dipole :  0.811E-01 D Dipole : (MAX)   3.0311 D (AVE)   2.1737 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.0311 D (AVE)   2.1737 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.0311 D (AVE)   2.1737 D ==
==rms of dipole :  0.731E-05 D Dipole : (MAX)   3.0311 D (AVE)   2.1737 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0311 D (AVE)   2.1737 D ==
==rms of dipole :  0.374E-06 D Dipole : (MAX)   3.0311 D (AVE)   2.1737 D ==
== Upol   2.3515 kJ/mol ==
  418  673 0.3531( 0.34 0.35 0.37)   -23.43-1185.03  8.07 -1175.19 0.86768 32'12
==rms of dipole :  0.812E-01 D Dipole : (MAX)   3.0233 D (AVE)   2.1735 D ==
==rms of dipole :  0.293E-03 D Dipole : (MAX)   3.0233 D (AVE)   2.1735 D ==
==rms of dipole :  0.428E-04 D Dipole : (MAX)   3.0233 D (AVE)   2.1735 D ==
==rms of dipole :  0.768E-05 D Dipole : (MAX)   3.0233 D (AVE)   2.1735 D ==
==rms of dipole :  0.173E-05 D Dipole : (MAX)   3.0233 D (AVE)   2.1735 D ==
==rms of dipole :  0.396E-06 D Dipole : (MAX)   3.0233 D (AVE)   2.1735 D ==
== Upol   2.3511 kJ/mol ==
  419  673 0.3567( 0.34 0.35 0.37)   -23.42-1185.04  8.06 -1175.20 0.86765 32'13
==rms of dipole :  0.813E-01 D Dipole : (MAX)   3.0202 D (AVE)   2.1734 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0202 D (AVE)   2.1734 D ==
==rms of dipole :  0.407E-04 D Dipole : (MAX)   3.0202 D (AVE)   2.1734 D ==
==rms of dipole :  0.729E-05 D Dipole : (MAX)   3.0202 D (AVE)   2.1734 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.0202 D (AVE)   2.1734 D ==
==rms of dipole :  0.383E-06 D Dipole : (MAX)   3.0202 D (AVE)   2.1734 D ==
== Upol   2.3507 kJ/mol ==
  420  673 0.3600( 0.35 0.36 0.38)   -23.42-1185.05  8.06 -1175.21 0.86762 32'13
      Msd:   0.144(O)   0.839(H)   0.000(L)   0.000( )   0.000( )    94.1(   93261)
==rms of dipole :  0.813E-01 D Dipole : (MAX)   3.0235 D (AVE)   2.1732 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0235 D (AVE)   2.1732 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.0235 D (AVE)   2.1732 D ==
==rms of dipole :  0.722E-05 D Dipole : (MAX)   3.0235 D (AVE)   2.1732 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.0235 D (AVE)   2.1732 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.0235 D (AVE)   2.1732 D ==
== Upol   2.3504 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  421  673 0.3633( 0.35 0.36 0.38)   -23.42-1185.06  8.05 -1175.22 0.86758 32'14
==rms of dipole :  0.814E-01 D Dipole : (MAX)   3.0292 D (AVE)   2.1730 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0292 D (AVE)   2.1730 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.0292 D (AVE)   2.1730 D ==
==rms of dipole :  0.717E-05 D Dipole : (MAX)   3.0292 D (AVE)   2.1730 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.0292 D (AVE)   2.1730 D ==
==rms of dipole :  0.367E-06 D Dipole : (MAX)   3.0292 D (AVE)   2.1730 D ==
== Upol   2.3501 kJ/mol ==
  422  673 0.3659( 0.36 0.36 0.38)   -23.42-1185.07  8.05 -1175.23 0.86755 32'14
==rms of dipole :  0.814E-01 D Dipole : (MAX)   3.0347 D (AVE)   2.1728 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.0347 D (AVE)   2.1728 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.0347 D (AVE)   2.1728 D ==
==rms of dipole :  0.735E-05 D Dipole : (MAX)   3.0347 D (AVE)   2.1728 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0347 D (AVE)   2.1728 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.0347 D (AVE)   2.1728 D ==
== Upol   2.3498 kJ/mol ==
  423  673 0.3676( 0.36 0.36 0.38)   -23.42-1185.09  8.04 -1175.25 0.86752 32'15
==rms of dipole :  0.815E-01 D Dipole : (MAX)   3.0397 D (AVE)   2.1726 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0397 D (AVE)   2.1726 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.0397 D (AVE)   2.1726 D ==
==rms of dipole :  0.731E-05 D Dipole : (MAX)   3.0397 D (AVE)   2.1726 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0397 D (AVE)   2.1726 D ==
==rms of dipole :  0.376E-06 D Dipole : (MAX)   3.0397 D (AVE)   2.1726 D ==
== Upol   2.3496 kJ/mol ==
  424  673 0.3685( 0.36 0.36 0.38)   -23.41-1185.10  8.03 -1175.27 0.86749 32'15
==rms of dipole :  0.815E-01 D Dipole : (MAX)   3.0444 D (AVE)   2.1724 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0444 D (AVE)   2.1724 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.0444 D (AVE)   2.1724 D ==
==rms of dipole :  0.733E-05 D Dipole : (MAX)   3.0444 D (AVE)   2.1724 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.0444 D (AVE)   2.1724 D ==
==rms of dipole :  0.377E-06 D Dipole : (MAX)   3.0444 D (AVE)   2.1724 D ==
== Upol   2.3494 kJ/mol ==
  425  673 0.3685( 0.36 0.36 0.38)   -23.41-1185.11  8.03 -1175.28 0.86746 32'16
      Msd:   0.147(O)   0.851(H)   0.000(L)   0.000( )   0.000( )    94.1(   93457)
==rms of dipole :  0.816E-01 D Dipole : (MAX)   3.0488 D (AVE)   2.1722 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.0488 D (AVE)   2.1722 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.0488 D (AVE)   2.1722 D ==
==rms of dipole :  0.728E-05 D Dipole : (MAX)   3.0488 D (AVE)   2.1722 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.0488 D (AVE)   2.1722 D ==
==rms of dipole :  0.371E-06 D Dipole : (MAX)   3.0488 D (AVE)   2.1722 D ==
== Upol   2.3492 kJ/mol ==
  426  673 0.3674( 0.36 0.36 0.38)   -23.41-1185.12  8.02 -1175.30 0.86743 32'17
==rms of dipole :  0.816E-01 D Dipole : (MAX)   3.0527 D (AVE)   2.1720 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0527 D (AVE)   2.1720 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.0527 D (AVE)   2.1720 D ==
==rms of dipole :  0.728E-05 D Dipole : (MAX)   3.0527 D (AVE)   2.1720 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.0527 D (AVE)   2.1720 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.0527 D (AVE)   2.1720 D ==
== Upol   2.3492 kJ/mol ==
  427  674 0.3653( 0.36 0.36 0.37)   -23.41-1185.13  8.01 -1175.32 0.86740 32'17
==rms of dipole :  0.817E-01 D Dipole : (MAX)   3.0563 D (AVE)   2.1718 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0563 D (AVE)   2.1718 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.0563 D (AVE)   2.1718 D ==
==rms of dipole :  0.726E-05 D Dipole : (MAX)   3.0563 D (AVE)   2.1718 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0563 D (AVE)   2.1718 D ==
==rms of dipole :  0.377E-06 D Dipole : (MAX)   3.0563 D (AVE)   2.1718 D ==
== Upol   2.3491 kJ/mol ==
  428  674 0.3626( 0.36 0.36 0.36)   -23.41-1185.15  8.00 -1175.34 0.86736 32'18
==rms of dipole :  0.817E-01 D Dipole : (MAX)   3.0595 D (AVE)   2.1715 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.0595 D (AVE)   2.1715 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.0595 D (AVE)   2.1715 D ==
==rms of dipole :  0.734E-05 D Dipole : (MAX)   3.0595 D (AVE)   2.1715 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.0595 D (AVE)   2.1715 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.0595 D (AVE)   2.1715 D ==
== Upol   2.3490 kJ/mol ==
  429  674 0.3593( 0.36 0.36 0.36)   -23.41-1185.16  7.99 -1175.35 0.86733 32'18
==rms of dipole :  0.818E-01 D Dipole : (MAX)   3.0623 D (AVE)   2.1713 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.0623 D (AVE)   2.1713 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.0623 D (AVE)   2.1713 D ==
==rms of dipole :  0.723E-05 D Dipole : (MAX)   3.0623 D (AVE)   2.1713 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.0623 D (AVE)   2.1713 D ==
==rms of dipole :  0.374E-06 D Dipole : (MAX)   3.0623 D (AVE)   2.1713 D ==
== Upol   2.3490 kJ/mol ==
  430  674 0.3558( 0.36 0.36 0.35)   -23.41-1185.17  7.99 -1175.37 0.86730 32'19
      Msd:   0.150(O)   0.862(H)   0.000(L)   0.000( )   0.000( )    94.0(   93291)
==rms of dipole :  0.818E-01 D Dipole : (MAX)   3.0647 D (AVE)   2.1711 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0647 D (AVE)   2.1711 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.0647 D (AVE)   2.1711 D ==
==rms of dipole :  0.735E-05 D Dipole : (MAX)   3.0647 D (AVE)   2.1711 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.0647 D (AVE)   2.1711 D ==
==rms of dipole :  0.388E-06 D Dipole : (MAX)   3.0647 D (AVE)   2.1711 D ==
== Upol   2.3491 kJ/mol ==
  431  674 0.3523( 0.36 0.35 0.35)   -23.41-1185.18  7.98 -1175.39 0.86728 32'20
==rms of dipole :  0.819E-01 D Dipole : (MAX)   3.0667 D (AVE)   2.1708 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0667 D (AVE)   2.1708 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.0667 D (AVE)   2.1708 D ==
==rms of dipole :  0.743E-05 D Dipole : (MAX)   3.0667 D (AVE)   2.1708 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.0667 D (AVE)   2.1708 D ==
==rms of dipole :  0.388E-06 D Dipole : (MAX)   3.0667 D (AVE)   2.1708 D ==
== Upol   2.3491 kJ/mol ==
  432  674 0.3490( 0.35 0.35 0.34)   -23.41-1185.19  7.97 -1175.41 0.86725 32'20
==rms of dipole :  0.819E-01 D Dipole : (MAX)   3.0684 D (AVE)   2.1706 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.0684 D (AVE)   2.1706 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.0684 D (AVE)   2.1706 D ==
==rms of dipole :  0.740E-05 D Dipole : (MAX)   3.0684 D (AVE)   2.1706 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.0684 D (AVE)   2.1706 D ==
==rms of dipole :  0.383E-06 D Dipole : (MAX)   3.0684 D (AVE)   2.1706 D ==
== Upol   2.3493 kJ/mol ==
  433  674 0.3458( 0.35 0.35 0.34)   -23.41-1185.20  7.96 -1175.43 0.86724 32'21
==rms of dipole :  0.820E-01 D Dipole : (MAX)   3.0696 D (AVE)   2.1703 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.0696 D (AVE)   2.1703 D ==
==rms of dipole :  0.421E-04 D Dipole : (MAX)   3.0696 D (AVE)   2.1703 D ==
==rms of dipole :  0.746E-05 D Dipole : (MAX)   3.0696 D (AVE)   2.1703 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.0696 D (AVE)   2.1703 D ==
==rms of dipole :  0.385E-06 D Dipole : (MAX)   3.0696 D (AVE)   2.1703 D ==
== Upol   2.3494 kJ/mol ==
  434  674 0.3434( 0.35 0.34 0.34)   -23.41-1185.22  7.95 -1175.45 0.86723 32'21
==rms of dipole :  0.820E-01 D Dipole : (MAX)   3.0705 D (AVE)   2.1701 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.0705 D (AVE)   2.1701 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.0705 D (AVE)   2.1701 D ==
==rms of dipole :  0.753E-05 D Dipole : (MAX)   3.0705 D (AVE)   2.1701 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.0705 D (AVE)   2.1701 D ==
==rms of dipole :  0.396E-06 D Dipole : (MAX)   3.0705 D (AVE)   2.1701 D ==
== Upol   2.3497 kJ/mol ==
  435  674 0.3413( 0.35 0.34 0.34)   -23.41-1185.23  7.94 -1175.47 0.86723 32'22
      Msd:   0.154(O)   0.874(H)   0.000(L)   0.000( )   0.000( )    94.0(   93095)
==rms of dipole :  0.821E-01 D Dipole : (MAX)   3.0709 D (AVE)   2.1698 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.0709 D (AVE)   2.1698 D ==
==rms of dipole :  0.400E-04 D Dipole : (MAX)   3.0709 D (AVE)   2.1698 D ==
==rms of dipole :  0.712E-05 D Dipole : (MAX)   3.0709 D (AVE)   2.1698 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.0709 D (AVE)   2.1698 D ==
==rms of dipole :  0.372E-06 D Dipole : (MAX)   3.0709 D (AVE)   2.1698 D ==
== Upol   2.3500 kJ/mol ==
  436  674 0.3397( 0.35 0.33 0.34)   -23.42-1185.24  7.94 -1175.50 0.86723 32'22
==rms of dipole :  0.821E-01 D Dipole : (MAX)   3.0709 D (AVE)   2.1695 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.0709 D (AVE)   2.1695 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.0709 D (AVE)   2.1695 D ==
==rms of dipole :  0.729E-05 D Dipole : (MAX)   3.0709 D (AVE)   2.1695 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.0709 D (AVE)   2.1695 D ==
==rms of dipole :  0.375E-06 D Dipole : (MAX)   3.0709 D (AVE)   2.1695 D ==
== Upol   2.3503 kJ/mol ==
  437  674 0.3388( 0.35 0.33 0.34)   -23.42-1185.25  7.93 -1175.52 0.86723 32'23
==rms of dipole :  0.822E-01 D Dipole : (MAX)   3.0768 D (AVE)   2.1692 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.0768 D (AVE)   2.1692 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.0768 D (AVE)   2.1692 D ==
==rms of dipole :  0.739E-05 D Dipole : (MAX)   3.0768 D (AVE)   2.1692 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.0768 D (AVE)   2.1692 D ==
==rms of dipole :  0.388E-06 D Dipole : (MAX)   3.0768 D (AVE)   2.1692 D ==
== Upol   2.3507 kJ/mol ==
  438  674 0.3386( 0.35 0.33 0.34)   -23.42-1185.27  7.92 -1175.54 0.86723 32'24
==rms of dipole :  0.822E-01 D Dipole : (MAX)   3.0932 D (AVE)   2.1689 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0932 D (AVE)   2.1689 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.0932 D (AVE)   2.1689 D ==
==rms of dipole :  0.721E-05 D Dipole : (MAX)   3.0932 D (AVE)   2.1689 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.0932 D (AVE)   2.1689 D ==
==rms of dipole :  0.371E-06 D Dipole : (MAX)   3.0932 D (AVE)   2.1689 D ==
== Upol   2.3510 kJ/mol ==
  439  674 0.3391( 0.35 0.33 0.34)   -23.42-1185.28  7.91 -1175.56 0.86723 32'24
==rms of dipole :  0.822E-01 D Dipole : (MAX)   3.1092 D (AVE)   2.1686 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.1092 D (AVE)   2.1686 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.1092 D (AVE)   2.1686 D ==
==rms of dipole :  0.718E-05 D Dipole : (MAX)   3.1092 D (AVE)   2.1686 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.1092 D (AVE)   2.1686 D ==
==rms of dipole :  0.368E-06 D Dipole : (MAX)   3.1092 D (AVE)   2.1686 D ==
== Upol   2.3514 kJ/mol ==
  440  674 0.3403( 0.36 0.33 0.33)   -23.42-1185.30  7.90 -1175.59 0.86723 32'25
      Msd:   0.157(O)   0.885(H)   0.000(L)   0.000( )   0.000( )    94.0(   93454)
==rms of dipole :  0.823E-01 D Dipole : (MAX)   3.1246 D (AVE)   2.1683 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.1246 D (AVE)   2.1683 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.1246 D (AVE)   2.1683 D ==
==rms of dipole :  0.714E-05 D Dipole : (MAX)   3.1246 D (AVE)   2.1683 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.1246 D (AVE)   2.1683 D ==
==rms of dipole :  0.365E-06 D Dipole : (MAX)   3.1246 D (AVE)   2.1683 D ==
== Upol   2.3518 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  441  674 0.3418( 0.36 0.33 0.33)   -23.43-1185.31  7.90 -1175.61 0.86723 32'25
==rms of dipole :  0.823E-01 D Dipole : (MAX)   3.1396 D (AVE)   2.1680 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.1396 D (AVE)   2.1680 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.1396 D (AVE)   2.1680 D ==
==rms of dipole :  0.733E-05 D Dipole : (MAX)   3.1396 D (AVE)   2.1680 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.1396 D (AVE)   2.1680 D ==
==rms of dipole :  0.375E-06 D Dipole : (MAX)   3.1396 D (AVE)   2.1680 D ==
== Upol   2.3522 kJ/mol ==
  442  674 0.3434( 0.36 0.33 0.33)   -23.43-1185.32  7.89 -1175.63 0.86722 32'26
==rms of dipole :  0.823E-01 D Dipole : (MAX)   3.1540 D (AVE)   2.1677 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.1540 D (AVE)   2.1677 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.1540 D (AVE)   2.1677 D ==
==rms of dipole :  0.740E-05 D Dipole : (MAX)   3.1540 D (AVE)   2.1677 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.1540 D (AVE)   2.1677 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.1540 D (AVE)   2.1677 D ==
== Upol   2.3526 kJ/mol ==
  443  674 0.3448( 0.37 0.33 0.33)   -23.43-1185.34  7.88 -1175.66 0.86722 32'27
==rms of dipole :  0.823E-01 D Dipole : (MAX)   3.1680 D (AVE)   2.1674 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.1680 D (AVE)   2.1674 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.1680 D (AVE)   2.1674 D ==
==rms of dipole :  0.739E-05 D Dipole : (MAX)   3.1680 D (AVE)   2.1674 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.1680 D (AVE)   2.1674 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.1680 D (AVE)   2.1674 D ==
== Upol   2.3530 kJ/mol ==
  444  674 0.3458( 0.37 0.33 0.33)   -23.43-1185.35  7.87 -1175.68 0.86721 32'27
==rms of dipole :  0.823E-01 D Dipole : (MAX)   3.1813 D (AVE)   2.1671 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.1813 D (AVE)   2.1671 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.1813 D (AVE)   2.1671 D ==
==rms of dipole :  0.727E-05 D Dipole : (MAX)   3.1813 D (AVE)   2.1671 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.1813 D (AVE)   2.1671 D ==
==rms of dipole :  0.377E-06 D Dipole : (MAX)   3.1813 D (AVE)   2.1671 D ==
== Upol   2.3535 kJ/mol ==
  445  674 0.3461( 0.37 0.33 0.33)   -23.43-1185.36  7.87 -1175.70 0.86720 32'28
      Msd:   0.160(O)   0.897(H)   0.000(L)   0.000( )   0.000( )    94.0(   93488)
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.1941 D (AVE)   2.1668 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.1941 D (AVE)   2.1668 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.1941 D (AVE)   2.1668 D ==
==rms of dipole :  0.725E-05 D Dipole : (MAX)   3.1941 D (AVE)   2.1668 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.1941 D (AVE)   2.1668 D ==
==rms of dipole :  0.371E-06 D Dipole : (MAX)   3.1941 D (AVE)   2.1668 D ==
== Upol   2.3539 kJ/mol ==
  446  674 0.3459( 0.37 0.33 0.33)   -23.44-1185.37  7.86 -1175.73 0.86720 32'28
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.2063 D (AVE)   2.1665 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.2063 D (AVE)   2.1665 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.2063 D (AVE)   2.1665 D ==
==rms of dipole :  0.720E-05 D Dipole : (MAX)   3.2063 D (AVE)   2.1665 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.2063 D (AVE)   2.1665 D ==
==rms of dipole :  0.369E-06 D Dipole : (MAX)   3.2063 D (AVE)   2.1665 D ==
== Upol   2.3543 kJ/mol ==
  447  674 0.3455( 0.38 0.33 0.33)   -23.44-1185.38  7.85 -1175.75 0.86719 32'29
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.2177 D (AVE)   2.1662 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.2177 D (AVE)   2.1662 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.2177 D (AVE)   2.1662 D ==
==rms of dipole :  0.720E-05 D Dipole : (MAX)   3.2177 D (AVE)   2.1662 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.2177 D (AVE)   2.1662 D ==
==rms of dipole :  0.374E-06 D Dipole : (MAX)   3.2177 D (AVE)   2.1662 D ==
== Upol   2.3548 kJ/mol ==
  448  674 0.3447( 0.38 0.32 0.33)   -23.44-1185.39  7.85 -1175.77 0.86719 32'29
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.2285 D (AVE)   2.1658 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.2285 D (AVE)   2.1658 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.2285 D (AVE)   2.1658 D ==
==rms of dipole :  0.742E-05 D Dipole : (MAX)   3.2285 D (AVE)   2.1658 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.2285 D (AVE)   2.1658 D ==
==rms of dipole :  0.383E-06 D Dipole : (MAX)   3.2285 D (AVE)   2.1658 D ==
== Upol   2.3553 kJ/mol ==
  449  673 0.3438( 0.38 0.32 0.33)   -23.44-1185.40  7.84 -1175.78 0.86718 32'30
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.2386 D (AVE)   2.1655 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.2386 D (AVE)   2.1655 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.2386 D (AVE)   2.1655 D ==
==rms of dipole :  0.747E-05 D Dipole : (MAX)   3.2386 D (AVE)   2.1655 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.2386 D (AVE)   2.1655 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.2386 D (AVE)   2.1655 D ==
== Upol   2.3559 kJ/mol ==
  450  673 0.3430( 0.38 0.32 0.33)   -23.45-1185.40  7.83 -1175.80 0.86718 32'31
      Msd:   0.163(O)   0.908(H)   0.000(L)   0.000( )   0.000( )    94.0(   93629)
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.2479 D (AVE)   2.1652 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.2479 D (AVE)   2.1652 D ==
==rms of dipole :  0.422E-04 D Dipole : (MAX)   3.2479 D (AVE)   2.1652 D ==
==rms of dipole :  0.771E-05 D Dipole : (MAX)   3.2479 D (AVE)   2.1652 D ==
==rms of dipole :  0.174E-05 D Dipole : (MAX)   3.2479 D (AVE)   2.1652 D ==
==rms of dipole :  0.409E-06 D Dipole : (MAX)   3.2479 D (AVE)   2.1652 D ==
== Upol   2.3564 kJ/mol ==
  451  673 0.3424( 0.38 0.32 0.33)   -23.45-1185.41  7.83 -1175.82 0.86718 32'31
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.2563 D (AVE)   2.1649 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.2563 D (AVE)   2.1649 D ==
==rms of dipole :  0.405E-04 D Dipole : (MAX)   3.2563 D (AVE)   2.1649 D ==
==rms of dipole :  0.732E-05 D Dipole : (MAX)   3.2563 D (AVE)   2.1649 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.2563 D (AVE)   2.1649 D ==
==rms of dipole :  0.376E-06 D Dipole : (MAX)   3.2563 D (AVE)   2.1649 D ==
== Upol   2.3570 kJ/mol ==
  452  673 0.3421( 0.38 0.32 0.33)   -23.45-1185.41  7.82 -1175.83 0.86718 32'32
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.2640 D (AVE)   2.1646 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.2640 D (AVE)   2.1646 D ==
==rms of dipole :  0.405E-04 D Dipole : (MAX)   3.2640 D (AVE)   2.1646 D ==
==rms of dipole :  0.724E-05 D Dipole : (MAX)   3.2640 D (AVE)   2.1646 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.2640 D (AVE)   2.1646 D ==
==rms of dipole :  0.372E-06 D Dipole : (MAX)   3.2640 D (AVE)   2.1646 D ==
== Upol   2.3575 kJ/mol ==
  453  673 0.3421( 0.38 0.32 0.33)   -23.46-1185.41  7.82 -1175.85 0.86718 32'32
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.2707 D (AVE)   2.1642 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.2707 D (AVE)   2.1642 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.2707 D (AVE)   2.1642 D ==
==rms of dipole :  0.721E-05 D Dipole : (MAX)   3.2707 D (AVE)   2.1642 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.2707 D (AVE)   2.1642 D ==
==rms of dipole :  0.369E-06 D Dipole : (MAX)   3.2707 D (AVE)   2.1642 D ==
== Upol   2.3581 kJ/mol ==
  454  673 0.3426( 0.38 0.32 0.33)   -23.46-1185.42  7.81 -1175.86 0.86718 32'33
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.2766 D (AVE)   2.1639 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.2766 D (AVE)   2.1639 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.2766 D (AVE)   2.1639 D ==
==rms of dipole :  0.719E-05 D Dipole : (MAX)   3.2766 D (AVE)   2.1639 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.2766 D (AVE)   2.1639 D ==
==rms of dipole :  0.362E-06 D Dipole : (MAX)   3.2766 D (AVE)   2.1639 D ==
== Upol   2.3587 kJ/mol ==
  455  673 0.3432( 0.38 0.32 0.33)   -23.46-1185.42  7.81 -1175.87 0.86717 32'34
      Msd:   0.166(O)   0.919(H)   0.000(L)   0.000( )   0.000( )    94.0(   93357)
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.2816 D (AVE)   2.1636 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.2816 D (AVE)   2.1636 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.2816 D (AVE)   2.1636 D ==
==rms of dipole :  0.713E-05 D Dipole : (MAX)   3.2816 D (AVE)   2.1636 D ==
==rms of dipole :  0.158E-05 D Dipole : (MAX)   3.2816 D (AVE)   2.1636 D ==
==rms of dipole :  0.362E-06 D Dipole : (MAX)   3.2816 D (AVE)   2.1636 D ==
== Upol   2.3594 kJ/mol ==
  456  673 0.3444( 0.38 0.32 0.33)   -23.46-1185.42  7.80 -1175.88 0.86717 32'34
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.2857 D (AVE)   2.1633 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.2857 D (AVE)   2.1633 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.2857 D (AVE)   2.1633 D ==
==rms of dipole :  0.732E-05 D Dipole : (MAX)   3.2857 D (AVE)   2.1633 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.2857 D (AVE)   2.1633 D ==
==rms of dipole :  0.380E-06 D Dipole : (MAX)   3.2857 D (AVE)   2.1633 D ==
== Upol   2.3600 kJ/mol ==
  457  673 0.3460( 0.39 0.32 0.33)   -23.47-1185.42  7.80 -1175.89 0.86717 32'35
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.2890 D (AVE)   2.1630 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.2890 D (AVE)   2.1630 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.2890 D (AVE)   2.1630 D ==
==rms of dipole :  0.747E-05 D Dipole : (MAX)   3.2890 D (AVE)   2.1630 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.2890 D (AVE)   2.1630 D ==
==rms of dipole :  0.391E-06 D Dipole : (MAX)   3.2890 D (AVE)   2.1630 D ==
== Upol   2.3606 kJ/mol ==
  458  673 0.3479( 0.39 0.32 0.34)   -23.47-1185.41  7.79 -1175.90 0.86716 32'35
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.2914 D (AVE)   2.1627 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.2914 D (AVE)   2.1627 D ==
==rms of dipole :  0.401E-04 D Dipole : (MAX)   3.2914 D (AVE)   2.1627 D ==
==rms of dipole :  0.721E-05 D Dipole : (MAX)   3.2914 D (AVE)   2.1627 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.2914 D (AVE)   2.1627 D ==
==rms of dipole :  0.370E-06 D Dipole : (MAX)   3.2914 D (AVE)   2.1627 D ==
== Upol   2.3612 kJ/mol ==
  459  673 0.3500( 0.39 0.32 0.34)   -23.47-1185.41  7.79 -1175.90 0.86716 32'36
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.2929 D (AVE)   2.1624 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.2929 D (AVE)   2.1624 D ==
==rms of dipole :  0.400E-04 D Dipole : (MAX)   3.2929 D (AVE)   2.1624 D ==
==rms of dipole :  0.718E-05 D Dipole : (MAX)   3.2929 D (AVE)   2.1624 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.2929 D (AVE)   2.1624 D ==
==rms of dipole :  0.369E-06 D Dipole : (MAX)   3.2929 D (AVE)   2.1624 D ==
== Upol   2.3618 kJ/mol ==
  460  673 0.3520( 0.39 0.33 0.34)   -23.48-1185.40  7.79 -1175.91 0.86715 32'36
      Msd:   0.170(O)   0.930(H)   0.000(L)   0.000( )   0.000( )    94.0(   93170)
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.2937 D (AVE)   2.1620 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.2937 D (AVE)   2.1620 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.2937 D (AVE)   2.1620 D ==
==rms of dipole :  0.734E-05 D Dipole : (MAX)   3.2937 D (AVE)   2.1620 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.2937 D (AVE)   2.1620 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.2937 D (AVE)   2.1620 D ==
== Upol   2.3623 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  461  673 0.3538( 0.39 0.33 0.34)   -23.48-1185.39  7.78 -1175.91 0.86714 32'37
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.2937 D (AVE)   2.1617 D ==
==rms of dipole :  0.294E-03 D Dipole : (MAX)   3.2937 D (AVE)   2.1617 D ==
==rms of dipole :  0.423E-04 D Dipole : (MAX)   3.2937 D (AVE)   2.1617 D ==
==rms of dipole :  0.761E-05 D Dipole : (MAX)   3.2937 D (AVE)   2.1617 D ==
==rms of dipole :  0.172E-05 D Dipole : (MAX)   3.2937 D (AVE)   2.1617 D ==
==rms of dipole :  0.400E-06 D Dipole : (MAX)   3.2937 D (AVE)   2.1617 D ==
== Upol   2.3629 kJ/mol ==
  462  672 0.3550( 0.39 0.33 0.34)   -23.48-1185.38  7.78 -1175.91 0.86714 32'38
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.2929 D (AVE)   2.1614 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.2929 D (AVE)   2.1614 D ==
==rms of dipole :  0.420E-04 D Dipole : (MAX)   3.2929 D (AVE)   2.1614 D ==
==rms of dipole :  0.752E-05 D Dipole : (MAX)   3.2929 D (AVE)   2.1614 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.2929 D (AVE)   2.1614 D ==
==rms of dipole :  0.390E-06 D Dipole : (MAX)   3.2929 D (AVE)   2.1614 D ==
== Upol   2.3634 kJ/mol ==
  463  672 0.3560( 0.39 0.34 0.34)   -23.48-1185.37  7.78 -1175.91 0.86713 32'38
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.2915 D (AVE)   2.1612 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.2915 D (AVE)   2.1612 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.2915 D (AVE)   2.1612 D ==
==rms of dipole :  0.736E-05 D Dipole : (MAX)   3.2915 D (AVE)   2.1612 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.2915 D (AVE)   2.1612 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.2915 D (AVE)   2.1612 D ==
== Upol   2.3639 kJ/mol ==
  464  672 0.3563( 0.39 0.34 0.34)   -23.49-1185.36  7.78 -1175.90 0.86712 32'39
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.2894 D (AVE)   2.1609 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.2894 D (AVE)   2.1609 D ==
==rms of dipole :  0.420E-04 D Dipole : (MAX)   3.2894 D (AVE)   2.1609 D ==
==rms of dipole :  0.747E-05 D Dipole : (MAX)   3.2894 D (AVE)   2.1609 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.2894 D (AVE)   2.1609 D ==
==rms of dipole :  0.383E-06 D Dipole : (MAX)   3.2894 D (AVE)   2.1609 D ==
== Upol   2.3644 kJ/mol ==
  465  672 0.3561( 0.39 0.34 0.34)   -23.49-1185.34  7.78 -1175.89 0.86711 32'39
      Msd:   0.173(O)   0.941(H)   0.000(L)   0.000( )   0.000( )    94.0(   93293)
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.2866 D (AVE)   2.1606 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.2866 D (AVE)   2.1606 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.2866 D (AVE)   2.1606 D ==
==rms of dipole :  0.734E-05 D Dipole : (MAX)   3.2866 D (AVE)   2.1606 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.2866 D (AVE)   2.1606 D ==
==rms of dipole :  0.374E-06 D Dipole : (MAX)   3.2866 D (AVE)   2.1606 D ==
== Upol   2.3649 kJ/mol ==
  466  672 0.3557( 0.39 0.34 0.34)   -23.49-1185.33  7.77 -1175.88 0.86710 32'40
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.2832 D (AVE)   2.1603 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.2832 D (AVE)   2.1603 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.2832 D (AVE)   2.1603 D ==
==rms of dipole :  0.733E-05 D Dipole : (MAX)   3.2832 D (AVE)   2.1603 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.2832 D (AVE)   2.1603 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.2832 D (AVE)   2.1603 D ==
== Upol   2.3653 kJ/mol ==
  467  672 0.3553( 0.39 0.34 0.33)   -23.49-1185.31  7.77 -1175.87 0.86709 32'41
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.2792 D (AVE)   2.1600 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.2792 D (AVE)   2.1600 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.2792 D (AVE)   2.1600 D ==
==rms of dipole :  0.759E-05 D Dipole : (MAX)   3.2792 D (AVE)   2.1600 D ==
==rms of dipole :  0.173E-05 D Dipole : (MAX)   3.2792 D (AVE)   2.1600 D ==
==rms of dipole :  0.403E-06 D Dipole : (MAX)   3.2792 D (AVE)   2.1600 D ==
== Upol   2.3656 kJ/mol ==
  468  672 0.3550( 0.39 0.34 0.33)   -23.49-1185.29  7.77 -1175.86 0.86709 32'41
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.2746 D (AVE)   2.1597 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.2746 D (AVE)   2.1597 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.2746 D (AVE)   2.1597 D ==
==rms of dipole :  0.752E-05 D Dipole : (MAX)   3.2746 D (AVE)   2.1597 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.2746 D (AVE)   2.1597 D ==
==rms of dipole :  0.403E-06 D Dipole : (MAX)   3.2746 D (AVE)   2.1597 D ==
== Upol   2.3659 kJ/mol ==
  469  672 0.3550( 0.40 0.34 0.33)   -23.50-1185.27  7.77 -1175.85 0.86708 32'42
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.2694 D (AVE)   2.1595 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.2694 D (AVE)   2.1595 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.2694 D (AVE)   2.1595 D ==
==rms of dipole :  0.751E-05 D Dipole : (MAX)   3.2694 D (AVE)   2.1595 D ==
==rms of dipole :  0.172E-05 D Dipole : (MAX)   3.2694 D (AVE)   2.1595 D ==
==rms of dipole :  0.397E-06 D Dipole : (MAX)   3.2694 D (AVE)   2.1595 D ==
== Upol   2.3662 kJ/mol ==
  470  672 0.3550( 0.40 0.34 0.33)   -23.50-1185.25  7.77 -1175.83 0.86708 32'42
      Msd:   0.176(O)   0.952(H)   0.000(L)   0.000( )   0.000( )    94.1(   93136)
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.2635 D (AVE)   2.1592 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.2635 D (AVE)   2.1592 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.2635 D (AVE)   2.1592 D ==
==rms of dipole :  0.728E-05 D Dipole : (MAX)   3.2635 D (AVE)   2.1592 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.2635 D (AVE)   2.1592 D ==
==rms of dipole :  0.374E-06 D Dipole : (MAX)   3.2635 D (AVE)   2.1592 D ==
== Upol   2.3664 kJ/mol ==
  471  672 0.3549( 0.40 0.34 0.32)   -23.50-1185.24  7.77 -1175.81 0.86707 32'43
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.2572 D (AVE)   2.1589 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.2572 D (AVE)   2.1589 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.2572 D (AVE)   2.1589 D ==
==rms of dipole :  0.735E-05 D Dipole : (MAX)   3.2572 D (AVE)   2.1589 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.2572 D (AVE)   2.1589 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.2572 D (AVE)   2.1589 D ==
== Upol   2.3666 kJ/mol ==
  472  672 0.3543( 0.40 0.35 0.32)   -23.50-1185.22  7.77 -1175.80 0.86707 32'43
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.2502 D (AVE)   2.1587 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.2502 D (AVE)   2.1587 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.2502 D (AVE)   2.1587 D ==
==rms of dipole :  0.749E-05 D Dipole : (MAX)   3.2502 D (AVE)   2.1587 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.2502 D (AVE)   2.1587 D ==
==rms of dipole :  0.392E-06 D Dipole : (MAX)   3.2502 D (AVE)   2.1587 D ==
== Upol   2.3667 kJ/mol ==
  473  671 0.3531( 0.40 0.35 0.31)   -23.50-1185.20  7.78 -1175.78 0.86706 32'44
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.2426 D (AVE)   2.1584 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.2426 D (AVE)   2.1584 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.2426 D (AVE)   2.1584 D ==
==rms of dipole :  0.734E-05 D Dipole : (MAX)   3.2426 D (AVE)   2.1584 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.2426 D (AVE)   2.1584 D ==
==rms of dipole :  0.383E-06 D Dipole : (MAX)   3.2426 D (AVE)   2.1584 D ==
== Upol   2.3668 kJ/mol ==
  474  671 0.3510( 0.40 0.35 0.31)   -23.50-1185.17  7.78 -1175.76 0.86706 32'45
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.2345 D (AVE)   2.1581 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.2345 D (AVE)   2.1581 D ==
==rms of dipole :  0.400E-04 D Dipole : (MAX)   3.2345 D (AVE)   2.1581 D ==
==rms of dipole :  0.716E-05 D Dipole : (MAX)   3.2345 D (AVE)   2.1581 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.2345 D (AVE)   2.1581 D ==
==rms of dipole :  0.372E-06 D Dipole : (MAX)   3.2345 D (AVE)   2.1581 D ==
== Upol   2.3668 kJ/mol ==
  475  671 0.3489( 0.40 0.35 0.30)   -23.50-1185.15  7.78 -1175.74 0.86706 32'45
      Msd:   0.180(O)   0.963(H)   0.000(L)   0.000( )   0.000( )    94.0(   93096)
==rms of dipole :  0.831E-01 D Dipole : (MAX)   3.2258 D (AVE)   2.1579 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.2258 D (AVE)   2.1579 D ==
==rms of dipole :  0.401E-04 D Dipole : (MAX)   3.2258 D (AVE)   2.1579 D ==
==rms of dipole :  0.719E-05 D Dipole : (MAX)   3.2258 D (AVE)   2.1579 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.2258 D (AVE)   2.1579 D ==
==rms of dipole :  0.372E-06 D Dipole : (MAX)   3.2258 D (AVE)   2.1579 D ==
== Upol   2.3668 kJ/mol ==
  476  671 0.3469( 0.40 0.35 0.29)   -23.50-1185.13  7.78 -1175.72 0.86706 32'46
==rms of dipole :  0.831E-01 D Dipole : (MAX)   3.2164 D (AVE)   2.1577 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.2164 D (AVE)   2.1577 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.2164 D (AVE)   2.1577 D ==
==rms of dipole :  0.724E-05 D Dipole : (MAX)   3.2164 D (AVE)   2.1577 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.2164 D (AVE)   2.1577 D ==
==rms of dipole :  0.365E-06 D Dipole : (MAX)   3.2164 D (AVE)   2.1577 D ==
== Upol   2.3667 kJ/mol ==
  477  671 0.3455( 0.40 0.36 0.28)   -23.50-1185.11  7.78 -1175.69 0.86706 32'46
==rms of dipole :  0.831E-01 D Dipole : (MAX)   3.2065 D (AVE)   2.1574 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.2065 D (AVE)   2.1574 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.2065 D (AVE)   2.1574 D ==
==rms of dipole :  0.738E-05 D Dipole : (MAX)   3.2065 D (AVE)   2.1574 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.2065 D (AVE)   2.1574 D ==
==rms of dipole :  0.377E-06 D Dipole : (MAX)   3.2065 D (AVE)   2.1574 D ==
== Upol   2.3666 kJ/mol ==
  478  671 0.3454( 0.40 0.36 0.28)   -23.50-1185.09  7.79 -1175.67 0.86705 32'47
==rms of dipole :  0.831E-01 D Dipole : (MAX)   3.1960 D (AVE)   2.1572 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.1960 D (AVE)   2.1572 D ==
==rms of dipole :  0.394E-04 D Dipole : (MAX)   3.1960 D (AVE)   2.1572 D ==
==rms of dipole :  0.710E-05 D Dipole : (MAX)   3.1960 D (AVE)   2.1572 D ==
==rms of dipole :  0.156E-05 D Dipole : (MAX)   3.1960 D (AVE)   2.1572 D ==
==rms of dipole :  0.366E-06 D Dipole : (MAX)   3.1960 D (AVE)   2.1572 D ==
== Upol   2.3665 kJ/mol ==
  479  671 0.3464( 0.40 0.37 0.27)   -23.50-1185.08  7.79 -1175.65 0.86705 32'48
==rms of dipole :  0.832E-01 D Dipole : (MAX)   3.1849 D (AVE)   2.1570 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.1849 D (AVE)   2.1570 D ==
==rms of dipole :  0.400E-04 D Dipole : (MAX)   3.1849 D (AVE)   2.1570 D ==
==rms of dipole :  0.708E-05 D Dipole : (MAX)   3.1849 D (AVE)   2.1570 D ==
==rms of dipole :  0.158E-05 D Dipole : (MAX)   3.1849 D (AVE)   2.1570 D ==
==rms of dipole :  0.364E-06 D Dipole : (MAX)   3.1849 D (AVE)   2.1570 D ==
== Upol   2.3664 kJ/mol ==
  480  671 0.3488( 0.40 0.38 0.27)   -23.50-1185.06  7.79 -1175.63 0.86705 32'48
      Msd:   0.183(O)   0.974(H)   0.000(L)   0.000( )   0.000( )    94.1(   93068)
==rms of dipole :  0.832E-01 D Dipole : (MAX)   3.1732 D (AVE)   2.1568 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.1732 D (AVE)   2.1568 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.1732 D (AVE)   2.1568 D ==
==rms of dipole :  0.741E-05 D Dipole : (MAX)   3.1732 D (AVE)   2.1568 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.1732 D (AVE)   2.1568 D ==
==rms of dipole :  0.391E-06 D Dipole : (MAX)   3.1732 D (AVE)   2.1568 D ==
== Upol   2.3662 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  481  672 0.3521( 0.41 0.38 0.27)   -23.50-1185.05  7.80 -1175.61 0.86705 32'49
==rms of dipole :  0.832E-01 D Dipole : (MAX)   3.1609 D (AVE)   2.1566 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.1609 D (AVE)   2.1566 D ==
==rms of dipole :  0.418E-04 D Dipole : (MAX)   3.1609 D (AVE)   2.1566 D ==
==rms of dipole :  0.749E-05 D Dipole : (MAX)   3.1609 D (AVE)   2.1566 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.1609 D (AVE)   2.1566 D ==
==rms of dipole :  0.395E-06 D Dipole : (MAX)   3.1609 D (AVE)   2.1566 D ==
== Upol   2.3660 kJ/mol ==
  482  672 0.3559( 0.41 0.39 0.27)   -23.50-1185.04  7.80 -1175.59 0.86704 32'49
==rms of dipole :  0.832E-01 D Dipole : (MAX)   3.1480 D (AVE)   2.1564 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1480 D (AVE)   2.1564 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.1480 D (AVE)   2.1564 D ==
==rms of dipole :  0.742E-05 D Dipole : (MAX)   3.1480 D (AVE)   2.1564 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.1480 D (AVE)   2.1564 D ==
==rms of dipole :  0.386E-06 D Dipole : (MAX)   3.1480 D (AVE)   2.1564 D ==
== Upol   2.3657 kJ/mol ==
  483  672 0.3597( 0.41 0.39 0.28)   -23.50-1185.03  7.80 -1175.57 0.86704 32'50
==rms of dipole :  0.832E-01 D Dipole : (MAX)   3.1345 D (AVE)   2.1562 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1345 D (AVE)   2.1562 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.1345 D (AVE)   2.1562 D ==
==rms of dipole :  0.744E-05 D Dipole : (MAX)   3.1345 D (AVE)   2.1562 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.1345 D (AVE)   2.1562 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.1345 D (AVE)   2.1562 D ==
== Upol   2.3654 kJ/mol ==
  484  672 0.3630( 0.42 0.39 0.28)   -23.49-1185.02  7.81 -1175.55 0.86703 32'50
==rms of dipole :  0.832E-01 D Dipole : (MAX)   3.1233 D (AVE)   2.1560 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.1233 D (AVE)   2.1560 D ==
==rms of dipole :  0.405E-04 D Dipole : (MAX)   3.1233 D (AVE)   2.1560 D ==
==rms of dipole :  0.735E-05 D Dipole : (MAX)   3.1233 D (AVE)   2.1560 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.1233 D (AVE)   2.1560 D ==
==rms of dipole :  0.382E-06 D Dipole : (MAX)   3.1233 D (AVE)   2.1560 D ==
== Upol   2.3650 kJ/mol ==
  485  672 0.3658( 0.42 0.40 0.28)   -23.49-1185.01  7.81 -1175.54 0.86703 32'51
      Msd:   0.187(O)   0.984(H)   0.000(L)   0.000( )   0.000( )    94.1(   92957)
==rms of dipole :  0.832E-01 D Dipole : (MAX)   3.1228 D (AVE)   2.1558 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.1228 D (AVE)   2.1558 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.1228 D (AVE)   2.1558 D ==
==rms of dipole :  0.741E-05 D Dipole : (MAX)   3.1228 D (AVE)   2.1558 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.1228 D (AVE)   2.1558 D ==
==rms of dipole :  0.388E-06 D Dipole : (MAX)   3.1228 D (AVE)   2.1558 D ==
== Upol   2.3647 kJ/mol ==
  486  672 0.3676( 0.42 0.40 0.29)   -23.49-1185.00  7.82 -1175.52 0.86702 32'52
==rms of dipole :  0.832E-01 D Dipole : (MAX)   3.1219 D (AVE)   2.1557 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1219 D (AVE)   2.1557 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.1219 D (AVE)   2.1557 D ==
==rms of dipole :  0.731E-05 D Dipole : (MAX)   3.1219 D (AVE)   2.1557 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.1219 D (AVE)   2.1557 D ==
==rms of dipole :  0.375E-06 D Dipole : (MAX)   3.1219 D (AVE)   2.1557 D ==
== Upol   2.3642 kJ/mol ==
  487  672 0.3685( 0.42 0.40 0.29)   -23.49-1184.99  7.82 -1175.51 0.86701 32'52
==rms of dipole :  0.832E-01 D Dipole : (MAX)   3.1206 D (AVE)   2.1555 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1206 D (AVE)   2.1555 D ==
==rms of dipole :  0.407E-04 D Dipole : (MAX)   3.1206 D (AVE)   2.1555 D ==
==rms of dipole :  0.732E-05 D Dipole : (MAX)   3.1206 D (AVE)   2.1555 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.1206 D (AVE)   2.1555 D ==
==rms of dipole :  0.377E-06 D Dipole : (MAX)   3.1206 D (AVE)   2.1555 D ==
== Upol   2.3638 kJ/mol ==
  488  672 0.3688( 0.42 0.40 0.29)   -23.49-1184.99  7.82 -1175.50 0.86700 32'53
==rms of dipole :  0.832E-01 D Dipole : (MAX)   3.1188 D (AVE)   2.1554 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.1188 D (AVE)   2.1554 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.1188 D (AVE)   2.1554 D ==
==rms of dipole :  0.742E-05 D Dipole : (MAX)   3.1188 D (AVE)   2.1554 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.1188 D (AVE)   2.1554 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.1188 D (AVE)   2.1554 D ==
== Upol   2.3633 kJ/mol ==
  489  672 0.3682( 0.42 0.40 0.29)   -23.48-1184.98  7.83 -1175.48 0.86699 32'53
==rms of dipole :  0.832E-01 D Dipole : (MAX)   3.1166 D (AVE)   2.1553 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.1166 D (AVE)   2.1553 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.1166 D (AVE)   2.1553 D ==
==rms of dipole :  0.745E-05 D Dipole : (MAX)   3.1166 D (AVE)   2.1553 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.1166 D (AVE)   2.1553 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.1166 D (AVE)   2.1553 D ==
== Upol   2.3628 kJ/mol ==
  490  672 0.3667( 0.42 0.39 0.29)   -23.48-1184.98  7.83 -1175.47 0.86699 32'54
      Msd:   0.190(O)   0.995(H)   0.000(L)   0.000( )   0.000( )    94.1(   92938)
==rms of dipole :  0.832E-01 D Dipole : (MAX)   3.1139 D (AVE)   2.1552 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.1139 D (AVE)   2.1552 D ==
==rms of dipole :  0.418E-04 D Dipole : (MAX)   3.1139 D (AVE)   2.1552 D ==
==rms of dipole :  0.747E-05 D Dipole : (MAX)   3.1139 D (AVE)   2.1552 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.1139 D (AVE)   2.1552 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.1139 D (AVE)   2.1552 D ==
== Upol   2.3623 kJ/mol ==
  491  672 0.3647( 0.42 0.39 0.28)   -23.48-1184.98  7.84 -1175.46 0.86698 32'55
==rms of dipole :  0.831E-01 D Dipole : (MAX)   3.1108 D (AVE)   2.1551 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.1108 D (AVE)   2.1551 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.1108 D (AVE)   2.1551 D ==
==rms of dipole :  0.737E-05 D Dipole : (MAX)   3.1108 D (AVE)   2.1551 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.1108 D (AVE)   2.1551 D ==
==rms of dipole :  0.383E-06 D Dipole : (MAX)   3.1108 D (AVE)   2.1551 D ==
== Upol   2.3618 kJ/mol ==
  492  672 0.3621( 0.42 0.39 0.28)   -23.48-1184.97  7.84 -1175.45 0.86697 32'55
==rms of dipole :  0.831E-01 D Dipole : (MAX)   3.1073 D (AVE)   2.1550 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.1073 D (AVE)   2.1550 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.1073 D (AVE)   2.1550 D ==
==rms of dipole :  0.750E-05 D Dipole : (MAX)   3.1073 D (AVE)   2.1550 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.1073 D (AVE)   2.1550 D ==
==rms of dipole :  0.396E-06 D Dipole : (MAX)   3.1073 D (AVE)   2.1550 D ==
== Upol   2.3612 kJ/mol ==
  493  672 0.3595( 0.41 0.39 0.28)   -23.47-1184.97  7.85 -1175.44 0.86696 32'56
==rms of dipole :  0.831E-01 D Dipole : (MAX)   3.1033 D (AVE)   2.1549 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1033 D (AVE)   2.1549 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.1033 D (AVE)   2.1549 D ==
==rms of dipole :  0.748E-05 D Dipole : (MAX)   3.1033 D (AVE)   2.1549 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.1033 D (AVE)   2.1549 D ==
==rms of dipole :  0.397E-06 D Dipole : (MAX)   3.1033 D (AVE)   2.1549 D ==
== Upol   2.3606 kJ/mol ==
  494  672 0.3572( 0.41 0.39 0.28)   -23.47-1184.98  7.85 -1175.43 0.86696 32'56
==rms of dipole :  0.831E-01 D Dipole : (MAX)   3.0989 D (AVE)   2.1548 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0989 D (AVE)   2.1548 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.0989 D (AVE)   2.1548 D ==
==rms of dipole :  0.744E-05 D Dipole : (MAX)   3.0989 D (AVE)   2.1548 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.0989 D (AVE)   2.1548 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.0989 D (AVE)   2.1548 D ==
== Upol   2.3599 kJ/mol ==
  495  672 0.3555( 0.41 0.39 0.27)   -23.47-1184.98  7.86 -1175.42 0.86695 32'57
      Msd:   0.193(O)   1.005(H)   0.000(L)   0.000( )   0.000( )    94.1(   92852)
==rms of dipole :  0.831E-01 D Dipole : (MAX)   3.0941 D (AVE)   2.1547 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.0941 D (AVE)   2.1547 D ==
==rms of dipole :  0.420E-04 D Dipole : (MAX)   3.0941 D (AVE)   2.1547 D ==
==rms of dipole :  0.756E-05 D Dipole : (MAX)   3.0941 D (AVE)   2.1547 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.0941 D (AVE)   2.1547 D ==
==rms of dipole :  0.395E-06 D Dipole : (MAX)   3.0941 D (AVE)   2.1547 D ==
== Upol   2.3593 kJ/mol ==
  496  672 0.3543( 0.40 0.39 0.27)   -23.46-1184.98  7.86 -1175.41 0.86695 32'57
==rms of dipole :  0.831E-01 D Dipole : (MAX)   3.0888 D (AVE)   2.1547 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0888 D (AVE)   2.1547 D ==
==rms of dipole :  0.424E-04 D Dipole : (MAX)   3.0888 D (AVE)   2.1547 D ==
==rms of dipole :  0.760E-05 D Dipole : (MAX)   3.0888 D (AVE)   2.1547 D ==
==rms of dipole :  0.175E-05 D Dipole : (MAX)   3.0888 D (AVE)   2.1547 D ==
==rms of dipole :  0.403E-06 D Dipole : (MAX)   3.0888 D (AVE)   2.1547 D ==
== Upol   2.3586 kJ/mol ==
  497  672 0.3535( 0.40 0.39 0.27)   -23.46-1184.99  7.86 -1175.41 0.86694 32'58
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.0832 D (AVE)   2.1547 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0832 D (AVE)   2.1547 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.0832 D (AVE)   2.1547 D ==
==rms of dipole :  0.750E-05 D Dipole : (MAX)   3.0832 D (AVE)   2.1547 D ==
==rms of dipole :  0.173E-05 D Dipole : (MAX)   3.0832 D (AVE)   2.1547 D ==
==rms of dipole :  0.401E-06 D Dipole : (MAX)   3.0832 D (AVE)   2.1547 D ==
== Upol   2.3579 kJ/mol ==
  498  672 0.3523( 0.39 0.39 0.27)   -23.46-1185.00  7.87 -1175.41 0.86694 32'59
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.0771 D (AVE)   2.1546 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0771 D (AVE)   2.1546 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.0771 D (AVE)   2.1546 D ==
==rms of dipole :  0.740E-05 D Dipole : (MAX)   3.0771 D (AVE)   2.1546 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.0771 D (AVE)   2.1546 D ==
==rms of dipole :  0.392E-06 D Dipole : (MAX)   3.0771 D (AVE)   2.1546 D ==
== Upol   2.3572 kJ/mol ==
  499  672 0.3507( 0.39 0.40 0.27)   -23.45-1185.00  7.87 -1175.40 0.86694 32'59
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.0706 D (AVE)   2.1546 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0706 D (AVE)   2.1546 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.0706 D (AVE)   2.1546 D ==
==rms of dipole :  0.726E-05 D Dipole : (MAX)   3.0706 D (AVE)   2.1546 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.0706 D (AVE)   2.1546 D ==
==rms of dipole :  0.377E-06 D Dipole : (MAX)   3.0706 D (AVE)   2.1546 D ==
== Upol   2.3564 kJ/mol ==
  500  673 0.3483( 0.38 0.40 0.27)   -23.45-1185.01  7.88 -1175.40 0.86694 33' 0
      Msd:   0.197(O)   1.015(H)   0.000(L)   0.000( )   0.000( )    94.1(   93277)
--------------------------------------------------------------------------------
 Avr   673 0.3520( 0.38 0.35 0.33)   -23.46-1185.17  7.90 -1175.54 0.86728
 Std     0 0.0082( 0.03 0.02 0.03)     0.03    0.15  0.11     0.24 0.00030
--------------------------------------------------------------------------------
 Temperatures: O : 661 H : 678
--------------------------------------------------------------------------------
===============  Files were updated  =============  End=  1000  ===============
<<<=====  FIPC water model                                              ====>>>
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.0637 D (AVE)   2.1546 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.0637 D (AVE)   2.1546 D ==
==rms of dipole :  0.418E-04 D Dipole : (MAX)   3.0637 D (AVE)   2.1546 D ==
==rms of dipole :  0.755E-05 D Dipole : (MAX)   3.0637 D (AVE)   2.1546 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.0637 D (AVE)   2.1546 D ==
==rms of dipole :  0.398E-06 D Dipole : (MAX)   3.0637 D (AVE)   2.1546 D ==
== Upol   2.3557 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  501  673 0.3454( 0.37 0.40 0.26)   -23.45-1185.02  7.88 -1175.40 0.86693 33' 0
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0622 D (AVE)   2.1546 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.0622 D (AVE)   2.1546 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.0622 D (AVE)   2.1546 D ==
==rms of dipole :  0.733E-05 D Dipole : (MAX)   3.0622 D (AVE)   2.1546 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0622 D (AVE)   2.1546 D ==
==rms of dipole :  0.377E-06 D Dipole : (MAX)   3.0622 D (AVE)   2.1546 D ==
== Upol   2.3550 kJ/mol ==
  502  673 0.3422( 0.37 0.40 0.26)   -23.44-1185.03  7.88 -1175.40 0.86693 33' 1
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0632 D (AVE)   2.1546 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.0632 D (AVE)   2.1546 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.0632 D (AVE)   2.1546 D ==
==rms of dipole :  0.736E-05 D Dipole : (MAX)   3.0632 D (AVE)   2.1546 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.0632 D (AVE)   2.1546 D ==
==rms of dipole :  0.383E-06 D Dipole : (MAX)   3.0632 D (AVE)   2.1546 D ==
== Upol   2.3543 kJ/mol ==
  503  673 0.3387( 0.36 0.40 0.26)   -23.44-1185.04  7.89 -1175.41 0.86693 33' 2
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.0638 D (AVE)   2.1546 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0638 D (AVE)   2.1546 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.0638 D (AVE)   2.1546 D ==
==rms of dipole :  0.743E-05 D Dipole : (MAX)   3.0638 D (AVE)   2.1546 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.0638 D (AVE)   2.1546 D ==
==rms of dipole :  0.392E-06 D Dipole : (MAX)   3.0638 D (AVE)   2.1546 D ==
== Upol   2.3536 kJ/mol ==
  504  673 0.3356( 0.36 0.40 0.25)   -23.43-1185.05  7.89 -1175.41 0.86693 33' 2
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.0640 D (AVE)   2.1547 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.0640 D (AVE)   2.1547 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.0640 D (AVE)   2.1547 D ==
==rms of dipole :  0.748E-05 D Dipole : (MAX)   3.0640 D (AVE)   2.1547 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.0640 D (AVE)   2.1547 D ==
==rms of dipole :  0.393E-06 D Dipole : (MAX)   3.0640 D (AVE)   2.1547 D ==
== Upol   2.3528 kJ/mol ==
  505  673 0.3327( 0.35 0.40 0.25)   -23.43-1185.06  7.89 -1175.41 0.86694 33' 3
      Msd:   0.200(O)   1.025(H)   0.000(L)   0.000( )   0.000( )    94.1(   93464)
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.0639 D (AVE)   2.1547 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.0639 D (AVE)   2.1547 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.0639 D (AVE)   2.1547 D ==
==rms of dipole :  0.736E-05 D Dipole : (MAX)   3.0639 D (AVE)   2.1547 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0639 D (AVE)   2.1547 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.0639 D (AVE)   2.1547 D ==
== Upol   2.3521 kJ/mol ==
  506  673 0.3301( 0.35 0.40 0.24)   -23.43-1185.07  7.90 -1175.41 0.86694 33' 3
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.0634 D (AVE)   2.1548 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.0634 D (AVE)   2.1548 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.0634 D (AVE)   2.1548 D ==
==rms of dipole :  0.714E-05 D Dipole : (MAX)   3.0634 D (AVE)   2.1548 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.0634 D (AVE)   2.1548 D ==
==rms of dipole :  0.367E-06 D Dipole : (MAX)   3.0634 D (AVE)   2.1548 D ==
== Upol   2.3514 kJ/mol ==
  507  673 0.3278( 0.35 0.40 0.24)   -23.42-1185.09  7.90 -1175.42 0.86694 33' 4
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.0625 D (AVE)   2.1548 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0625 D (AVE)   2.1548 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.0625 D (AVE)   2.1548 D ==
==rms of dipole :  0.720E-05 D Dipole : (MAX)   3.0625 D (AVE)   2.1548 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.0625 D (AVE)   2.1548 D ==
==rms of dipole :  0.372E-06 D Dipole : (MAX)   3.0625 D (AVE)   2.1548 D ==
== Upol   2.3508 kJ/mol ==
  508  673 0.3258( 0.35 0.40 0.24)   -23.42-1185.10  7.90 -1175.42 0.86695 33' 4
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.0613 D (AVE)   2.1549 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0613 D (AVE)   2.1549 D ==
==rms of dipole :  0.407E-04 D Dipole : (MAX)   3.0613 D (AVE)   2.1549 D ==
==rms of dipole :  0.723E-05 D Dipole : (MAX)   3.0613 D (AVE)   2.1549 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.0613 D (AVE)   2.1549 D ==
==rms of dipole :  0.373E-06 D Dipole : (MAX)   3.0613 D (AVE)   2.1549 D ==
== Upol   2.3501 kJ/mol ==
  509  673 0.3238( 0.34 0.39 0.23)   -23.42-1185.11  7.90 -1175.43 0.86696 33' 5
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.0597 D (AVE)   2.1550 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.0597 D (AVE)   2.1550 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.0597 D (AVE)   2.1550 D ==
==rms of dipole :  0.733E-05 D Dipole : (MAX)   3.0597 D (AVE)   2.1550 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.0597 D (AVE)   2.1550 D ==
==rms of dipole :  0.377E-06 D Dipole : (MAX)   3.0597 D (AVE)   2.1550 D ==
== Upol   2.3494 kJ/mol ==
  510  673 0.3219( 0.34 0.39 0.23)   -23.41-1185.12  7.91 -1175.44 0.86696 33' 6
      Msd:   0.204(O)   1.034(H)   0.000(L)   0.000( )   0.000( )    94.1(   93527)
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.0577 D (AVE)   2.1551 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.0577 D (AVE)   2.1551 D ==
==rms of dipole :  0.407E-04 D Dipole : (MAX)   3.0577 D (AVE)   2.1551 D ==
==rms of dipole :  0.734E-05 D Dipole : (MAX)   3.0577 D (AVE)   2.1551 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0577 D (AVE)   2.1551 D ==
==rms of dipole :  0.383E-06 D Dipole : (MAX)   3.0577 D (AVE)   2.1551 D ==
== Upol   2.3488 kJ/mol ==
  511  673 0.3199( 0.34 0.39 0.23)   -23.41-1185.13  7.91 -1175.44 0.86697 33' 6
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.0554 D (AVE)   2.1552 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.0554 D (AVE)   2.1552 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.0554 D (AVE)   2.1552 D ==
==rms of dipole :  0.750E-05 D Dipole : (MAX)   3.0554 D (AVE)   2.1552 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.0554 D (AVE)   2.1552 D ==
==rms of dipole :  0.394E-06 D Dipole : (MAX)   3.0554 D (AVE)   2.1552 D ==
== Upol   2.3481 kJ/mol ==
  512  673 0.3181( 0.34 0.39 0.22)   -23.41-1185.15  7.91 -1175.45 0.86698 33' 7
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.0527 D (AVE)   2.1553 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0527 D (AVE)   2.1553 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.0527 D (AVE)   2.1553 D ==
==rms of dipole :  0.729E-05 D Dipole : (MAX)   3.0527 D (AVE)   2.1553 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.0527 D (AVE)   2.1553 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.0527 D (AVE)   2.1553 D ==
== Upol   2.3475 kJ/mol ==
  513  673 0.3165( 0.34 0.39 0.22)   -23.41-1185.16  7.91 -1175.46 0.86699 33' 7
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.0497 D (AVE)   2.1554 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.0497 D (AVE)   2.1554 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.0497 D (AVE)   2.1554 D ==
==rms of dipole :  0.727E-05 D Dipole : (MAX)   3.0497 D (AVE)   2.1554 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.0497 D (AVE)   2.1554 D ==
==rms of dipole :  0.374E-06 D Dipole : (MAX)   3.0497 D (AVE)   2.1554 D ==
== Upol   2.3469 kJ/mol ==
  514  673 0.3155( 0.34 0.38 0.22)   -23.40-1185.17  7.91 -1175.46 0.86700 33' 8
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.0462 D (AVE)   2.1555 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.0462 D (AVE)   2.1555 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.0462 D (AVE)   2.1555 D ==
==rms of dipole :  0.739E-05 D Dipole : (MAX)   3.0462 D (AVE)   2.1555 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.0462 D (AVE)   2.1555 D ==
==rms of dipole :  0.382E-06 D Dipole : (MAX)   3.0462 D (AVE)   2.1555 D ==
== Upol   2.3463 kJ/mol ==
  515  673 0.3151( 0.34 0.38 0.22)   -23.40-1185.18  7.91 -1175.47 0.86701 33' 9
      Msd:   0.208(O)   1.044(H)   0.000(L)   0.000( )   0.000( )    94.0(   93526)
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.0425 D (AVE)   2.1557 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.0425 D (AVE)   2.1557 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.0425 D (AVE)   2.1557 D ==
==rms of dipole :  0.731E-05 D Dipole : (MAX)   3.0425 D (AVE)   2.1557 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.0425 D (AVE)   2.1557 D ==
==rms of dipole :  0.369E-06 D Dipole : (MAX)   3.0425 D (AVE)   2.1557 D ==
== Upol   2.3458 kJ/mol ==
  516  673 0.3155( 0.34 0.38 0.22)   -23.40-1185.19  7.91 -1175.48 0.86702 33' 9
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.0383 D (AVE)   2.1558 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.0383 D (AVE)   2.1558 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.0383 D (AVE)   2.1558 D ==
==rms of dipole :  0.739E-05 D Dipole : (MAX)   3.0383 D (AVE)   2.1558 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0383 D (AVE)   2.1558 D ==
==rms of dipole :  0.376E-06 D Dipole : (MAX)   3.0383 D (AVE)   2.1558 D ==
== Upol   2.3452 kJ/mol ==
  517  673 0.3167( 0.35 0.38 0.23)   -23.39-1185.20  7.91 -1175.49 0.86703 33'10
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.0338 D (AVE)   2.1559 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.0338 D (AVE)   2.1559 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.0338 D (AVE)   2.1559 D ==
==rms of dipole :  0.759E-05 D Dipole : (MAX)   3.0338 D (AVE)   2.1559 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.0338 D (AVE)   2.1559 D ==
==rms of dipole :  0.399E-06 D Dipole : (MAX)   3.0338 D (AVE)   2.1559 D ==
== Upol   2.3447 kJ/mol ==
  518  673 0.3183( 0.35 0.38 0.23)   -23.39-1185.21  7.91 -1175.49 0.86704 33'10
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.0290 D (AVE)   2.1561 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0290 D (AVE)   2.1561 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.0290 D (AVE)   2.1561 D ==
==rms of dipole :  0.719E-05 D Dipole : (MAX)   3.0290 D (AVE)   2.1561 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.0290 D (AVE)   2.1561 D ==
==rms of dipole :  0.372E-06 D Dipole : (MAX)   3.0290 D (AVE)   2.1561 D ==
== Upol   2.3441 kJ/mol ==
  519  673 0.3205( 0.35 0.37 0.24)   -23.39-1185.21  7.91 -1175.50 0.86705 33'11
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.0238 D (AVE)   2.1563 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.0238 D (AVE)   2.1563 D ==
==rms of dipole :  0.401E-04 D Dipole : (MAX)   3.0238 D (AVE)   2.1563 D ==
==rms of dipole :  0.717E-05 D Dipole : (MAX)   3.0238 D (AVE)   2.1563 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.0238 D (AVE)   2.1563 D ==
==rms of dipole :  0.372E-06 D Dipole : (MAX)   3.0238 D (AVE)   2.1563 D ==
== Upol   2.3436 kJ/mol ==
  520  673 0.3223( 0.35 0.37 0.24)   -23.39-1185.22  7.91 -1175.51 0.86706 33'11
      Msd:   0.211(O)   1.053(H)   0.000(L)   0.000( )   0.000( )    94.0(   93491)
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.0183 D (AVE)   2.1564 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.0183 D (AVE)   2.1564 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.0183 D (AVE)   2.1564 D ==
==rms of dipole :  0.726E-05 D Dipole : (MAX)   3.0183 D (AVE)   2.1564 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.0183 D (AVE)   2.1564 D ==
==rms of dipole :  0.370E-06 D Dipole : (MAX)   3.0183 D (AVE)   2.1564 D ==
== Upol   2.3431 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  521  673 0.3238( 0.35 0.37 0.25)   -23.38-1185.23  7.91 -1175.51 0.86707 33'12
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.0124 D (AVE)   2.1566 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0124 D (AVE)   2.1566 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.0124 D (AVE)   2.1566 D ==
==rms of dipole :  0.716E-05 D Dipole : (MAX)   3.0124 D (AVE)   2.1566 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.0124 D (AVE)   2.1566 D ==
==rms of dipole :  0.361E-06 D Dipole : (MAX)   3.0124 D (AVE)   2.1566 D ==
== Upol   2.3425 kJ/mol ==
  522  673 0.3248( 0.35 0.37 0.25)   -23.38-1185.23  7.91 -1175.52 0.86708 33'13
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.0170 D (AVE)   2.1568 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0170 D (AVE)   2.1568 D ==
==rms of dipole :  0.420E-04 D Dipole : (MAX)   3.0170 D (AVE)   2.1568 D ==
==rms of dipole :  0.756E-05 D Dipole : (MAX)   3.0170 D (AVE)   2.1568 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.0170 D (AVE)   2.1568 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.0170 D (AVE)   2.1568 D ==
== Upol   2.3420 kJ/mol ==
  523  673 0.3255( 0.35 0.37 0.26)   -23.38-1185.24  7.90 -1175.52 0.86709 33'13
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.0269 D (AVE)   2.1570 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.0269 D (AVE)   2.1570 D ==
==rms of dipole :  0.421E-04 D Dipole : (MAX)   3.0269 D (AVE)   2.1570 D ==
==rms of dipole :  0.757E-05 D Dipole : (MAX)   3.0269 D (AVE)   2.1570 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.0269 D (AVE)   2.1570 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.0269 D (AVE)   2.1570 D ==
== Upol   2.3415 kJ/mol ==
  524  673 0.3260( 0.35 0.37 0.26)   -23.38-1185.25  7.90 -1175.53 0.86710 33'14
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.0364 D (AVE)   2.1572 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.0364 D (AVE)   2.1572 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.0364 D (AVE)   2.1572 D ==
==rms of dipole :  0.748E-05 D Dipole : (MAX)   3.0364 D (AVE)   2.1572 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.0364 D (AVE)   2.1572 D ==
==rms of dipole :  0.385E-06 D Dipole : (MAX)   3.0364 D (AVE)   2.1572 D ==
== Upol   2.3410 kJ/mol ==
  525  673 0.3263( 0.35 0.37 0.27)   -23.37-1185.25  7.90 -1175.53 0.86711 33'14
      Msd:   0.215(O)   1.063(H)   0.000(L)   0.000( )   0.000( )    94.0(   93574)
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.0465 D (AVE)   2.1574 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0465 D (AVE)   2.1574 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.0465 D (AVE)   2.1574 D ==
==rms of dipole :  0.748E-05 D Dipole : (MAX)   3.0465 D (AVE)   2.1574 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.0465 D (AVE)   2.1574 D ==
==rms of dipole :  0.390E-06 D Dipole : (MAX)   3.0465 D (AVE)   2.1574 D ==
== Upol   2.3405 kJ/mol ==
  526  673 0.3266( 0.34 0.37 0.27)   -23.37-1185.26  7.90 -1175.54 0.86712 33'15
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.0565 D (AVE)   2.1576 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0565 D (AVE)   2.1576 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.0565 D (AVE)   2.1576 D ==
==rms of dipole :  0.726E-05 D Dipole : (MAX)   3.0565 D (AVE)   2.1576 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.0565 D (AVE)   2.1576 D ==
==rms of dipole :  0.373E-06 D Dipole : (MAX)   3.0565 D (AVE)   2.1576 D ==
== Upol   2.3400 kJ/mol ==
  527  673 0.3270( 0.34 0.37 0.27)   -23.37-1185.26  7.89 -1175.54 0.86713 33'16
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.0659 D (AVE)   2.1579 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.0659 D (AVE)   2.1579 D ==
==rms of dipole :  0.400E-04 D Dipole : (MAX)   3.0659 D (AVE)   2.1579 D ==
==rms of dipole :  0.716E-05 D Dipole : (MAX)   3.0659 D (AVE)   2.1579 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.0659 D (AVE)   2.1579 D ==
==rms of dipole :  0.365E-06 D Dipole : (MAX)   3.0659 D (AVE)   2.1579 D ==
== Upol   2.3395 kJ/mol ==
  528  673 0.3272( 0.33 0.38 0.27)   -23.37-1185.26  7.89 -1175.55 0.86714 33'16
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.0746 D (AVE)   2.1581 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.0747 D (AVE)   2.1581 D ==
==rms of dipole :  0.407E-04 D Dipole : (MAX)   3.0747 D (AVE)   2.1581 D ==
==rms of dipole :  0.719E-05 D Dipole : (MAX)   3.0747 D (AVE)   2.1581 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.0747 D (AVE)   2.1581 D ==
==rms of dipole :  0.361E-06 D Dipole : (MAX)   3.0747 D (AVE)   2.1581 D ==
== Upol   2.3391 kJ/mol ==
  529  673 0.3273( 0.33 0.38 0.27)   -23.37-1185.26  7.89 -1175.55 0.86715 33'17
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.0827 D (AVE)   2.1583 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.0827 D (AVE)   2.1583 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.0827 D (AVE)   2.1583 D ==
==rms of dipole :  0.727E-05 D Dipole : (MAX)   3.0827 D (AVE)   2.1583 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.0827 D (AVE)   2.1583 D ==
==rms of dipole :  0.368E-06 D Dipole : (MAX)   3.0827 D (AVE)   2.1583 D ==
== Upol   2.3386 kJ/mol ==
  530  673 0.3272( 0.33 0.38 0.27)   -23.36-1185.27  7.89 -1175.56 0.86716 33'17
      Msd:   0.218(O)   1.072(H)   0.000(L)   0.000( )   0.000( )    94.0(   93751)
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.0901 D (AVE)   2.1586 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.0901 D (AVE)   2.1586 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.0901 D (AVE)   2.1586 D ==
==rms of dipole :  0.730E-05 D Dipole : (MAX)   3.0901 D (AVE)   2.1586 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0901 D (AVE)   2.1586 D ==
==rms of dipole :  0.376E-06 D Dipole : (MAX)   3.0901 D (AVE)   2.1586 D ==
== Upol   2.3383 kJ/mol ==
  531  673 0.3267( 0.32 0.39 0.27)   -23.36-1185.27  7.88 -1175.56 0.86717 33'18
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.0968 D (AVE)   2.1588 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0968 D (AVE)   2.1588 D ==
==rms of dipole :  0.398E-04 D Dipole : (MAX)   3.0968 D (AVE)   2.1588 D ==
==rms of dipole :  0.713E-05 D Dipole : (MAX)   3.0968 D (AVE)   2.1588 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.0968 D (AVE)   2.1588 D ==
==rms of dipole :  0.369E-06 D Dipole : (MAX)   3.0968 D (AVE)   2.1588 D ==
== Upol   2.3379 kJ/mol ==
  532  673 0.3257( 0.32 0.39 0.27)   -23.36-1185.26  7.88 -1175.56 0.86718 33'18
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.1029 D (AVE)   2.1591 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.1029 D (AVE)   2.1591 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.1029 D (AVE)   2.1591 D ==
==rms of dipole :  0.731E-05 D Dipole : (MAX)   3.1029 D (AVE)   2.1591 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.1029 D (AVE)   2.1591 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.1029 D (AVE)   2.1591 D ==
== Upol   2.3376 kJ/mol ==
  533  673 0.3242( 0.31 0.39 0.27)   -23.36-1185.26  7.87 -1175.57 0.86718 33'19
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.1082 D (AVE)   2.1594 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.1082 D (AVE)   2.1594 D ==
==rms of dipole :  0.393E-04 D Dipole : (MAX)   3.1082 D (AVE)   2.1594 D ==
==rms of dipole :  0.715E-05 D Dipole : (MAX)   3.1082 D (AVE)   2.1594 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.1082 D (AVE)   2.1594 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.1082 D (AVE)   2.1594 D ==
== Upol   2.3374 kJ/mol ==
  534  673 0.3222( 0.31 0.39 0.27)   -23.36-1185.26  7.87 -1175.57 0.86719 33'20
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.1128 D (AVE)   2.1596 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.1128 D (AVE)   2.1596 D ==
==rms of dipole :  0.401E-04 D Dipole : (MAX)   3.1128 D (AVE)   2.1596 D ==
==rms of dipole :  0.724E-05 D Dipole : (MAX)   3.1128 D (AVE)   2.1596 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.1128 D (AVE)   2.1596 D ==
==rms of dipole :  0.377E-06 D Dipole : (MAX)   3.1128 D (AVE)   2.1596 D ==
== Upol   2.3372 kJ/mol ==
  535  672 0.3198( 0.30 0.38 0.27)   -23.36-1185.25  7.87 -1175.57 0.86720 33'20
      Msd:   0.222(O)   1.081(H)   0.000(L)   0.000( )   0.000( )    94.0(   93721)
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.1168 D (AVE)   2.1599 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.1168 D (AVE)   2.1599 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.1168 D (AVE)   2.1599 D ==
==rms of dipole :  0.740E-05 D Dipole : (MAX)   3.1168 D (AVE)   2.1599 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.1168 D (AVE)   2.1599 D ==
==rms of dipole :  0.386E-06 D Dipole : (MAX)   3.1168 D (AVE)   2.1599 D ==
== Upol   2.3370 kJ/mol ==
  536  672 0.3170( 0.30 0.38 0.27)   -23.36-1185.25  7.86 -1175.57 0.86721 33'21
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.1200 D (AVE)   2.1602 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.1200 D (AVE)   2.1602 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.1200 D (AVE)   2.1602 D ==
==rms of dipole :  0.714E-05 D Dipole : (MAX)   3.1200 D (AVE)   2.1602 D ==
==rms of dipole :  0.158E-05 D Dipole : (MAX)   3.1200 D (AVE)   2.1602 D ==
==rms of dipole :  0.365E-06 D Dipole : (MAX)   3.1200 D (AVE)   2.1602 D ==
== Upol   2.3369 kJ/mol ==
  537  672 0.3142( 0.29 0.38 0.27)   -23.36-1185.24  7.86 -1175.56 0.86722 33'21
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.1225 D (AVE)   2.1605 D ==
==rms of dipole :  0.279E-03 D Dipole : (MAX)   3.1225 D (AVE)   2.1605 D ==
==rms of dipole :  0.394E-04 D Dipole : (MAX)   3.1225 D (AVE)   2.1605 D ==
==rms of dipole :  0.689E-05 D Dipole : (MAX)   3.1225 D (AVE)   2.1605 D ==
==rms of dipole :  0.151E-05 D Dipole : (MAX)   3.1225 D (AVE)   2.1605 D ==
==rms of dipole :  0.348E-06 D Dipole : (MAX)   3.1225 D (AVE)   2.1605 D ==
== Upol   2.3368 kJ/mol ==
  538  672 0.3117( 0.29 0.38 0.27)   -23.36-1185.24  7.86 -1175.56 0.86723 33'22
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.1257 D (AVE)   2.1607 D ==
==rms of dipole :  0.279E-03 D Dipole : (MAX)   3.1257 D (AVE)   2.1607 D ==
==rms of dipole :  0.398E-04 D Dipole : (MAX)   3.1257 D (AVE)   2.1607 D ==
==rms of dipole :  0.710E-05 D Dipole : (MAX)   3.1257 D (AVE)   2.1607 D ==
==rms of dipole :  0.157E-05 D Dipole : (MAX)   3.1257 D (AVE)   2.1607 D ==
==rms of dipole :  0.365E-06 D Dipole : (MAX)   3.1257 D (AVE)   2.1607 D ==
== Upol   2.3368 kJ/mol ==
  539  672 0.3098( 0.28 0.37 0.27)   -23.36-1185.23  7.85 -1175.56 0.86725 33'23
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.1344 D (AVE)   2.1610 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.1344 D (AVE)   2.1610 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.1344 D (AVE)   2.1610 D ==
==rms of dipole :  0.735E-05 D Dipole : (MAX)   3.1344 D (AVE)   2.1610 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.1344 D (AVE)   2.1610 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.1344 D (AVE)   2.1610 D ==
== Upol   2.3368 kJ/mol ==
  540  672 0.3088( 0.28 0.37 0.27)   -23.36-1185.23  7.85 -1175.56 0.86726 33'23
      Msd:   0.226(O)   1.090(H)   0.000(L)   0.000( )   0.000( )    94.1(   93744)
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.1425 D (AVE)   2.1613 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1425 D (AVE)   2.1613 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.1425 D (AVE)   2.1613 D ==
==rms of dipole :  0.728E-05 D Dipole : (MAX)   3.1425 D (AVE)   2.1613 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.1425 D (AVE)   2.1613 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.1425 D (AVE)   2.1613 D ==
== Upol   2.3368 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  541  672 0.3086( 0.28 0.37 0.27)   -23.36-1185.23  7.85 -1175.56 0.86728 33'24
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.1501 D (AVE)   2.1616 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1501 D (AVE)   2.1616 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.1501 D (AVE)   2.1616 D ==
==rms of dipole :  0.739E-05 D Dipole : (MAX)   3.1501 D (AVE)   2.1616 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.1501 D (AVE)   2.1616 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.1501 D (AVE)   2.1616 D ==
== Upol   2.3369 kJ/mol ==
  542  672 0.3091( 0.28 0.38 0.28)   -23.36-1185.22  7.84 -1175.56 0.86729 33'24
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.1571 D (AVE)   2.1619 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1571 D (AVE)   2.1619 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.1571 D (AVE)   2.1619 D ==
==rms of dipole :  0.727E-05 D Dipole : (MAX)   3.1571 D (AVE)   2.1619 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.1571 D (AVE)   2.1619 D ==
==rms of dipole :  0.372E-06 D Dipole : (MAX)   3.1571 D (AVE)   2.1619 D ==
== Upol   2.3370 kJ/mol ==
  543  673 0.3096( 0.27 0.38 0.28)   -23.36-1185.22  7.84 -1175.56 0.86730 33'25
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.1636 D (AVE)   2.1622 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.1636 D (AVE)   2.1622 D ==
==rms of dipole :  0.405E-04 D Dipole : (MAX)   3.1636 D (AVE)   2.1622 D ==
==rms of dipole :  0.720E-05 D Dipole : (MAX)   3.1636 D (AVE)   2.1622 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.1636 D (AVE)   2.1622 D ==
==rms of dipole :  0.373E-06 D Dipole : (MAX)   3.1636 D (AVE)   2.1622 D ==
== Upol   2.3371 kJ/mol ==
  544  673 0.3100( 0.27 0.38 0.28)   -23.36-1185.22  7.84 -1175.56 0.86731 33'25
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1696 D (AVE)   2.1625 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.1696 D (AVE)   2.1625 D ==
==rms of dipole :  0.401E-04 D Dipole : (MAX)   3.1696 D (AVE)   2.1625 D ==
==rms of dipole :  0.703E-05 D Dipole : (MAX)   3.1696 D (AVE)   2.1625 D ==
==rms of dipole :  0.158E-05 D Dipole : (MAX)   3.1696 D (AVE)   2.1625 D ==
==rms of dipole :  0.355E-06 D Dipole : (MAX)   3.1696 D (AVE)   2.1625 D ==
== Upol   2.3372 kJ/mol ==
  545  673 0.3100( 0.27 0.39 0.28)   -23.36-1185.22  7.84 -1175.56 0.86732 33'26
      Msd:   0.229(O)   1.100(H)   0.000(L)   0.000( )   0.000( )    94.0(   93653)
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1750 D (AVE)   2.1628 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.1750 D (AVE)   2.1628 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.1750 D (AVE)   2.1628 D ==
==rms of dipole :  0.725E-05 D Dipole : (MAX)   3.1750 D (AVE)   2.1628 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.1750 D (AVE)   2.1628 D ==
==rms of dipole :  0.375E-06 D Dipole : (MAX)   3.1750 D (AVE)   2.1628 D ==
== Upol   2.3374 kJ/mol ==
  546  672 0.3098( 0.26 0.39 0.28)   -23.37-1185.21  7.83 -1175.56 0.86733 33'27
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1798 D (AVE)   2.1631 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.1798 D (AVE)   2.1631 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.1798 D (AVE)   2.1631 D ==
==rms of dipole :  0.738E-05 D Dipole : (MAX)   3.1798 D (AVE)   2.1631 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.1798 D (AVE)   2.1631 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.1798 D (AVE)   2.1631 D ==
== Upol   2.3375 kJ/mol ==
  547  672 0.3095( 0.26 0.39 0.28)   -23.37-1185.21  7.83 -1175.56 0.86734 33'27
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.1841 D (AVE)   2.1633 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.1841 D (AVE)   2.1633 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.1841 D (AVE)   2.1633 D ==
==rms of dipole :  0.750E-05 D Dipole : (MAX)   3.1841 D (AVE)   2.1633 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.1841 D (AVE)   2.1633 D ==
==rms of dipole :  0.391E-06 D Dipole : (MAX)   3.1841 D (AVE)   2.1633 D ==
== Upol   2.3377 kJ/mol ==
  548  672 0.3098( 0.26 0.39 0.28)   -23.37-1185.21  7.83 -1175.56 0.86735 33'28
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.1878 D (AVE)   2.1636 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1878 D (AVE)   2.1636 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.1878 D (AVE)   2.1636 D ==
==rms of dipole :  0.750E-05 D Dipole : (MAX)   3.1878 D (AVE)   2.1636 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.1878 D (AVE)   2.1636 D ==
==rms of dipole :  0.391E-06 D Dipole : (MAX)   3.1878 D (AVE)   2.1636 D ==
== Upol   2.3379 kJ/mol ==
  549  672 0.3106( 0.26 0.39 0.28)   -23.37-1185.20  7.83 -1175.56 0.86736 33'28
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.1909 D (AVE)   2.1639 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.1909 D (AVE)   2.1639 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.1909 D (AVE)   2.1639 D ==
==rms of dipole :  0.733E-05 D Dipole : (MAX)   3.1909 D (AVE)   2.1639 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.1909 D (AVE)   2.1639 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.1909 D (AVE)   2.1639 D ==
== Upol   2.3381 kJ/mol ==
  550  673 0.3125( 0.27 0.39 0.28)   -23.37-1185.20  7.83 -1175.56 0.86736 33'29
      Msd:   0.233(O)   1.109(H)   0.000(L)   0.000( )   0.000( )    94.0(   93766)
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.1934 D (AVE)   2.1642 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.1934 D (AVE)   2.1642 D ==
==rms of dipole :  0.405E-04 D Dipole : (MAX)   3.1934 D (AVE)   2.1642 D ==
==rms of dipole :  0.730E-05 D Dipole : (MAX)   3.1934 D (AVE)   2.1642 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.1934 D (AVE)   2.1642 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.1934 D (AVE)   2.1642 D ==
== Upol   2.3383 kJ/mol ==
  551  673 0.3155( 0.27 0.39 0.28)   -23.37-1185.20  7.83 -1175.56 0.86737 33'30
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.1954 D (AVE)   2.1645 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.1954 D (AVE)   2.1645 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.1954 D (AVE)   2.1645 D ==
==rms of dipole :  0.732E-05 D Dipole : (MAX)   3.1954 D (AVE)   2.1645 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.1954 D (AVE)   2.1645 D ==
==rms of dipole :  0.390E-06 D Dipole : (MAX)   3.1954 D (AVE)   2.1645 D ==
== Upol   2.3385 kJ/mol ==
  552  673 0.3192( 0.27 0.40 0.29)   -23.37-1185.20  7.83 -1175.57 0.86738 33'30
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1967 D (AVE)   2.1648 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.1967 D (AVE)   2.1648 D ==
==rms of dipole :  0.405E-04 D Dipole : (MAX)   3.1967 D (AVE)   2.1648 D ==
==rms of dipole :  0.730E-05 D Dipole : (MAX)   3.1967 D (AVE)   2.1648 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.1967 D (AVE)   2.1648 D ==
==rms of dipole :  0.382E-06 D Dipole : (MAX)   3.1967 D (AVE)   2.1648 D ==
== Upol   2.3387 kJ/mol ==
  553  673 0.3239( 0.28 0.40 0.29)   -23.38-1185.20  7.83 -1175.57 0.86738 33'31
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1975 D (AVE)   2.1650 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.1975 D (AVE)   2.1650 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.1975 D (AVE)   2.1650 D ==
==rms of dipole :  0.734E-05 D Dipole : (MAX)   3.1975 D (AVE)   2.1650 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.1975 D (AVE)   2.1650 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.1975 D (AVE)   2.1650 D ==
== Upol   2.3390 kJ/mol ==
  554  673 0.3288( 0.29 0.40 0.30)   -23.38-1185.21  7.83 -1175.57 0.86739 33'31
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1976 D (AVE)   2.1653 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.1976 D (AVE)   2.1653 D ==
==rms of dipole :  0.421E-04 D Dipole : (MAX)   3.1976 D (AVE)   2.1653 D ==
==rms of dipole :  0.757E-05 D Dipole : (MAX)   3.1976 D (AVE)   2.1653 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.1976 D (AVE)   2.1653 D ==
==rms of dipole :  0.392E-06 D Dipole : (MAX)   3.1976 D (AVE)   2.1653 D ==
== Upol   2.3393 kJ/mol ==
  555  673 0.3335( 0.29 0.40 0.31)   -23.38-1185.21  7.83 -1175.57 0.86739 33'32
      Msd:   0.237(O)   1.118(H)   0.000(L)   0.000( )   0.000( )    94.0(   93507)
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1972 D (AVE)   2.1656 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.1972 D (AVE)   2.1656 D ==
==rms of dipole :  0.420E-04 D Dipole : (MAX)   3.1972 D (AVE)   2.1656 D ==
==rms of dipole :  0.750E-05 D Dipole : (MAX)   3.1972 D (AVE)   2.1656 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.1972 D (AVE)   2.1656 D ==
==rms of dipole :  0.391E-06 D Dipole : (MAX)   3.1972 D (AVE)   2.1656 D ==
== Upol   2.3396 kJ/mol ==
  556  673 0.3376( 0.30 0.41 0.31)   -23.38-1185.21  7.83 -1175.57 0.86739 33'33
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1961 D (AVE)   2.1659 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.1961 D (AVE)   2.1659 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.1961 D (AVE)   2.1659 D ==
==rms of dipole :  0.727E-05 D Dipole : (MAX)   3.1961 D (AVE)   2.1659 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.1961 D (AVE)   2.1659 D ==
==rms of dipole :  0.382E-06 D Dipole : (MAX)   3.1961 D (AVE)   2.1659 D ==
== Upol   2.3400 kJ/mol ==
  557  673 0.3412( 0.30 0.41 0.31)   -23.38-1185.21  7.83 -1175.58 0.86739 33'33
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1945 D (AVE)   2.1661 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.1945 D (AVE)   2.1661 D ==
==rms of dipole :  0.397E-04 D Dipole : (MAX)   3.1945 D (AVE)   2.1661 D ==
==rms of dipole :  0.711E-05 D Dipole : (MAX)   3.1945 D (AVE)   2.1661 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.1945 D (AVE)   2.1661 D ==
==rms of dipole :  0.371E-06 D Dipole : (MAX)   3.1945 D (AVE)   2.1661 D ==
== Upol   2.3403 kJ/mol ==
  558  672 0.3441( 0.30 0.41 0.32)   -23.38-1185.21  7.83 -1175.58 0.86739 33'34
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1923 D (AVE)   2.1664 D ==
==rms of dipole :  0.279E-03 D Dipole : (MAX)   3.1923 D (AVE)   2.1664 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.1923 D (AVE)   2.1664 D ==
==rms of dipole :  0.723E-05 D Dipole : (MAX)   3.1923 D (AVE)   2.1664 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.1923 D (AVE)   2.1664 D ==
==rms of dipole :  0.380E-06 D Dipole : (MAX)   3.1923 D (AVE)   2.1664 D ==
== Upol   2.3407 kJ/mol ==
  559  672 0.3464( 0.31 0.41 0.32)   -23.39-1185.21  7.84 -1175.58 0.86738 33'34
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1894 D (AVE)   2.1667 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.1894 D (AVE)   2.1667 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.1894 D (AVE)   2.1667 D ==
==rms of dipole :  0.737E-05 D Dipole : (MAX)   3.1894 D (AVE)   2.1667 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.1894 D (AVE)   2.1667 D ==
==rms of dipole :  0.386E-06 D Dipole : (MAX)   3.1894 D (AVE)   2.1667 D ==
== Upol   2.3411 kJ/mol ==
  560  672 0.3485( 0.31 0.42 0.32)   -23.39-1185.20  7.84 -1175.58 0.86738 33'35
      Msd:   0.240(O)   1.128(H)   0.000(L)   0.000( )   0.000( )    94.0(   93597)
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1859 D (AVE)   2.1670 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.1859 D (AVE)   2.1670 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.1859 D (AVE)   2.1670 D ==
==rms of dipole :  0.731E-05 D Dipole : (MAX)   3.1859 D (AVE)   2.1670 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.1859 D (AVE)   2.1670 D ==
==rms of dipole :  0.382E-06 D Dipole : (MAX)   3.1859 D (AVE)   2.1670 D ==
== Upol   2.3416 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  561  672 0.3503( 0.31 0.42 0.32)   -23.39-1185.20  7.84 -1175.58 0.86738 33'35
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1819 D (AVE)   2.1672 D ==
==rms of dipole :  0.277E-03 D Dipole : (MAX)   3.1819 D (AVE)   2.1672 D ==
==rms of dipole :  0.400E-04 D Dipole : (MAX)   3.1819 D (AVE)   2.1672 D ==
==rms of dipole :  0.712E-05 D Dipole : (MAX)   3.1819 D (AVE)   2.1672 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.1819 D (AVE)   2.1672 D ==
==rms of dipole :  0.368E-06 D Dipole : (MAX)   3.1819 D (AVE)   2.1672 D ==
== Upol   2.3420 kJ/mol ==
  562  672 0.3519( 0.32 0.42 0.32)   -23.40-1185.20  7.85 -1175.57 0.86737 33'36
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1772 D (AVE)   2.1675 D ==
==rms of dipole :  0.277E-03 D Dipole : (MAX)   3.1772 D (AVE)   2.1675 D ==
==rms of dipole :  0.393E-04 D Dipole : (MAX)   3.1772 D (AVE)   2.1675 D ==
==rms of dipole :  0.703E-05 D Dipole : (MAX)   3.1772 D (AVE)   2.1675 D ==
==rms of dipole :  0.158E-05 D Dipole : (MAX)   3.1772 D (AVE)   2.1675 D ==
==rms of dipole :  0.366E-06 D Dipole : (MAX)   3.1772 D (AVE)   2.1675 D ==
== Upol   2.3425 kJ/mol ==
  563  672 0.3534( 0.32 0.42 0.32)   -23.40-1185.20  7.85 -1175.57 0.86736 33'37
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1719 D (AVE)   2.1677 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.1719 D (AVE)   2.1677 D ==
==rms of dipole :  0.401E-04 D Dipole : (MAX)   3.1719 D (AVE)   2.1677 D ==
==rms of dipole :  0.727E-05 D Dipole : (MAX)   3.1719 D (AVE)   2.1677 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.1719 D (AVE)   2.1677 D ==
==rms of dipole :  0.385E-06 D Dipole : (MAX)   3.1719 D (AVE)   2.1677 D ==
== Upol   2.3430 kJ/mol ==
  564  672 0.3547( 0.32 0.42 0.32)   -23.40-1185.20  7.85 -1175.57 0.86736 33'37
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1661 D (AVE)   2.1680 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.1661 D (AVE)   2.1680 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.1661 D (AVE)   2.1680 D ==
==rms of dipole :  0.724E-05 D Dipole : (MAX)   3.1661 D (AVE)   2.1680 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.1661 D (AVE)   2.1680 D ==
==rms of dipole :  0.388E-06 D Dipole : (MAX)   3.1661 D (AVE)   2.1680 D ==
== Upol   2.3436 kJ/mol ==
  565  672 0.3558( 0.32 0.42 0.32)   -23.40-1185.19  7.86 -1175.57 0.86735 33'38
      Msd:   0.244(O)   1.137(H)   0.000(L)   0.000( )   0.000( )    94.0(   93450)
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.1596 D (AVE)   2.1683 D ==
==rms of dipole :  0.277E-03 D Dipole : (MAX)   3.1596 D (AVE)   2.1683 D ==
==rms of dipole :  0.397E-04 D Dipole : (MAX)   3.1596 D (AVE)   2.1683 D ==
==rms of dipole :  0.713E-05 D Dipole : (MAX)   3.1596 D (AVE)   2.1683 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.1596 D (AVE)   2.1683 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.1596 D (AVE)   2.1683 D ==
== Upol   2.3441 kJ/mol ==
  566  672 0.3565( 0.33 0.42 0.32)   -23.41-1185.19  7.86 -1175.56 0.86734 33'38
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.1525 D (AVE)   2.1685 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.1525 D (AVE)   2.1685 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.1525 D (AVE)   2.1685 D ==
==rms of dipole :  0.720E-05 D Dipole : (MAX)   3.1525 D (AVE)   2.1685 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.1525 D (AVE)   2.1685 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.1525 D (AVE)   2.1685 D ==
== Upol   2.3447 kJ/mol ==
  567  672 0.3568( 0.33 0.42 0.32)   -23.41-1185.19  7.87 -1175.56 0.86733 33'39
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.1449 D (AVE)   2.1688 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.1449 D (AVE)   2.1688 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.1449 D (AVE)   2.1688 D ==
==rms of dipole :  0.739E-05 D Dipole : (MAX)   3.1449 D (AVE)   2.1688 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.1449 D (AVE)   2.1688 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.1449 D (AVE)   2.1688 D ==
== Upol   2.3453 kJ/mol ==
  568  672 0.3568( 0.33 0.42 0.32)   -23.41-1185.19  7.88 -1175.56 0.86733 33'40
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.1366 D (AVE)   2.1690 D ==
==rms of dipole :  0.278E-03 D Dipole : (MAX)   3.1366 D (AVE)   2.1690 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.1366 D (AVE)   2.1690 D ==
==rms of dipole :  0.723E-05 D Dipole : (MAX)   3.1366 D (AVE)   2.1690 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.1366 D (AVE)   2.1690 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.1366 D (AVE)   2.1690 D ==
== Upol   2.3460 kJ/mol ==
  569  672 0.3561( 0.33 0.42 0.31)   -23.42-1185.19  7.88 -1175.55 0.86732 33'40
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.1278 D (AVE)   2.1693 D ==
==rms of dipole :  0.278E-03 D Dipole : (MAX)   3.1278 D (AVE)   2.1693 D ==
==rms of dipole :  0.397E-04 D Dipole : (MAX)   3.1278 D (AVE)   2.1693 D ==
==rms of dipole :  0.711E-05 D Dipole : (MAX)   3.1278 D (AVE)   2.1693 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.1278 D (AVE)   2.1693 D ==
==rms of dipole :  0.371E-06 D Dipole : (MAX)   3.1278 D (AVE)   2.1693 D ==
== Upol   2.3466 kJ/mol ==
  570  672 0.3551( 0.33 0.42 0.31)   -23.42-1185.18  7.89 -1175.55 0.86731 33'41
      Msd:   0.248(O)   1.147(H)   0.000(L)   0.000( )   0.000( )    94.0(   93211)
==rms of dipole :  0.823E-01 D Dipole : (MAX)   3.1184 D (AVE)   2.1695 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.1184 D (AVE)   2.1695 D ==
==rms of dipole :  0.398E-04 D Dipole : (MAX)   3.1184 D (AVE)   2.1695 D ==
==rms of dipole :  0.717E-05 D Dipole : (MAX)   3.1184 D (AVE)   2.1695 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.1184 D (AVE)   2.1695 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.1184 D (AVE)   2.1695 D ==
== Upol   2.3472 kJ/mol ==
  571  672 0.3534( 0.34 0.42 0.31)   -23.43-1185.18  7.90 -1175.54 0.86730 33'41
==rms of dipole :  0.823E-01 D Dipole : (MAX)   3.1085 D (AVE)   2.1697 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.1085 D (AVE)   2.1697 D ==
==rms of dipole :  0.399E-04 D Dipole : (MAX)   3.1085 D (AVE)   2.1697 D ==
==rms of dipole :  0.717E-05 D Dipole : (MAX)   3.1085 D (AVE)   2.1697 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.1085 D (AVE)   2.1697 D ==
==rms of dipole :  0.375E-06 D Dipole : (MAX)   3.1085 D (AVE)   2.1697 D ==
== Upol   2.3479 kJ/mol ==
  572  672 0.3514( 0.34 0.42 0.30)   -23.43-1185.18  7.90 -1175.54 0.86730 33'42
==rms of dipole :  0.823E-01 D Dipole : (MAX)   3.1139 D (AVE)   2.1700 D ==
==rms of dipole :  0.277E-03 D Dipole : (MAX)   3.1139 D (AVE)   2.1700 D ==
==rms of dipole :  0.391E-04 D Dipole : (MAX)   3.1139 D (AVE)   2.1700 D ==
==rms of dipole :  0.694E-05 D Dipole : (MAX)   3.1139 D (AVE)   2.1700 D ==
==rms of dipole :  0.154E-05 D Dipole : (MAX)   3.1139 D (AVE)   2.1700 D ==
==rms of dipole :  0.356E-06 D Dipole : (MAX)   3.1139 D (AVE)   2.1700 D ==
== Upol   2.3486 kJ/mol ==
  573  672 0.3492( 0.34 0.41 0.30)   -23.43-1185.18  7.91 -1175.53 0.86729 33'42
==rms of dipole :  0.822E-01 D Dipole : (MAX)   3.1295 D (AVE)   2.1702 D ==
==rms of dipole :  0.277E-03 D Dipole : (MAX)   3.1295 D (AVE)   2.1702 D ==
==rms of dipole :  0.391E-04 D Dipole : (MAX)   3.1295 D (AVE)   2.1702 D ==
==rms of dipole :  0.694E-05 D Dipole : (MAX)   3.1295 D (AVE)   2.1702 D ==
==rms of dipole :  0.154E-05 D Dipole : (MAX)   3.1295 D (AVE)   2.1702 D ==
==rms of dipole :  0.358E-06 D Dipole : (MAX)   3.1295 D (AVE)   2.1702 D ==
== Upol   2.3492 kJ/mol ==
  574  672 0.3473( 0.34 0.41 0.29)   -23.44-1185.18  7.92 -1175.53 0.86729 33'43
==rms of dipole :  0.822E-01 D Dipole : (MAX)   3.1447 D (AVE)   2.1704 D ==
==rms of dipole :  0.279E-03 D Dipole : (MAX)   3.1447 D (AVE)   2.1704 D ==
==rms of dipole :  0.398E-04 D Dipole : (MAX)   3.1447 D (AVE)   2.1704 D ==
==rms of dipole :  0.710E-05 D Dipole : (MAX)   3.1447 D (AVE)   2.1704 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.1447 D (AVE)   2.1704 D ==
==rms of dipole :  0.366E-06 D Dipole : (MAX)   3.1447 D (AVE)   2.1704 D ==
== Upol   2.3499 kJ/mol ==
  575  672 0.3455( 0.34 0.41 0.29)   -23.44-1185.18  7.93 -1175.52 0.86728 33'44
      Msd:   0.252(O)   1.156(H)   0.000(L)   0.000( )   0.000( )    94.0(   93368)
==rms of dipole :  0.821E-01 D Dipole : (MAX)   3.1595 D (AVE)   2.1706 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.1595 D (AVE)   2.1706 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.1595 D (AVE)   2.1706 D ==
==rms of dipole :  0.728E-05 D Dipole : (MAX)   3.1595 D (AVE)   2.1706 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.1595 D (AVE)   2.1706 D ==
==rms of dipole :  0.373E-06 D Dipole : (MAX)   3.1595 D (AVE)   2.1706 D ==
== Upol   2.3506 kJ/mol ==
  576  672 0.3441( 0.34 0.41 0.29)   -23.45-1185.18  7.93 -1175.52 0.86728 33'44
==rms of dipole :  0.821E-01 D Dipole : (MAX)   3.1739 D (AVE)   2.1708 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1739 D (AVE)   2.1708 D ==
==rms of dipole :  0.405E-04 D Dipole : (MAX)   3.1739 D (AVE)   2.1708 D ==
==rms of dipole :  0.723E-05 D Dipole : (MAX)   3.1739 D (AVE)   2.1708 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.1739 D (AVE)   2.1708 D ==
==rms of dipole :  0.373E-06 D Dipole : (MAX)   3.1739 D (AVE)   2.1708 D ==
== Upol   2.3513 kJ/mol ==
  577  672 0.3432( 0.34 0.41 0.28)   -23.45-1185.19  7.94 -1175.52 0.86728 33'45
==rms of dipole :  0.820E-01 D Dipole : (MAX)   3.1880 D (AVE)   2.1710 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1880 D (AVE)   2.1710 D ==
==rms of dipole :  0.401E-04 D Dipole : (MAX)   3.1880 D (AVE)   2.1710 D ==
==rms of dipole :  0.720E-05 D Dipole : (MAX)   3.1880 D (AVE)   2.1710 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.1880 D (AVE)   2.1710 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.1880 D (AVE)   2.1710 D ==
== Upol   2.3520 kJ/mol ==
  578  672 0.3428( 0.33 0.42 0.28)   -23.45-1185.19  7.95 -1175.52 0.86728 33'45
==rms of dipole :  0.820E-01 D Dipole : (MAX)   3.2017 D (AVE)   2.1712 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.2017 D (AVE)   2.1712 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.2017 D (AVE)   2.1712 D ==
==rms of dipole :  0.727E-05 D Dipole : (MAX)   3.2017 D (AVE)   2.1712 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.2017 D (AVE)   2.1712 D ==
==rms of dipole :  0.385E-06 D Dipole : (MAX)   3.2017 D (AVE)   2.1712 D ==
== Upol   2.3527 kJ/mol ==
  579  672 0.3429( 0.33 0.42 0.28)   -23.46-1185.20  7.96 -1175.51 0.86728 33'46
==rms of dipole :  0.820E-01 D Dipole : (MAX)   3.2150 D (AVE)   2.1714 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.2150 D (AVE)   2.1714 D ==
==rms of dipole :  0.405E-04 D Dipole : (MAX)   3.2150 D (AVE)   2.1714 D ==
==rms of dipole :  0.730E-05 D Dipole : (MAX)   3.2150 D (AVE)   2.1714 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.2150 D (AVE)   2.1714 D ==
==rms of dipole :  0.380E-06 D Dipole : (MAX)   3.2150 D (AVE)   2.1714 D ==
== Upol   2.3534 kJ/mol ==
  580  672 0.3433( 0.33 0.42 0.28)   -23.46-1185.20  7.97 -1175.51 0.86728 33'46
      Msd:   0.256(O)   1.166(H)   0.000(L)   0.000( )   0.000( )    94.0(   93331)
==rms of dipole :  0.820E-01 D Dipole : (MAX)   3.2279 D (AVE)   2.1715 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.2279 D (AVE)   2.1715 D ==
==rms of dipole :  0.399E-04 D Dipole : (MAX)   3.2279 D (AVE)   2.1715 D ==
==rms of dipole :  0.718E-05 D Dipole : (MAX)   3.2279 D (AVE)   2.1715 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.2279 D (AVE)   2.1715 D ==
==rms of dipole :  0.373E-06 D Dipole : (MAX)   3.2279 D (AVE)   2.1715 D ==
== Upol   2.3541 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  581  672 0.3438( 0.33 0.43 0.27)   -23.47-1185.21  7.98 -1175.51 0.86728 33'47
==rms of dipole :  0.819E-01 D Dipole : (MAX)   3.2403 D (AVE)   2.1717 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.2403 D (AVE)   2.1717 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.2403 D (AVE)   2.1717 D ==
==rms of dipole :  0.724E-05 D Dipole : (MAX)   3.2403 D (AVE)   2.1717 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.2403 D (AVE)   2.1717 D ==
==rms of dipole :  0.375E-06 D Dipole : (MAX)   3.2403 D (AVE)   2.1717 D ==
== Upol   2.3548 kJ/mol ==
  582  673 0.3440( 0.33 0.43 0.27)   -23.47-1185.21  7.99 -1175.51 0.86728 33'48
==rms of dipole :  0.819E-01 D Dipole : (MAX)   3.2524 D (AVE)   2.1719 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.2524 D (AVE)   2.1719 D ==
==rms of dipole :  0.405E-04 D Dipole : (MAX)   3.2524 D (AVE)   2.1719 D ==
==rms of dipole :  0.728E-05 D Dipole : (MAX)   3.2524 D (AVE)   2.1719 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.2524 D (AVE)   2.1719 D ==
==rms of dipole :  0.375E-06 D Dipole : (MAX)   3.2524 D (AVE)   2.1719 D ==
== Upol   2.3555 kJ/mol ==
  583  673 0.3437( 0.33 0.43 0.27)   -23.47-1185.22  7.99 -1175.51 0.86727 33'48
==rms of dipole :  0.818E-01 D Dipole : (MAX)   3.2641 D (AVE)   2.1720 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.2641 D (AVE)   2.1720 D ==
==rms of dipole :  0.399E-04 D Dipole : (MAX)   3.2641 D (AVE)   2.1720 D ==
==rms of dipole :  0.718E-05 D Dipole : (MAX)   3.2641 D (AVE)   2.1720 D ==
==rms of dipole :  0.158E-05 D Dipole : (MAX)   3.2641 D (AVE)   2.1720 D ==
==rms of dipole :  0.366E-06 D Dipole : (MAX)   3.2641 D (AVE)   2.1720 D ==
== Upol   2.3562 kJ/mol ==
  584  673 0.3429( 0.32 0.44 0.27)   -23.48-1185.22  8.00 -1175.52 0.86727 33'49
==rms of dipole :  0.818E-01 D Dipole : (MAX)   3.2753 D (AVE)   2.1721 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.2753 D (AVE)   2.1721 D ==
==rms of dipole :  0.396E-04 D Dipole : (MAX)   3.2753 D (AVE)   2.1721 D ==
==rms of dipole :  0.701E-05 D Dipole : (MAX)   3.2753 D (AVE)   2.1721 D ==
==rms of dipole :  0.155E-05 D Dipole : (MAX)   3.2753 D (AVE)   2.1721 D ==
==rms of dipole :  0.356E-06 D Dipole : (MAX)   3.2753 D (AVE)   2.1721 D ==
== Upol   2.3569 kJ/mol ==
  585  673 0.3416( 0.32 0.44 0.27)   -23.48-1185.23  8.01 -1175.52 0.86727 33'49
      Msd:   0.259(O)   1.176(H)   0.000(L)   0.000( )   0.000( )    94.0(   93283)
==rms of dipole :  0.817E-01 D Dipole : (MAX)   3.2861 D (AVE)   2.1723 D ==
==rms of dipole :  0.278E-03 D Dipole : (MAX)   3.2861 D (AVE)   2.1723 D ==
==rms of dipole :  0.391E-04 D Dipole : (MAX)   3.2861 D (AVE)   2.1723 D ==
==rms of dipole :  0.698E-05 D Dipole : (MAX)   3.2861 D (AVE)   2.1723 D ==
==rms of dipole :  0.152E-05 D Dipole : (MAX)   3.2861 D (AVE)   2.1723 D ==
==rms of dipole :  0.350E-06 D Dipole : (MAX)   3.2861 D (AVE)   2.1723 D ==
== Upol   2.3576 kJ/mol ==
  586  673 0.3400( 0.31 0.44 0.27)   -23.49-1185.23  8.02 -1175.52 0.86727 33'50
==rms of dipole :  0.816E-01 D Dipole : (MAX)   3.2965 D (AVE)   2.1724 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.2965 D (AVE)   2.1724 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.2965 D (AVE)   2.1724 D ==
==rms of dipole :  0.729E-05 D Dipole : (MAX)   3.2965 D (AVE)   2.1724 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.2965 D (AVE)   2.1724 D ==
==rms of dipole :  0.376E-06 D Dipole : (MAX)   3.2965 D (AVE)   2.1724 D ==
== Upol   2.3583 kJ/mol ==
  587  672 0.3379( 0.31 0.44 0.27)   -23.49-1185.24  8.03 -1175.52 0.86727 33'51
==rms of dipole :  0.815E-01 D Dipole : (MAX)   3.3064 D (AVE)   2.1725 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.3064 D (AVE)   2.1725 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.3064 D (AVE)   2.1725 D ==
==rms of dipole :  0.727E-05 D Dipole : (MAX)   3.3064 D (AVE)   2.1725 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.3064 D (AVE)   2.1725 D ==
==rms of dipole :  0.369E-06 D Dipole : (MAX)   3.3064 D (AVE)   2.1725 D ==
== Upol   2.3590 kJ/mol ==
  588  673 0.3359( 0.31 0.44 0.26)   -23.49-1185.24  8.04 -1175.52 0.86727 33'51
==rms of dipole :  0.815E-01 D Dipole : (MAX)   3.3159 D (AVE)   2.1726 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.3159 D (AVE)   2.1726 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.3159 D (AVE)   2.1726 D ==
==rms of dipole :  0.731E-05 D Dipole : (MAX)   3.3159 D (AVE)   2.1726 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.3159 D (AVE)   2.1726 D ==
==rms of dipole :  0.377E-06 D Dipole : (MAX)   3.3159 D (AVE)   2.1726 D ==
== Upol   2.3597 kJ/mol ==
  589  673 0.3343( 0.31 0.44 0.26)   -23.50-1185.24  8.04 -1175.52 0.86728 33'52
==rms of dipole :  0.814E-01 D Dipole : (MAX)   3.3250 D (AVE)   2.1727 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.3250 D (AVE)   2.1727 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.3250 D (AVE)   2.1727 D ==
==rms of dipole :  0.728E-05 D Dipole : (MAX)   3.3250 D (AVE)   2.1727 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.3250 D (AVE)   2.1727 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.3250 D (AVE)   2.1727 D ==
== Upol   2.3604 kJ/mol ==
  590  673 0.3329( 0.31 0.43 0.26)   -23.50-1185.25  8.05 -1175.52 0.86728 33'52
      Msd:   0.263(O)   1.185(H)   0.000(L)   0.000( )   0.000( )    94.0(   93107)
==rms of dipole :  0.814E-01 D Dipole : (MAX)   3.3335 D (AVE)   2.1728 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.3335 D (AVE)   2.1728 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.3335 D (AVE)   2.1728 D ==
==rms of dipole :  0.738E-05 D Dipole : (MAX)   3.3335 D (AVE)   2.1728 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.3335 D (AVE)   2.1728 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.3335 D (AVE)   2.1728 D ==
== Upol   2.3610 kJ/mol ==
  591  673 0.3319( 0.31 0.43 0.25)   -23.51-1185.25  8.06 -1175.52 0.86728 33'53
==rms of dipole :  0.813E-01 D Dipole : (MAX)   3.3417 D (AVE)   2.1729 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.3417 D (AVE)   2.1729 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.3417 D (AVE)   2.1729 D ==
==rms of dipole :  0.740E-05 D Dipole : (MAX)   3.3417 D (AVE)   2.1729 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.3417 D (AVE)   2.1729 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.3417 D (AVE)   2.1729 D ==
== Upol   2.3617 kJ/mol ==
  592  673 0.3314( 0.31 0.43 0.25)   -23.51-1185.26  8.06 -1175.52 0.86728 33'53
==rms of dipole :  0.813E-01 D Dipole : (MAX)   3.3493 D (AVE)   2.1730 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.3493 D (AVE)   2.1730 D ==
==rms of dipole :  0.401E-04 D Dipole : (MAX)   3.3493 D (AVE)   2.1730 D ==
==rms of dipole :  0.719E-05 D Dipole : (MAX)   3.3493 D (AVE)   2.1730 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.3493 D (AVE)   2.1730 D ==
==rms of dipole :  0.377E-06 D Dipole : (MAX)   3.3493 D (AVE)   2.1730 D ==
== Upol   2.3623 kJ/mol ==
  593  673 0.3315( 0.31 0.43 0.25)   -23.51-1185.26  8.07 -1175.52 0.86729 33'54
==rms of dipole :  0.813E-01 D Dipole : (MAX)   3.3565 D (AVE)   2.1730 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.3565 D (AVE)   2.1730 D ==
==rms of dipole :  0.405E-04 D Dipole : (MAX)   3.3565 D (AVE)   2.1730 D ==
==rms of dipole :  0.726E-05 D Dipole : (MAX)   3.3565 D (AVE)   2.1730 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.3565 D (AVE)   2.1730 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.3565 D (AVE)   2.1730 D ==
== Upol   2.3629 kJ/mol ==
  594  673 0.3326( 0.32 0.43 0.25)   -23.52-1185.27  8.08 -1175.52 0.86729 33'55
==rms of dipole :  0.812E-01 D Dipole : (MAX)   3.3632 D (AVE)   2.1731 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.3632 D (AVE)   2.1731 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.3632 D (AVE)   2.1731 D ==
==rms of dipole :  0.749E-05 D Dipole : (MAX)   3.3632 D (AVE)   2.1731 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.3632 D (AVE)   2.1731 D ==
==rms of dipole :  0.393E-06 D Dipole : (MAX)   3.3632 D (AVE)   2.1731 D ==
== Upol   2.3635 kJ/mol ==
  595  673 0.3346( 0.32 0.44 0.24)   -23.52-1185.28  8.08 -1175.53 0.86729 33'55
      Msd:   0.267(O)   1.195(H)   0.000(L)   0.000( )   0.000( )    94.0(   92935)
==rms of dipole :  0.812E-01 D Dipole : (MAX)   3.3695 D (AVE)   2.1731 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.3695 D (AVE)   2.1731 D ==
==rms of dipole :  0.424E-04 D Dipole : (MAX)   3.3695 D (AVE)   2.1731 D ==
==rms of dipole :  0.772E-05 D Dipole : (MAX)   3.3695 D (AVE)   2.1731 D ==
==rms of dipole :  0.174E-05 D Dipole : (MAX)   3.3695 D (AVE)   2.1731 D ==
==rms of dipole :  0.405E-06 D Dipole : (MAX)   3.3695 D (AVE)   2.1731 D ==
== Upol   2.3641 kJ/mol ==
  596  673 0.3377( 0.32 0.44 0.25)   -23.52-1185.28  8.09 -1175.53 0.86729 33'56
==rms of dipole :  0.812E-01 D Dipole : (MAX)   3.3752 D (AVE)   2.1732 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.3752 D (AVE)   2.1732 D ==
==rms of dipole :  0.423E-04 D Dipole : (MAX)   3.3752 D (AVE)   2.1732 D ==
==rms of dipole :  0.770E-05 D Dipole : (MAX)   3.3752 D (AVE)   2.1732 D ==
==rms of dipole :  0.173E-05 D Dipole : (MAX)   3.3752 D (AVE)   2.1732 D ==
==rms of dipole :  0.404E-06 D Dipole : (MAX)   3.3752 D (AVE)   2.1732 D ==
== Upol   2.3646 kJ/mol ==
  597  673 0.3416( 0.33 0.45 0.25)   -23.53-1185.29  8.09 -1175.54 0.86729 33'56
==rms of dipole :  0.812E-01 D Dipole : (MAX)   3.3805 D (AVE)   2.1732 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.3805 D (AVE)   2.1732 D ==
==rms of dipole :  0.420E-04 D Dipole : (MAX)   3.3805 D (AVE)   2.1732 D ==
==rms of dipole :  0.761E-05 D Dipole : (MAX)   3.3805 D (AVE)   2.1732 D ==
==rms of dipole :  0.172E-05 D Dipole : (MAX)   3.3805 D (AVE)   2.1732 D ==
==rms of dipole :  0.402E-06 D Dipole : (MAX)   3.3805 D (AVE)   2.1732 D ==
== Upol   2.3652 kJ/mol ==
  598  673 0.3459( 0.33 0.45 0.26)   -23.53-1185.30  8.10 -1175.54 0.86729 33'57
==rms of dipole :  0.811E-01 D Dipole : (MAX)   3.3852 D (AVE)   2.1732 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.3852 D (AVE)   2.1732 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.3852 D (AVE)   2.1732 D ==
==rms of dipole :  0.753E-05 D Dipole : (MAX)   3.3852 D (AVE)   2.1732 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.3852 D (AVE)   2.1732 D ==
==rms of dipole :  0.395E-06 D Dipole : (MAX)   3.3852 D (AVE)   2.1732 D ==
== Upol   2.3657 kJ/mol ==
  599  673 0.3502( 0.33 0.45 0.26)   -23.53-1185.31  8.10 -1175.55 0.86728 33'58
==rms of dipole :  0.811E-01 D Dipole : (MAX)   3.3895 D (AVE)   2.1732 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.3895 D (AVE)   2.1732 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.3895 D (AVE)   2.1732 D ==
==rms of dipole :  0.749E-05 D Dipole : (MAX)   3.3895 D (AVE)   2.1732 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.3895 D (AVE)   2.1732 D ==
==rms of dipole :  0.398E-06 D Dipole : (MAX)   3.3895 D (AVE)   2.1732 D ==
== Upol   2.3662 kJ/mol ==
  600  673 0.3538( 0.34 0.46 0.27)   -23.54-1185.31  8.10 -1175.55 0.86728 33'58
      Msd:   0.271(O)   1.204(H)   0.000(L)   0.000( )   0.000( )    94.0(   93017)
--------------------------------------------------------------------------------
 Avr   673 0.3318( 0.32 0.40 0.27)   -23.42-1185.21  7.91 -1175.53 0.86722
 Std     0 0.0144( 0.03 0.02 0.03)     0.05    0.06  0.08     0.05 0.00014
--------------------------------------------------------------------------------
 Temperatures: O : 663 H : 677
--------------------------------------------------------------------------------
===============  Files were updated  =============  End=  1000  ===============
<<<=====  FIPC water model                                              ====>>>
==rms of dipole :  0.811E-01 D Dipole : (MAX)   3.3933 D (AVE)   2.1732 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.3933 D (AVE)   2.1732 D ==
==rms of dipole :  0.401E-04 D Dipole : (MAX)   3.3933 D (AVE)   2.1732 D ==
==rms of dipole :  0.718E-05 D Dipole : (MAX)   3.3933 D (AVE)   2.1732 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.3933 D (AVE)   2.1732 D ==
==rms of dipole :  0.373E-06 D Dipole : (MAX)   3.3933 D (AVE)   2.1732 D ==
== Upol   2.3667 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  601  673 0.3570( 0.34 0.46 0.27)   -23.54-1185.32  8.11 -1175.56 0.86727 33'59
==rms of dipole :  0.811E-01 D Dipole : (MAX)   3.3965 D (AVE)   2.1732 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.3965 D (AVE)   2.1732 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.3965 D (AVE)   2.1732 D ==
==rms of dipole :  0.731E-05 D Dipole : (MAX)   3.3965 D (AVE)   2.1732 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.3965 D (AVE)   2.1732 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.3965 D (AVE)   2.1732 D ==
== Upol   2.3671 kJ/mol ==
  602  673 0.3593( 0.34 0.46 0.28)   -23.54-1185.32  8.11 -1175.57 0.86727 33'59
==rms of dipole :  0.811E-01 D Dipole : (MAX)   3.3993 D (AVE)   2.1732 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.3993 D (AVE)   2.1732 D ==
==rms of dipole :  0.419E-04 D Dipole : (MAX)   3.3993 D (AVE)   2.1732 D ==
==rms of dipole :  0.759E-05 D Dipole : (MAX)   3.3993 D (AVE)   2.1732 D ==
==rms of dipole :  0.172E-05 D Dipole : (MAX)   3.3993 D (AVE)   2.1732 D ==
==rms of dipole :  0.400E-06 D Dipole : (MAX)   3.3993 D (AVE)   2.1732 D ==
== Upol   2.3676 kJ/mol ==
  603  673 0.3610( 0.35 0.45 0.28)   -23.55-1185.33  8.11 -1175.57 0.86726 34' 0
==rms of dipole :  0.811E-01 D Dipole : (MAX)   3.4015 D (AVE)   2.1732 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.4015 D (AVE)   2.1732 D ==
==rms of dipole :  0.398E-04 D Dipole : (MAX)   3.4015 D (AVE)   2.1732 D ==
==rms of dipole :  0.725E-05 D Dipole : (MAX)   3.4015 D (AVE)   2.1732 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.4015 D (AVE)   2.1732 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.4015 D (AVE)   2.1732 D ==
== Upol   2.3680 kJ/mol ==
  604  673 0.3624( 0.35 0.45 0.29)   -23.55-1185.33  8.11 -1175.58 0.86725 34' 1
==rms of dipole :  0.811E-01 D Dipole : (MAX)   3.4033 D (AVE)   2.1731 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.4033 D (AVE)   2.1731 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.4033 D (AVE)   2.1731 D ==
==rms of dipole :  0.727E-05 D Dipole : (MAX)   3.4033 D (AVE)   2.1731 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.4033 D (AVE)   2.1731 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.4033 D (AVE)   2.1731 D ==
== Upol   2.3684 kJ/mol ==
  605  673 0.3636( 0.35 0.45 0.29)   -23.55-1185.33  8.11 -1175.58 0.86724 34' 1
      Msd:   0.275(O)   1.214(H)   0.000(L)   0.000( )   0.000( )    94.0(   92779)
==rms of dipole :  0.811E-01 D Dipole : (MAX)   3.4045 D (AVE)   2.1731 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.4045 D (AVE)   2.1731 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.4045 D (AVE)   2.1731 D ==
==rms of dipole :  0.733E-05 D Dipole : (MAX)   3.4045 D (AVE)   2.1731 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.4045 D (AVE)   2.1731 D ==
==rms of dipole :  0.377E-06 D Dipole : (MAX)   3.4045 D (AVE)   2.1731 D ==
== Upol   2.3688 kJ/mol ==
  606  673 0.3649( 0.35 0.45 0.29)   -23.55-1185.33  8.11 -1175.59 0.86723 34' 2
==rms of dipole :  0.811E-01 D Dipole : (MAX)   3.4052 D (AVE)   2.1730 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.4052 D (AVE)   2.1730 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.4052 D (AVE)   2.1730 D ==
==rms of dipole :  0.733E-05 D Dipole : (MAX)   3.4052 D (AVE)   2.1730 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.4052 D (AVE)   2.1730 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.4052 D (AVE)   2.1730 D ==
== Upol   2.3691 kJ/mol ==
  607  673 0.3662( 0.35 0.45 0.29)   -23.56-1185.33  8.11 -1175.59 0.86722 34' 2
==rms of dipole :  0.811E-01 D Dipole : (MAX)   3.4053 D (AVE)   2.1730 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.4053 D (AVE)   2.1730 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.4053 D (AVE)   2.1730 D ==
==rms of dipole :  0.747E-05 D Dipole : (MAX)   3.4053 D (AVE)   2.1730 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.4053 D (AVE)   2.1730 D ==
==rms of dipole :  0.395E-06 D Dipole : (MAX)   3.4053 D (AVE)   2.1730 D ==
== Upol   2.3695 kJ/mol ==
  608  673 0.3677( 0.36 0.45 0.30)   -23.56-1185.33  8.11 -1175.59 0.86721 34' 3
==rms of dipole :  0.811E-01 D Dipole : (MAX)   3.4050 D (AVE)   2.1729 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.4050 D (AVE)   2.1729 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.4050 D (AVE)   2.1729 D ==
==rms of dipole :  0.750E-05 D Dipole : (MAX)   3.4050 D (AVE)   2.1729 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.4050 D (AVE)   2.1729 D ==
==rms of dipole :  0.390E-06 D Dipole : (MAX)   3.4050 D (AVE)   2.1729 D ==
== Upol   2.3698 kJ/mol ==
  609  673 0.3694( 0.36 0.45 0.30)   -23.56-1185.33  8.11 -1175.60 0.86720 34' 3
==rms of dipole :  0.811E-01 D Dipole : (MAX)   3.4041 D (AVE)   2.1728 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.4041 D (AVE)   2.1728 D ==
==rms of dipole :  0.418E-04 D Dipole : (MAX)   3.4041 D (AVE)   2.1728 D ==
==rms of dipole :  0.743E-05 D Dipole : (MAX)   3.4041 D (AVE)   2.1728 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.4041 D (AVE)   2.1728 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.4041 D (AVE)   2.1728 D ==
== Upol   2.3701 kJ/mol ==
  610  673 0.3710( 0.36 0.45 0.30)   -23.56-1185.33  8.10 -1175.60 0.86718 34' 4
      Msd:   0.279(O)   1.223(H)   0.000(L)   0.000( )   0.000( )    94.0(   92594)
==rms of dipole :  0.811E-01 D Dipole : (MAX)   3.4027 D (AVE)   2.1728 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.4027 D (AVE)   2.1728 D ==
==rms of dipole :  0.418E-04 D Dipole : (MAX)   3.4027 D (AVE)   2.1728 D ==
==rms of dipole :  0.746E-05 D Dipole : (MAX)   3.4027 D (AVE)   2.1728 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.4027 D (AVE)   2.1728 D ==
==rms of dipole :  0.390E-06 D Dipole : (MAX)   3.4027 D (AVE)   2.1728 D ==
== Upol   2.3703 kJ/mol ==
  611  673 0.3725( 0.36 0.45 0.30)   -23.57-1185.33  8.10 -1175.61 0.86717 34' 5
==rms of dipole :  0.812E-01 D Dipole : (MAX)   3.4007 D (AVE)   2.1727 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.4007 D (AVE)   2.1727 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.4007 D (AVE)   2.1727 D ==
==rms of dipole :  0.745E-05 D Dipole : (MAX)   3.4007 D (AVE)   2.1727 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.4007 D (AVE)   2.1727 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.4007 D (AVE)   2.1727 D ==
== Upol   2.3706 kJ/mol ==
  612  673 0.3737( 0.36 0.45 0.31)   -23.57-1185.33  8.10 -1175.61 0.86716 34' 5
==rms of dipole :  0.812E-01 D Dipole : (MAX)   3.3982 D (AVE)   2.1726 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.3982 D (AVE)   2.1726 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.3982 D (AVE)   2.1726 D ==
==rms of dipole :  0.736E-05 D Dipole : (MAX)   3.3982 D (AVE)   2.1726 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.3982 D (AVE)   2.1726 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.3982 D (AVE)   2.1726 D ==
== Upol   2.3709 kJ/mol ==
  613  673 0.3745( 0.37 0.45 0.31)   -23.57-1185.32  8.09 -1175.61 0.86715 34' 6
==rms of dipole :  0.812E-01 D Dipole : (MAX)   3.3952 D (AVE)   2.1725 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.3952 D (AVE)   2.1725 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.3952 D (AVE)   2.1725 D ==
==rms of dipole :  0.746E-05 D Dipole : (MAX)   3.3952 D (AVE)   2.1725 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.3952 D (AVE)   2.1725 D ==
==rms of dipole :  0.388E-06 D Dipole : (MAX)   3.3952 D (AVE)   2.1725 D ==
== Upol   2.3712 kJ/mol ==
  614  673 0.3748( 0.37 0.45 0.31)   -23.57-1185.32  8.09 -1175.61 0.86714 34' 6
==rms of dipole :  0.812E-01 D Dipole : (MAX)   3.3916 D (AVE)   2.1724 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.3916 D (AVE)   2.1724 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.3916 D (AVE)   2.1724 D ==
==rms of dipole :  0.749E-05 D Dipole : (MAX)   3.3916 D (AVE)   2.1724 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.3916 D (AVE)   2.1724 D ==
==rms of dipole :  0.392E-06 D Dipole : (MAX)   3.3916 D (AVE)   2.1724 D ==
== Upol   2.3714 kJ/mol ==
  615  673 0.3746( 0.36 0.45 0.31)   -23.58-1185.31  8.09 -1175.62 0.86713 34' 7
      Msd:   0.283(O)   1.233(H)   0.000(L)   0.000( )   0.000( )    94.0(   92658)
==rms of dipole :  0.813E-01 D Dipole : (MAX)   3.3875 D (AVE)   2.1723 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.3875 D (AVE)   2.1723 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.3875 D (AVE)   2.1723 D ==
==rms of dipole :  0.732E-05 D Dipole : (MAX)   3.3875 D (AVE)   2.1723 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.3875 D (AVE)   2.1723 D ==
==rms of dipole :  0.382E-06 D Dipole : (MAX)   3.3875 D (AVE)   2.1723 D ==
== Upol   2.3717 kJ/mol ==
  616  673 0.3742( 0.36 0.45 0.31)   -23.58-1185.30  8.08 -1175.62 0.86712 34' 8
==rms of dipole :  0.813E-01 D Dipole : (MAX)   3.3829 D (AVE)   2.1722 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.3829 D (AVE)   2.1722 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.3829 D (AVE)   2.1722 D ==
==rms of dipole :  0.730E-05 D Dipole : (MAX)   3.3829 D (AVE)   2.1722 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.3829 D (AVE)   2.1722 D ==
==rms of dipole :  0.386E-06 D Dipole : (MAX)   3.3829 D (AVE)   2.1722 D ==
== Upol   2.3719 kJ/mol ==
  617  673 0.3736( 0.36 0.45 0.31)   -23.58-1185.30  8.07 -1175.62 0.86710 34' 8
==rms of dipole :  0.813E-01 D Dipole : (MAX)   3.3777 D (AVE)   2.1720 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.3777 D (AVE)   2.1720 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.3777 D (AVE)   2.1720 D ==
==rms of dipole :  0.745E-05 D Dipole : (MAX)   3.3777 D (AVE)   2.1720 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.3777 D (AVE)   2.1720 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.3777 D (AVE)   2.1720 D ==
== Upol   2.3722 kJ/mol ==
  618  673 0.3729( 0.36 0.45 0.31)   -23.59-1185.29  8.07 -1175.62 0.86709 34' 9
==rms of dipole :  0.814E-01 D Dipole : (MAX)   3.3720 D (AVE)   2.1719 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.3720 D (AVE)   2.1719 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.3720 D (AVE)   2.1719 D ==
==rms of dipole :  0.741E-05 D Dipole : (MAX)   3.3720 D (AVE)   2.1719 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.3720 D (AVE)   2.1719 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.3720 D (AVE)   2.1719 D ==
== Upol   2.3724 kJ/mol ==
  619  673 0.3725( 0.36 0.45 0.31)   -23.59-1185.28  8.06 -1175.62 0.86708 34' 9
==rms of dipole :  0.814E-01 D Dipole : (MAX)   3.3657 D (AVE)   2.1718 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.3657 D (AVE)   2.1718 D ==
==rms of dipole :  0.407E-04 D Dipole : (MAX)   3.3657 D (AVE)   2.1718 D ==
==rms of dipole :  0.726E-05 D Dipole : (MAX)   3.3657 D (AVE)   2.1718 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.3657 D (AVE)   2.1718 D ==
==rms of dipole :  0.369E-06 D Dipole : (MAX)   3.3657 D (AVE)   2.1718 D ==
== Upol   2.3727 kJ/mol ==
  620  673 0.3724( 0.36 0.45 0.31)   -23.59-1185.27  8.05 -1175.62 0.86707 34'10
      Msd:   0.287(O)   1.242(H)   0.000(L)   0.000( )   0.000( )    94.0(   92367)
==rms of dipole :  0.815E-01 D Dipole : (MAX)   3.3589 D (AVE)   2.1716 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.3589 D (AVE)   2.1716 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.3589 D (AVE)   2.1716 D ==
==rms of dipole :  0.745E-05 D Dipole : (MAX)   3.3589 D (AVE)   2.1716 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.3589 D (AVE)   2.1716 D ==
==rms of dipole :  0.382E-06 D Dipole : (MAX)   3.3589 D (AVE)   2.1716 D ==
== Upol   2.3729 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  621  673 0.3728( 0.36 0.45 0.31)   -23.59-1185.26  8.05 -1175.62 0.86705 34'10
==rms of dipole :  0.815E-01 D Dipole : (MAX)   3.3515 D (AVE)   2.1715 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.3515 D (AVE)   2.1715 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.3515 D (AVE)   2.1715 D ==
==rms of dipole :  0.727E-05 D Dipole : (MAX)   3.3515 D (AVE)   2.1715 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.3515 D (AVE)   2.1715 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.3515 D (AVE)   2.1715 D ==
== Upol   2.3731 kJ/mol ==
  622  673 0.3730( 0.36 0.45 0.31)   -23.60-1185.25  8.04 -1175.62 0.86704 34'11
==rms of dipole :  0.815E-01 D Dipole : (MAX)   3.3436 D (AVE)   2.1713 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.3436 D (AVE)   2.1713 D ==
==rms of dipole :  0.400E-04 D Dipole : (MAX)   3.3436 D (AVE)   2.1713 D ==
==rms of dipole :  0.720E-05 D Dipole : (MAX)   3.3436 D (AVE)   2.1713 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.3436 D (AVE)   2.1713 D ==
==rms of dipole :  0.375E-06 D Dipole : (MAX)   3.3436 D (AVE)   2.1713 D ==
== Upol   2.3734 kJ/mol ==
  623  673 0.3730( 0.37 0.44 0.31)   -23.60-1185.24  8.03 -1175.62 0.86702 34'12
==rms of dipole :  0.816E-01 D Dipole : (MAX)   3.3352 D (AVE)   2.1712 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.3352 D (AVE)   2.1712 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.3352 D (AVE)   2.1712 D ==
==rms of dipole :  0.731E-05 D Dipole : (MAX)   3.3352 D (AVE)   2.1712 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.3352 D (AVE)   2.1712 D ==
==rms of dipole :  0.373E-06 D Dipole : (MAX)   3.3352 D (AVE)   2.1712 D ==
== Upol   2.3736 kJ/mol ==
  624  673 0.3723( 0.37 0.44 0.31)   -23.60-1185.23  8.02 -1175.62 0.86701 34'12
==rms of dipole :  0.816E-01 D Dipole : (MAX)   3.3262 D (AVE)   2.1710 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.3262 D (AVE)   2.1710 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.3262 D (AVE)   2.1710 D ==
==rms of dipole :  0.741E-05 D Dipole : (MAX)   3.3262 D (AVE)   2.1710 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.3262 D (AVE)   2.1710 D ==
==rms of dipole :  0.376E-06 D Dipole : (MAX)   3.3262 D (AVE)   2.1710 D ==
== Upol   2.3738 kJ/mol ==
  625  673 0.3710( 0.37 0.44 0.31)   -23.60-1185.22  8.01 -1175.63 0.86700 34'13
      Msd:   0.291(O)   1.251(H)   0.000(L)   0.000( )   0.000( )    94.0(   92496)
==rms of dipole :  0.817E-01 D Dipole : (MAX)   3.3167 D (AVE)   2.1708 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.3167 D (AVE)   2.1708 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.3167 D (AVE)   2.1708 D ==
==rms of dipole :  0.727E-05 D Dipole : (MAX)   3.3167 D (AVE)   2.1708 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.3167 D (AVE)   2.1708 D ==
==rms of dipole :  0.366E-06 D Dipole : (MAX)   3.3167 D (AVE)   2.1708 D ==
== Upol   2.3740 kJ/mol ==
  626  673 0.3689( 0.37 0.43 0.31)   -23.61-1185.20  8.00 -1175.63 0.86698 34'13
==rms of dipole :  0.817E-01 D Dipole : (MAX)   3.3066 D (AVE)   2.1706 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.3066 D (AVE)   2.1706 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.3066 D (AVE)   2.1706 D ==
==rms of dipole :  0.718E-05 D Dipole : (MAX)   3.3066 D (AVE)   2.1706 D ==
==rms of dipole :  0.158E-05 D Dipole : (MAX)   3.3066 D (AVE)   2.1706 D ==
==rms of dipole :  0.362E-06 D Dipole : (MAX)   3.3066 D (AVE)   2.1706 D ==
== Upol   2.3742 kJ/mol ==
  627  672 0.3660( 0.37 0.43 0.30)   -23.61-1185.19  7.99 -1175.63 0.86697 34'14
==rms of dipole :  0.818E-01 D Dipole : (MAX)   3.2960 D (AVE)   2.1705 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.2960 D (AVE)   2.1705 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.2960 D (AVE)   2.1705 D ==
==rms of dipole :  0.729E-05 D Dipole : (MAX)   3.2960 D (AVE)   2.1705 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.2960 D (AVE)   2.1705 D ==
==rms of dipole :  0.371E-06 D Dipole : (MAX)   3.2960 D (AVE)   2.1705 D ==
== Upol   2.3744 kJ/mol ==
  628  672 0.3625( 0.37 0.43 0.30)   -23.61-1185.18  7.98 -1175.62 0.86696 34'15
==rms of dipole :  0.818E-01 D Dipole : (MAX)   3.2849 D (AVE)   2.1703 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.2849 D (AVE)   2.1703 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.2849 D (AVE)   2.1703 D ==
==rms of dipole :  0.747E-05 D Dipole : (MAX)   3.2849 D (AVE)   2.1703 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.2849 D (AVE)   2.1703 D ==
==rms of dipole :  0.383E-06 D Dipole : (MAX)   3.2849 D (AVE)   2.1703 D ==
== Upol   2.3745 kJ/mol ==
  629  672 0.3584( 0.36 0.42 0.29)   -23.61-1185.16  7.97 -1175.62 0.86696 34'15
==rms of dipole :  0.819E-01 D Dipole : (MAX)   3.2732 D (AVE)   2.1701 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.2732 D (AVE)   2.1701 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.2732 D (AVE)   2.1701 D ==
==rms of dipole :  0.738E-05 D Dipole : (MAX)   3.2732 D (AVE)   2.1701 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.2732 D (AVE)   2.1701 D ==
==rms of dipole :  0.376E-06 D Dipole : (MAX)   3.2732 D (AVE)   2.1701 D ==
== Upol   2.3747 kJ/mol ==
  630  672 0.3539( 0.36 0.42 0.28)   -23.61-1185.15  7.96 -1175.62 0.86695 34'16
      Msd:   0.295(O)   1.260(H)   0.000(L)   0.000( )   0.000( )    94.0(   92422)
==rms of dipole :  0.819E-01 D Dipole : (MAX)   3.2610 D (AVE)   2.1699 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.2610 D (AVE)   2.1699 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.2610 D (AVE)   2.1699 D ==
==rms of dipole :  0.737E-05 D Dipole : (MAX)   3.2610 D (AVE)   2.1699 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.2610 D (AVE)   2.1699 D ==
==rms of dipole :  0.374E-06 D Dipole : (MAX)   3.2610 D (AVE)   2.1699 D ==
== Upol   2.3748 kJ/mol ==
  631  672 0.3493( 0.36 0.42 0.27)   -23.62-1185.14  7.95 -1175.62 0.86694 34'16
==rms of dipole :  0.820E-01 D Dipole : (MAX)   3.2483 D (AVE)   2.1697 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.2483 D (AVE)   2.1697 D ==
==rms of dipole :  0.401E-04 D Dipole : (MAX)   3.2483 D (AVE)   2.1697 D ==
==rms of dipole :  0.701E-05 D Dipole : (MAX)   3.2483 D (AVE)   2.1697 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.2483 D (AVE)   2.1697 D ==
==rms of dipole :  0.358E-06 D Dipole : (MAX)   3.2483 D (AVE)   2.1697 D ==
== Upol   2.3750 kJ/mol ==
  632  673 0.3451( 0.35 0.41 0.27)   -23.62-1185.12  7.94 -1175.62 0.86694 34'17
==rms of dipole :  0.820E-01 D Dipole : (MAX)   3.2351 D (AVE)   2.1695 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.2351 D (AVE)   2.1695 D ==
==rms of dipole :  0.392E-04 D Dipole : (MAX)   3.2351 D (AVE)   2.1695 D ==
==rms of dipole :  0.695E-05 D Dipole : (MAX)   3.2351 D (AVE)   2.1695 D ==
==rms of dipole :  0.157E-05 D Dipole : (MAX)   3.2351 D (AVE)   2.1695 D ==
==rms of dipole :  0.362E-06 D Dipole : (MAX)   3.2351 D (AVE)   2.1695 D ==
== Upol   2.3751 kJ/mol ==
  633  673 0.3419( 0.35 0.41 0.26)   -23.62-1185.11  7.93 -1175.62 0.86694 34'17
==rms of dipole :  0.821E-01 D Dipole : (MAX)   3.2393 D (AVE)   2.1692 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.2393 D (AVE)   2.1692 D ==
==rms of dipole :  0.395E-04 D Dipole : (MAX)   3.2393 D (AVE)   2.1692 D ==
==rms of dipole :  0.708E-05 D Dipole : (MAX)   3.2393 D (AVE)   2.1692 D ==
==rms of dipole :  0.158E-05 D Dipole : (MAX)   3.2393 D (AVE)   2.1692 D ==
==rms of dipole :  0.366E-06 D Dipole : (MAX)   3.2393 D (AVE)   2.1692 D ==
== Upol   2.3752 kJ/mol ==
  634  673 0.3401( 0.35 0.41 0.26)   -23.62-1185.11  7.92 -1175.62 0.86694 34'18
==rms of dipole :  0.821E-01 D Dipole : (MAX)   3.2501 D (AVE)   2.1690 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.2501 D (AVE)   2.1690 D ==
==rms of dipole :  0.401E-04 D Dipole : (MAX)   3.2501 D (AVE)   2.1690 D ==
==rms of dipole :  0.709E-05 D Dipole : (MAX)   3.2501 D (AVE)   2.1690 D ==
==rms of dipole :  0.156E-05 D Dipole : (MAX)   3.2501 D (AVE)   2.1690 D ==
==rms of dipole :  0.353E-06 D Dipole : (MAX)   3.2501 D (AVE)   2.1690 D ==
== Upol   2.3752 kJ/mol ==
  635  673 0.3402( 0.35 0.41 0.26)   -23.62-1185.10  7.91 -1175.63 0.86694 34'19
      Msd:   0.299(O)   1.269(H)   0.000(L)   0.000( )   0.000( )    94.0(   92279)
==rms of dipole :  0.822E-01 D Dipole : (MAX)   3.2603 D (AVE)   2.1688 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.2603 D (AVE)   2.1688 D ==
==rms of dipole :  0.401E-04 D Dipole : (MAX)   3.2603 D (AVE)   2.1688 D ==
==rms of dipole :  0.721E-05 D Dipole : (MAX)   3.2603 D (AVE)   2.1688 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.2603 D (AVE)   2.1688 D ==
==rms of dipole :  0.371E-06 D Dipole : (MAX)   3.2603 D (AVE)   2.1688 D ==
== Upol   2.3753 kJ/mol ==
  636  673 0.3417( 0.35 0.41 0.27)   -23.63-1185.10  7.90 -1175.63 0.86694 34'19
==rms of dipole :  0.822E-01 D Dipole : (MAX)   3.2698 D (AVE)   2.1685 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.2698 D (AVE)   2.1685 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.2698 D (AVE)   2.1685 D ==
==rms of dipole :  0.723E-05 D Dipole : (MAX)   3.2698 D (AVE)   2.1685 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.2698 D (AVE)   2.1685 D ==
==rms of dipole :  0.369E-06 D Dipole : (MAX)   3.2698 D (AVE)   2.1685 D ==
== Upol   2.3753 kJ/mol ==
  637  673 0.3441( 0.36 0.40 0.27)   -23.63-1185.10  7.89 -1175.64 0.86694 34'20
==rms of dipole :  0.823E-01 D Dipole : (MAX)   3.2787 D (AVE)   2.1683 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.2787 D (AVE)   2.1683 D ==
==rms of dipole :  0.396E-04 D Dipole : (MAX)   3.2787 D (AVE)   2.1683 D ==
==rms of dipole :  0.707E-05 D Dipole : (MAX)   3.2787 D (AVE)   2.1683 D ==
==rms of dipole :  0.155E-05 D Dipole : (MAX)   3.2787 D (AVE)   2.1683 D ==
==rms of dipole :  0.355E-06 D Dipole : (MAX)   3.2787 D (AVE)   2.1683 D ==
== Upol   2.3752 kJ/mol ==
  638  673 0.3464( 0.36 0.40 0.28)   -23.63-1185.10  7.88 -1175.65 0.86693 34'20
==rms of dipole :  0.823E-01 D Dipole : (MAX)   3.2868 D (AVE)   2.1680 D ==
==rms of dipole :  0.279E-03 D Dipole : (MAX)   3.2868 D (AVE)   2.1680 D ==
==rms of dipole :  0.396E-04 D Dipole : (MAX)   3.2868 D (AVE)   2.1680 D ==
==rms of dipole :  0.700E-05 D Dipole : (MAX)   3.2868 D (AVE)   2.1680 D ==
==rms of dipole :  0.156E-05 D Dipole : (MAX)   3.2868 D (AVE)   2.1680 D ==
==rms of dipole :  0.357E-06 D Dipole : (MAX)   3.2868 D (AVE)   2.1680 D ==
== Upol   2.3751 kJ/mol ==
  639  673 0.3481( 0.36 0.40 0.28)   -23.63-1185.10  7.87 -1175.66 0.86692 34'21
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.2942 D (AVE)   2.1678 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.2942 D (AVE)   2.1678 D ==
==rms of dipole :  0.395E-04 D Dipole : (MAX)   3.2942 D (AVE)   2.1678 D ==
==rms of dipole :  0.698E-05 D Dipole : (MAX)   3.2942 D (AVE)   2.1678 D ==
==rms of dipole :  0.157E-05 D Dipole : (MAX)   3.2942 D (AVE)   2.1678 D ==
==rms of dipole :  0.362E-06 D Dipole : (MAX)   3.2942 D (AVE)   2.1678 D ==
== Upol   2.3750 kJ/mol ==
  640  673 0.3485( 0.36 0.39 0.29)   -23.63-1185.10  7.85 -1175.67 0.86692 34'21
      Msd:   0.303(O)   1.278(H)   0.000(L)   0.000( )   0.000( )    94.0(   92313)
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.3007 D (AVE)   2.1675 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.3007 D (AVE)   2.1675 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.3007 D (AVE)   2.1675 D ==
==rms of dipole :  0.732E-05 D Dipole : (MAX)   3.3007 D (AVE)   2.1675 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.3007 D (AVE)   2.1675 D ==
==rms of dipole :  0.385E-06 D Dipole : (MAX)   3.3007 D (AVE)   2.1675 D ==
== Upol   2.3749 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  641  673 0.3476( 0.37 0.39 0.29)   -23.63-1185.10  7.84 -1175.68 0.86691 34'22
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.3064 D (AVE)   2.1673 D ==
==rms of dipole :  0.279E-03 D Dipole : (MAX)   3.3064 D (AVE)   2.1673 D ==
==rms of dipole :  0.397E-04 D Dipole : (MAX)   3.3064 D (AVE)   2.1673 D ==
==rms of dipole :  0.718E-05 D Dipole : (MAX)   3.3064 D (AVE)   2.1673 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.3064 D (AVE)   2.1673 D ==
==rms of dipole :  0.374E-06 D Dipole : (MAX)   3.3064 D (AVE)   2.1673 D ==
== Upol   2.3747 kJ/mol ==
  642  673 0.3457( 0.36 0.38 0.29)   -23.63-1185.10  7.83 -1175.69 0.86691 34'23
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.3111 D (AVE)   2.1670 D ==
==rms of dipole :  0.278E-03 D Dipole : (MAX)   3.3111 D (AVE)   2.1670 D ==
==rms of dipole :  0.391E-04 D Dipole : (MAX)   3.3111 D (AVE)   2.1670 D ==
==rms of dipole :  0.691E-05 D Dipole : (MAX)   3.3111 D (AVE)   2.1670 D ==
==rms of dipole :  0.155E-05 D Dipole : (MAX)   3.3111 D (AVE)   2.1670 D ==
==rms of dipole :  0.357E-06 D Dipole : (MAX)   3.3111 D (AVE)   2.1670 D ==
== Upol   2.3745 kJ/mol ==
  643  673 0.3430( 0.36 0.38 0.29)   -23.63-1185.10  7.82 -1175.70 0.86690 34'23
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.3149 D (AVE)   2.1668 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.3149 D (AVE)   2.1668 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.3149 D (AVE)   2.1668 D ==
==rms of dipole :  0.711E-05 D Dipole : (MAX)   3.3149 D (AVE)   2.1668 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.3149 D (AVE)   2.1668 D ==
==rms of dipole :  0.362E-06 D Dipole : (MAX)   3.3149 D (AVE)   2.1668 D ==
== Upol   2.3743 kJ/mol ==
  644  673 0.3398( 0.36 0.37 0.29)   -23.63-1185.10  7.81 -1175.72 0.86690 34'24
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.3177 D (AVE)   2.1665 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.3177 D (AVE)   2.1665 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.3177 D (AVE)   2.1665 D ==
==rms of dipole :  0.715E-05 D Dipole : (MAX)   3.3177 D (AVE)   2.1665 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.3177 D (AVE)   2.1665 D ==
==rms of dipole :  0.365E-06 D Dipole : (MAX)   3.3177 D (AVE)   2.1665 D ==
== Upol   2.3741 kJ/mol ==
  645  673 0.3364( 0.35 0.37 0.29)   -23.63-1185.11  7.81 -1175.73 0.86691 34'24
      Msd:   0.307(O)   1.287(H)   0.000(L)   0.000( )   0.000( )    94.0(   92398)
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.3195 D (AVE)   2.1662 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.3195 D (AVE)   2.1662 D ==
==rms of dipole :  0.394E-04 D Dipole : (MAX)   3.3195 D (AVE)   2.1662 D ==
==rms of dipole :  0.687E-05 D Dipole : (MAX)   3.3195 D (AVE)   2.1662 D ==
==rms of dipole :  0.151E-05 D Dipole : (MAX)   3.3195 D (AVE)   2.1662 D ==
==rms of dipole :  0.345E-06 D Dipole : (MAX)   3.3195 D (AVE)   2.1662 D ==
== Upol   2.3739 kJ/mol ==
  646  673 0.3330( 0.35 0.36 0.29)   -23.63-1185.11  7.80 -1175.74 0.86692 34'25
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.3203 D (AVE)   2.1660 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.3203 D (AVE)   2.1660 D ==
==rms of dipole :  0.393E-04 D Dipole : (MAX)   3.3203 D (AVE)   2.1660 D ==
==rms of dipole :  0.696E-05 D Dipole : (MAX)   3.3203 D (AVE)   2.1660 D ==
==rms of dipole :  0.154E-05 D Dipole : (MAX)   3.3203 D (AVE)   2.1660 D ==
==rms of dipole :  0.351E-06 D Dipole : (MAX)   3.3203 D (AVE)   2.1660 D ==
== Upol   2.3736 kJ/mol ==
  647  673 0.3299( 0.35 0.35 0.29)   -23.63-1185.12  7.79 -1175.76 0.86693 34'26
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.3201 D (AVE)   2.1657 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.3201 D (AVE)   2.1657 D ==
==rms of dipole :  0.395E-04 D Dipole : (MAX)   3.3201 D (AVE)   2.1657 D ==
==rms of dipole :  0.716E-05 D Dipole : (MAX)   3.3201 D (AVE)   2.1657 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.3201 D (AVE)   2.1657 D ==
==rms of dipole :  0.374E-06 D Dipole : (MAX)   3.3201 D (AVE)   2.1657 D ==
== Upol   2.3734 kJ/mol ==
  648  673 0.3271( 0.34 0.35 0.29)   -23.63-1185.13  7.78 -1175.77 0.86695 34'26
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.3190 D (AVE)   2.1654 D ==
==rms of dipole :  0.275E-03 D Dipole : (MAX)   3.3190 D (AVE)   2.1654 D ==
==rms of dipole :  0.399E-04 D Dipole : (MAX)   3.3190 D (AVE)   2.1654 D ==
==rms of dipole :  0.729E-05 D Dipole : (MAX)   3.3190 D (AVE)   2.1654 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.3190 D (AVE)   2.1654 D ==
==rms of dipole :  0.394E-06 D Dipole : (MAX)   3.3190 D (AVE)   2.1654 D ==
== Upol   2.3732 kJ/mol ==
  649  673 0.3249( 0.34 0.35 0.29)   -23.63-1185.14  7.77 -1175.78 0.86697 34'27
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.3169 D (AVE)   2.1651 D ==
==rms of dipole :  0.278E-03 D Dipole : (MAX)   3.3169 D (AVE)   2.1651 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.3169 D (AVE)   2.1651 D ==
==rms of dipole :  0.738E-05 D Dipole : (MAX)   3.3169 D (AVE)   2.1651 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.3169 D (AVE)   2.1651 D ==
==rms of dipole :  0.396E-06 D Dipole : (MAX)   3.3169 D (AVE)   2.1651 D ==
== Upol   2.3730 kJ/mol ==
  650  673 0.3232( 0.34 0.35 0.29)   -23.63-1185.15  7.77 -1175.80 0.86700 34'27
      Msd:   0.311(O)   1.296(H)   0.000(L)   0.000( )   0.000( )    94.0(   92733)
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.3139 D (AVE)   2.1648 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.3139 D (AVE)   2.1648 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.3139 D (AVE)   2.1648 D ==
==rms of dipole :  0.719E-05 D Dipole : (MAX)   3.3139 D (AVE)   2.1648 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.3139 D (AVE)   2.1648 D ==
==rms of dipole :  0.377E-06 D Dipole : (MAX)   3.3139 D (AVE)   2.1648 D ==
== Upol   2.3728 kJ/mol ==
  651  673 0.3218( 0.33 0.34 0.29)   -23.63-1185.16  7.76 -1175.82 0.86703 34'28
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.3100 D (AVE)   2.1645 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.3100 D (AVE)   2.1645 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.3100 D (AVE)   2.1645 D ==
==rms of dipole :  0.729E-05 D Dipole : (MAX)   3.3100 D (AVE)   2.1645 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.3100 D (AVE)   2.1645 D ==
==rms of dipole :  0.370E-06 D Dipole : (MAX)   3.3100 D (AVE)   2.1645 D ==
== Upol   2.3725 kJ/mol ==
  652  673 0.3206( 0.33 0.34 0.29)   -23.63-1185.17  7.76 -1175.83 0.86705 34'28
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.3054 D (AVE)   2.1643 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.3054 D (AVE)   2.1643 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.3054 D (AVE)   2.1643 D ==
==rms of dipole :  0.742E-05 D Dipole : (MAX)   3.3054 D (AVE)   2.1643 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.3054 D (AVE)   2.1643 D ==
==rms of dipole :  0.383E-06 D Dipole : (MAX)   3.3054 D (AVE)   2.1643 D ==
== Upol   2.3723 kJ/mol ==
  653  673 0.3195( 0.33 0.34 0.29)   -23.63-1185.18  7.75 -1175.85 0.86708 34'29
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.3000 D (AVE)   2.1640 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.3000 D (AVE)   2.1640 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.3000 D (AVE)   2.1640 D ==
==rms of dipole :  0.729E-05 D Dipole : (MAX)   3.3000 D (AVE)   2.1640 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.3000 D (AVE)   2.1640 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.3000 D (AVE)   2.1640 D ==
== Upol   2.3720 kJ/mol ==
  654  673 0.3181( 0.32 0.35 0.29)   -23.63-1185.20  7.75 -1175.87 0.86710 34'30
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.2938 D (AVE)   2.1637 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.2938 D (AVE)   2.1637 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.2938 D (AVE)   2.1637 D ==
==rms of dipole :  0.749E-05 D Dipole : (MAX)   3.2938 D (AVE)   2.1637 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.2938 D (AVE)   2.1637 D ==
==rms of dipole :  0.388E-06 D Dipole : (MAX)   3.2938 D (AVE)   2.1637 D ==
== Upol   2.3717 kJ/mol ==
  655  673 0.3161( 0.32 0.35 0.28)   -23.63-1185.21  7.74 -1175.89 0.86712 34'30
      Msd:   0.315(O)   1.304(H)   0.000(L)   0.000( )   0.000( )    94.0(   92801)
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.2870 D (AVE)   2.1634 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.2870 D (AVE)   2.1634 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.2870 D (AVE)   2.1634 D ==
==rms of dipole :  0.740E-05 D Dipole : (MAX)   3.2870 D (AVE)   2.1634 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.2870 D (AVE)   2.1634 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.2870 D (AVE)   2.1634 D ==
== Upol   2.3714 kJ/mol ==
  656  673 0.3133( 0.32 0.35 0.28)   -23.63-1185.22  7.74 -1175.90 0.86715 34'31
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.2795 D (AVE)   2.1631 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.2795 D (AVE)   2.1631 D ==
==rms of dipole :  0.419E-04 D Dipole : (MAX)   3.2795 D (AVE)   2.1631 D ==
==rms of dipole :  0.748E-05 D Dipole : (MAX)   3.2795 D (AVE)   2.1631 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.2795 D (AVE)   2.1631 D ==
==rms of dipole :  0.386E-06 D Dipole : (MAX)   3.2795 D (AVE)   2.1631 D ==
== Upol   2.3710 kJ/mol ==
  657  673 0.3096( 0.31 0.35 0.27)   -23.63-1185.23  7.73 -1175.92 0.86717 34'31
==rms of dipole :  0.831E-01 D Dipole : (MAX)   3.2714 D (AVE)   2.1629 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.2714 D (AVE)   2.1629 D ==
==rms of dipole :  0.419E-04 D Dipole : (MAX)   3.2714 D (AVE)   2.1629 D ==
==rms of dipole :  0.750E-05 D Dipole : (MAX)   3.2714 D (AVE)   2.1629 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.2714 D (AVE)   2.1629 D ==
==rms of dipole :  0.385E-06 D Dipole : (MAX)   3.2714 D (AVE)   2.1629 D ==
== Upol   2.3707 kJ/mol ==
  658  673 0.3049( 0.30 0.35 0.27)   -23.63-1185.24  7.73 -1175.93 0.86719 34'32
==rms of dipole :  0.831E-01 D Dipole : (MAX)   3.2672 D (AVE)   2.1626 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.2672 D (AVE)   2.1626 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.2672 D (AVE)   2.1626 D ==
==rms of dipole :  0.733E-05 D Dipole : (MAX)   3.2672 D (AVE)   2.1626 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.2672 D (AVE)   2.1626 D ==
==rms of dipole :  0.372E-06 D Dipole : (MAX)   3.2672 D (AVE)   2.1626 D ==
== Upol   2.3703 kJ/mol ==
  659  673 0.2989( 0.29 0.34 0.26)   -23.63-1185.25  7.73 -1175.95 0.86722 34'33
==rms of dipole :  0.831E-01 D Dipole : (MAX)   3.2758 D (AVE)   2.1623 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.2759 D (AVE)   2.1623 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.2759 D (AVE)   2.1623 D ==
==rms of dipole :  0.723E-05 D Dipole : (MAX)   3.2759 D (AVE)   2.1623 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.2759 D (AVE)   2.1623 D ==
==rms of dipole :  0.365E-06 D Dipole : (MAX)   3.2759 D (AVE)   2.1623 D ==
== Upol   2.3700 kJ/mol ==
  660  673 0.2920( 0.29 0.34 0.25)   -23.63-1185.26  7.73 -1175.96 0.86725 34'33
      Msd:   0.319(O)   1.312(H)   0.000(L)   0.000( )   0.000( )    94.0(   93254)
==rms of dipole :  0.831E-01 D Dipole : (MAX)   3.2840 D (AVE)   2.1620 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.2840 D (AVE)   2.1620 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.2840 D (AVE)   2.1620 D ==
==rms of dipole :  0.732E-05 D Dipole : (MAX)   3.2840 D (AVE)   2.1620 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.2840 D (AVE)   2.1620 D ==
==rms of dipole :  0.375E-06 D Dipole : (MAX)   3.2840 D (AVE)   2.1620 D ==
== Upol   2.3696 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  661  673 0.2843( 0.27 0.34 0.24)   -23.63-1185.27  7.72 -1175.97 0.86729 34'34
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.2915 D (AVE)   2.1618 D ==
==rms of dipole :  0.293E-03 D Dipole : (MAX)   3.2915 D (AVE)   2.1618 D ==
==rms of dipole :  0.427E-04 D Dipole : (MAX)   3.2915 D (AVE)   2.1618 D ==
==rms of dipole :  0.759E-05 D Dipole : (MAX)   3.2915 D (AVE)   2.1618 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.2915 D (AVE)   2.1618 D ==
==rms of dipole :  0.388E-06 D Dipole : (MAX)   3.2915 D (AVE)   2.1618 D ==
== Upol   2.3693 kJ/mol ==
  662  673 0.2764( 0.26 0.33 0.23)   -23.63-1185.27  7.72 -1175.98 0.86732 34'34
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.2984 D (AVE)   2.1615 D ==
==rms of dipole :  0.295E-03 D Dipole : (MAX)   3.2984 D (AVE)   2.1615 D ==
==rms of dipole :  0.429E-04 D Dipole : (MAX)   3.2984 D (AVE)   2.1615 D ==
==rms of dipole :  0.769E-05 D Dipole : (MAX)   3.2984 D (AVE)   2.1615 D ==
==rms of dipole :  0.172E-05 D Dipole : (MAX)   3.2984 D (AVE)   2.1615 D ==
==rms of dipole :  0.396E-06 D Dipole : (MAX)   3.2984 D (AVE)   2.1615 D ==
== Upol   2.3689 kJ/mol ==
  663  673 0.2693( 0.25 0.33 0.23)   -23.62-1185.28  7.72 -1175.99 0.86735 34'35
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.3048 D (AVE)   2.1612 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.3048 D (AVE)   2.1612 D ==
==rms of dipole :  0.418E-04 D Dipole : (MAX)   3.3048 D (AVE)   2.1612 D ==
==rms of dipole :  0.747E-05 D Dipole : (MAX)   3.3048 D (AVE)   2.1612 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.3048 D (AVE)   2.1612 D ==
==rms of dipole :  0.383E-06 D Dipole : (MAX)   3.3048 D (AVE)   2.1612 D ==
== Upol   2.3685 kJ/mol ==
  664  673 0.2638( 0.25 0.33 0.22)   -23.62-1185.29  7.72 -1176.00 0.86738 34'35
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.3106 D (AVE)   2.1609 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.3106 D (AVE)   2.1609 D ==
==rms of dipole :  0.420E-04 D Dipole : (MAX)   3.3106 D (AVE)   2.1609 D ==
==rms of dipole :  0.754E-05 D Dipole : (MAX)   3.3106 D (AVE)   2.1609 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.3106 D (AVE)   2.1609 D ==
==rms of dipole :  0.391E-06 D Dipole : (MAX)   3.3106 D (AVE)   2.1609 D ==
== Upol   2.3681 kJ/mol ==
  665  673 0.2610( 0.24 0.33 0.22)   -23.62-1185.30  7.72 -1176.00 0.86740 34'36
      Msd:   0.323(O)   1.320(H)   0.000(L)   0.000( )   0.000( )    94.0(   93449)
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.3158 D (AVE)   2.1607 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.3158 D (AVE)   2.1607 D ==
==rms of dipole :  0.426E-04 D Dipole : (MAX)   3.3158 D (AVE)   2.1607 D ==
==rms of dipole :  0.761E-05 D Dipole : (MAX)   3.3158 D (AVE)   2.1607 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.3158 D (AVE)   2.1607 D ==
==rms of dipole :  0.391E-06 D Dipole : (MAX)   3.3158 D (AVE)   2.1607 D ==
== Upol   2.3676 kJ/mol ==
  666  673 0.2608( 0.24 0.33 0.21)   -23.62-1185.31  7.72 -1176.01 0.86742 34'37
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.3204 D (AVE)   2.1604 D ==
==rms of dipole :  0.294E-03 D Dipole : (MAX)   3.3204 D (AVE)   2.1604 D ==
==rms of dipole :  0.422E-04 D Dipole : (MAX)   3.3204 D (AVE)   2.1604 D ==
==rms of dipole :  0.761E-05 D Dipole : (MAX)   3.3204 D (AVE)   2.1604 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.3204 D (AVE)   2.1604 D ==
==rms of dipole :  0.396E-06 D Dipole : (MAX)   3.3204 D (AVE)   2.1604 D ==
== Upol   2.3671 kJ/mol ==
  667  673 0.2632( 0.24 0.33 0.22)   -23.62-1185.32  7.72 -1176.02 0.86745 34'37
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.3245 D (AVE)   2.1601 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.3245 D (AVE)   2.1601 D ==
==rms of dipole :  0.421E-04 D Dipole : (MAX)   3.3245 D (AVE)   2.1601 D ==
==rms of dipole :  0.750E-05 D Dipole : (MAX)   3.3245 D (AVE)   2.1601 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.3245 D (AVE)   2.1601 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.3245 D (AVE)   2.1601 D ==
== Upol   2.3667 kJ/mol ==
  668  673 0.2673( 0.25 0.34 0.22)   -23.62-1185.33  7.72 -1176.02 0.86748 34'38
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.3279 D (AVE)   2.1599 D ==
==rms of dipole :  0.296E-03 D Dipole : (MAX)   3.3279 D (AVE)   2.1599 D ==
==rms of dipole :  0.426E-04 D Dipole : (MAX)   3.3279 D (AVE)   2.1599 D ==
==rms of dipole :  0.755E-05 D Dipole : (MAX)   3.3279 D (AVE)   2.1599 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.3279 D (AVE)   2.1599 D ==
==rms of dipole :  0.384E-06 D Dipole : (MAX)   3.3279 D (AVE)   2.1599 D ==
== Upol   2.3662 kJ/mol ==
  669  673 0.2719( 0.25 0.34 0.23)   -23.61-1185.34  7.73 -1176.03 0.86751 34'38
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.3308 D (AVE)   2.1596 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.3308 D (AVE)   2.1596 D ==
==rms of dipole :  0.420E-04 D Dipole : (MAX)   3.3308 D (AVE)   2.1596 D ==
==rms of dipole :  0.744E-05 D Dipole : (MAX)   3.3308 D (AVE)   2.1596 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.3308 D (AVE)   2.1596 D ==
==rms of dipole :  0.384E-06 D Dipole : (MAX)   3.3308 D (AVE)   2.1596 D ==
== Upol   2.3657 kJ/mol ==
  670  673 0.2766( 0.26 0.34 0.23)   -23.61-1185.35  7.73 -1176.04 0.86754 34'39
      Msd:   0.327(O)   1.328(H)   0.000(L)   0.000( )   0.000( )    94.0(   93399)
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.3330 D (AVE)   2.1593 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.3330 D (AVE)   2.1593 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.3330 D (AVE)   2.1593 D ==
==rms of dipole :  0.741E-05 D Dipole : (MAX)   3.3330 D (AVE)   2.1593 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.3330 D (AVE)   2.1593 D ==
==rms of dipole :  0.386E-06 D Dipole : (MAX)   3.3330 D (AVE)   2.1593 D ==
== Upol   2.3652 kJ/mol ==
  671  673 0.2805( 0.26 0.35 0.23)   -23.61-1185.36  7.73 -1176.05 0.86757 34'40
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.3347 D (AVE)   2.1591 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.3347 D (AVE)   2.1591 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.3347 D (AVE)   2.1591 D ==
==rms of dipole :  0.736E-05 D Dipole : (MAX)   3.3347 D (AVE)   2.1591 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.3347 D (AVE)   2.1591 D ==
==rms of dipole :  0.376E-06 D Dipole : (MAX)   3.3347 D (AVE)   2.1591 D ==
== Upol   2.3648 kJ/mol ==
  672  673 0.2835( 0.26 0.35 0.24)   -23.61-1185.36  7.73 -1176.05 0.86760 34'40
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.3357 D (AVE)   2.1588 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.3357 D (AVE)   2.1588 D ==
==rms of dipole :  0.401E-04 D Dipole : (MAX)   3.3357 D (AVE)   2.1588 D ==
==rms of dipole :  0.712E-05 D Dipole : (MAX)   3.3357 D (AVE)   2.1588 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.3357 D (AVE)   2.1588 D ==
==rms of dipole :  0.363E-06 D Dipole : (MAX)   3.3357 D (AVE)   2.1588 D ==
== Upol   2.3643 kJ/mol ==
  673  673 0.2860( 0.27 0.35 0.24)   -23.61-1185.37  7.73 -1176.05 0.86763 34'41
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.3362 D (AVE)   2.1586 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.3362 D (AVE)   2.1586 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.3362 D (AVE)   2.1586 D ==
==rms of dipole :  0.737E-05 D Dipole : (MAX)   3.3362 D (AVE)   2.1586 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.3362 D (AVE)   2.1586 D ==
==rms of dipole :  0.388E-06 D Dipole : (MAX)   3.3362 D (AVE)   2.1586 D ==
== Upol   2.3639 kJ/mol ==
  674  672 0.2882( 0.27 0.35 0.25)   -23.60-1185.37  7.74 -1176.06 0.86767 34'41
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.3361 D (AVE)   2.1584 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.3361 D (AVE)   2.1584 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.3361 D (AVE)   2.1584 D ==
==rms of dipole :  0.723E-05 D Dipole : (MAX)   3.3361 D (AVE)   2.1584 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.3361 D (AVE)   2.1584 D ==
==rms of dipole :  0.382E-06 D Dipole : (MAX)   3.3361 D (AVE)   2.1584 D ==
== Upol   2.3634 kJ/mol ==
  675  672 0.2901( 0.27 0.35 0.25)   -23.60-1185.37  7.74 -1176.06 0.86769 34'42
      Msd:   0.331(O)   1.337(H)   0.000(L)   0.000( )   0.000( )    94.0(   93383)
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.3354 D (AVE)   2.1581 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.3354 D (AVE)   2.1581 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.3354 D (AVE)   2.1581 D ==
==rms of dipole :  0.731E-05 D Dipole : (MAX)   3.3354 D (AVE)   2.1581 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.3354 D (AVE)   2.1581 D ==
==rms of dipole :  0.382E-06 D Dipole : (MAX)   3.3354 D (AVE)   2.1581 D ==
== Upol   2.3630 kJ/mol ==
  676  672 0.2917( 0.27 0.36 0.25)   -23.60-1185.37  7.74 -1176.06 0.86772 34'42
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.3341 D (AVE)   2.1579 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.3341 D (AVE)   2.1579 D ==
==rms of dipole :  0.401E-04 D Dipole : (MAX)   3.3341 D (AVE)   2.1579 D ==
==rms of dipole :  0.717E-05 D Dipole : (MAX)   3.3341 D (AVE)   2.1579 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.3341 D (AVE)   2.1579 D ==
==rms of dipole :  0.370E-06 D Dipole : (MAX)   3.3341 D (AVE)   2.1579 D ==
== Upol   2.3625 kJ/mol ==
  677  672 0.2931( 0.26 0.36 0.26)   -23.60-1185.37  7.75 -1176.05 0.86774 34'43
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.3323 D (AVE)   2.1577 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.3323 D (AVE)   2.1577 D ==
==rms of dipole :  0.400E-04 D Dipole : (MAX)   3.3323 D (AVE)   2.1577 D ==
==rms of dipole :  0.707E-05 D Dipole : (MAX)   3.3323 D (AVE)   2.1577 D ==
==rms of dipole :  0.157E-05 D Dipole : (MAX)   3.3323 D (AVE)   2.1577 D ==
==rms of dipole :  0.359E-06 D Dipole : (MAX)   3.3323 D (AVE)   2.1577 D ==
== Upol   2.3621 kJ/mol ==
  678  672 0.2941( 0.26 0.36 0.26)   -23.60-1185.37  7.75 -1176.05 0.86777 34'44
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.3298 D (AVE)   2.1575 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.3298 D (AVE)   2.1575 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.3298 D (AVE)   2.1575 D ==
==rms of dipole :  0.704E-05 D Dipole : (MAX)   3.3298 D (AVE)   2.1575 D ==
==rms of dipole :  0.155E-05 D Dipole : (MAX)   3.3298 D (AVE)   2.1575 D ==
==rms of dipole :  0.354E-06 D Dipole : (MAX)   3.3298 D (AVE)   2.1575 D ==
== Upol   2.3617 kJ/mol ==
  679  672 0.2946( 0.26 0.36 0.26)   -23.60-1185.37  7.75 -1176.04 0.86779 34'44
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.3268 D (AVE)   2.1573 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.3268 D (AVE)   2.1573 D ==
==rms of dipole :  0.398E-04 D Dipole : (MAX)   3.3268 D (AVE)   2.1573 D ==
==rms of dipole :  0.706E-05 D Dipole : (MAX)   3.3268 D (AVE)   2.1573 D ==
==rms of dipole :  0.154E-05 D Dipole : (MAX)   3.3268 D (AVE)   2.1573 D ==
==rms of dipole :  0.354E-06 D Dipole : (MAX)   3.3268 D (AVE)   2.1573 D ==
== Upol   2.3613 kJ/mol ==
  680  672 0.2949( 0.26 0.36 0.26)   -23.59-1185.36  7.75 -1176.04 0.86781 34'45
      Msd:   0.335(O)   1.345(H)   0.000(L)   0.000( )   0.000( )    94.0(   93391)
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.3232 D (AVE)   2.1572 D ==
==rms of dipole :  0.279E-03 D Dipole : (MAX)   3.3232 D (AVE)   2.1572 D ==
==rms of dipole :  0.393E-04 D Dipole : (MAX)   3.3232 D (AVE)   2.1572 D ==
==rms of dipole :  0.699E-05 D Dipole : (MAX)   3.3232 D (AVE)   2.1572 D ==
==rms of dipole :  0.154E-05 D Dipole : (MAX)   3.3232 D (AVE)   2.1572 D ==
==rms of dipole :  0.352E-06 D Dipole : (MAX)   3.3232 D (AVE)   2.1572 D ==
== Upol   2.3609 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  681  672 0.2950( 0.26 0.36 0.27)   -23.59-1185.36  7.76 -1176.03 0.86783 34'45
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.3190 D (AVE)   2.1570 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.3190 D (AVE)   2.1570 D ==
==rms of dipole :  0.398E-04 D Dipole : (MAX)   3.3190 D (AVE)   2.1570 D ==
==rms of dipole :  0.708E-05 D Dipole : (MAX)   3.3190 D (AVE)   2.1570 D ==
==rms of dipole :  0.157E-05 D Dipole : (MAX)   3.3190 D (AVE)   2.1570 D ==
==rms of dipole :  0.361E-06 D Dipole : (MAX)   3.3190 D (AVE)   2.1570 D ==
== Upol   2.3606 kJ/mol ==
  682  672 0.2948( 0.25 0.36 0.27)   -23.59-1185.35  7.76 -1176.02 0.86785 34'46
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.3143 D (AVE)   2.1568 D ==
==rms of dipole :  0.277E-03 D Dipole : (MAX)   3.3143 D (AVE)   2.1568 D ==
==rms of dipole :  0.393E-04 D Dipole : (MAX)   3.3143 D (AVE)   2.1568 D ==
==rms of dipole :  0.698E-05 D Dipole : (MAX)   3.3143 D (AVE)   2.1568 D ==
==rms of dipole :  0.154E-05 D Dipole : (MAX)   3.3143 D (AVE)   2.1568 D ==
==rms of dipole :  0.352E-06 D Dipole : (MAX)   3.3143 D (AVE)   2.1568 D ==
== Upol   2.3602 kJ/mol ==
  683  672 0.2943( 0.25 0.37 0.27)   -23.59-1185.35  7.76 -1176.01 0.86786 34'47
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.3090 D (AVE)   2.1567 D ==
==rms of dipole :  0.278E-03 D Dipole : (MAX)   3.3090 D (AVE)   2.1567 D ==
==rms of dipole :  0.393E-04 D Dipole : (MAX)   3.3090 D (AVE)   2.1567 D ==
==rms of dipole :  0.696E-05 D Dipole : (MAX)   3.3090 D (AVE)   2.1567 D ==
==rms of dipole :  0.154E-05 D Dipole : (MAX)   3.3090 D (AVE)   2.1567 D ==
==rms of dipole :  0.353E-06 D Dipole : (MAX)   3.3090 D (AVE)   2.1567 D ==
== Upol   2.3599 kJ/mol ==
  684  672 0.2935( 0.25 0.36 0.27)   -23.59-1185.34  7.77 -1176.00 0.86788 34'47
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.3031 D (AVE)   2.1566 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.3031 D (AVE)   2.1566 D ==
==rms of dipole :  0.398E-04 D Dipole : (MAX)   3.3031 D (AVE)   2.1566 D ==
==rms of dipole :  0.710E-05 D Dipole : (MAX)   3.3031 D (AVE)   2.1566 D ==
==rms of dipole :  0.158E-05 D Dipole : (MAX)   3.3031 D (AVE)   2.1566 D ==
==rms of dipole :  0.363E-06 D Dipole : (MAX)   3.3031 D (AVE)   2.1566 D ==
== Upol   2.3596 kJ/mol ==
  685  672 0.2927( 0.24 0.36 0.27)   -23.59-1185.33  7.77 -1175.99 0.86790 34'48
      Msd:   0.339(O)   1.353(H)   0.000(L)   0.000( )   0.000( )    94.0(   93304)
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.2966 D (AVE)   2.1564 D ==
==rms of dipole :  0.277E-03 D Dipole : (MAX)   3.2966 D (AVE)   2.1564 D ==
==rms of dipole :  0.393E-04 D Dipole : (MAX)   3.2966 D (AVE)   2.1564 D ==
==rms of dipole :  0.698E-05 D Dipole : (MAX)   3.2966 D (AVE)   2.1564 D ==
==rms of dipole :  0.154E-05 D Dipole : (MAX)   3.2966 D (AVE)   2.1564 D ==
==rms of dipole :  0.352E-06 D Dipole : (MAX)   3.2966 D (AVE)   2.1564 D ==
== Upol   2.3594 kJ/mol ==
  686  672 0.2917( 0.24 0.36 0.27)   -23.59-1185.33  7.77 -1175.98 0.86792 34'48
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.2897 D (AVE)   2.1563 D ==
==rms of dipole :  0.276E-03 D Dipole : (MAX)   3.2897 D (AVE)   2.1563 D ==
==rms of dipole :  0.392E-04 D Dipole : (MAX)   3.2897 D (AVE)   2.1563 D ==
==rms of dipole :  0.692E-05 D Dipole : (MAX)   3.2897 D (AVE)   2.1563 D ==
==rms of dipole :  0.152E-05 D Dipole : (MAX)   3.2897 D (AVE)   2.1563 D ==
==rms of dipole :  0.344E-06 D Dipole : (MAX)   3.2897 D (AVE)   2.1563 D ==
== Upol   2.3591 kJ/mol ==
  687  672 0.2909( 0.24 0.36 0.27)   -23.59-1185.32  7.78 -1175.97 0.86795 34'49
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.2821 D (AVE)   2.1562 D ==
==rms of dipole :  0.278E-03 D Dipole : (MAX)   3.2821 D (AVE)   2.1562 D ==
==rms of dipole :  0.399E-04 D Dipole : (MAX)   3.2821 D (AVE)   2.1562 D ==
==rms of dipole :  0.713E-05 D Dipole : (MAX)   3.2821 D (AVE)   2.1562 D ==
==rms of dipole :  0.158E-05 D Dipole : (MAX)   3.2821 D (AVE)   2.1562 D ==
==rms of dipole :  0.363E-06 D Dipole : (MAX)   3.2821 D (AVE)   2.1562 D ==
== Upol   2.3589 kJ/mol ==
  688  672 0.2901( 0.24 0.36 0.27)   -23.59-1185.31  7.78 -1175.96 0.86797 34'49
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.2741 D (AVE)   2.1561 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.2741 D (AVE)   2.1561 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.2741 D (AVE)   2.1561 D ==
==rms of dipole :  0.724E-05 D Dipole : (MAX)   3.2741 D (AVE)   2.1561 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.2741 D (AVE)   2.1561 D ==
==rms of dipole :  0.366E-06 D Dipole : (MAX)   3.2741 D (AVE)   2.1561 D ==
== Upol   2.3588 kJ/mol ==
  689  672 0.2892( 0.23 0.36 0.27)   -23.59-1185.30  7.78 -1175.95 0.86799 34'50
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.2655 D (AVE)   2.1560 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.2655 D (AVE)   2.1560 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.2654 D (AVE)   2.1560 D ==
==rms of dipole :  0.722E-05 D Dipole : (MAX)   3.2654 D (AVE)   2.1560 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.2654 D (AVE)   2.1560 D ==
==rms of dipole :  0.366E-06 D Dipole : (MAX)   3.2654 D (AVE)   2.1560 D ==
== Upol   2.3587 kJ/mol ==
  690  672 0.2884( 0.23 0.36 0.27)   -23.59-1185.30  7.79 -1175.94 0.86802 34'51
      Msd:   0.343(O)   1.361(H)   0.000(L)   0.000( )   0.000( )    94.0(   93523)
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.2563 D (AVE)   2.1560 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.2563 D (AVE)   2.1560 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.2563 D (AVE)   2.1560 D ==
==rms of dipole :  0.712E-05 D Dipole : (MAX)   3.2563 D (AVE)   2.1560 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.2563 D (AVE)   2.1560 D ==
==rms of dipole :  0.370E-06 D Dipole : (MAX)   3.2563 D (AVE)   2.1560 D ==
== Upol   2.3585 kJ/mol ==
  691  672 0.2873( 0.23 0.36 0.27)   -23.59-1185.29  7.79 -1175.93 0.86803 34'51
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.2467 D (AVE)   2.1559 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.2467 D (AVE)   2.1559 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.2467 D (AVE)   2.1559 D ==
==rms of dipole :  0.727E-05 D Dipole : (MAX)   3.2467 D (AVE)   2.1559 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.2467 D (AVE)   2.1559 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.2467 D (AVE)   2.1559 D ==
== Upol   2.3584 kJ/mol ==
  692  672 0.2861( 0.23 0.36 0.27)   -23.59-1185.28  7.79 -1175.92 0.86805 34'52
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.2365 D (AVE)   2.1559 D ==
==rms of dipole :  0.277E-03 D Dipole : (MAX)   3.2365 D (AVE)   2.1559 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.2365 D (AVE)   2.1559 D ==
==rms of dipole :  0.732E-05 D Dipole : (MAX)   3.2365 D (AVE)   2.1559 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.2365 D (AVE)   2.1559 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.2365 D (AVE)   2.1559 D ==
== Upol   2.3584 kJ/mol ==
  693  672 0.2845( 0.23 0.37 0.26)   -23.59-1185.27  7.80 -1175.91 0.86806 34'52
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.2258 D (AVE)   2.1558 D ==
==rms of dipole :  0.278E-03 D Dipole : (MAX)   3.2258 D (AVE)   2.1558 D ==
==rms of dipole :  0.398E-04 D Dipole : (MAX)   3.2258 D (AVE)   2.1558 D ==
==rms of dipole :  0.711E-05 D Dipole : (MAX)   3.2258 D (AVE)   2.1558 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.2258 D (AVE)   2.1558 D ==
==rms of dipole :  0.367E-06 D Dipole : (MAX)   3.2258 D (AVE)   2.1558 D ==
== Upol   2.3583 kJ/mol ==
  694  672 0.2825( 0.23 0.37 0.26)   -23.59-1185.27  7.80 -1175.90 0.86808 34'53
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.2146 D (AVE)   2.1558 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.2146 D (AVE)   2.1558 D ==
==rms of dipole :  0.400E-04 D Dipole : (MAX)   3.2146 D (AVE)   2.1558 D ==
==rms of dipole :  0.710E-05 D Dipole : (MAX)   3.2146 D (AVE)   2.1558 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.2146 D (AVE)   2.1558 D ==
==rms of dipole :  0.361E-06 D Dipole : (MAX)   3.2146 D (AVE)   2.1558 D ==
== Upol   2.3583 kJ/mol ==
  695  672 0.2803( 0.22 0.37 0.25)   -23.60-1185.26  7.80 -1175.89 0.86810 34'54
      Msd:   0.348(O)   1.369(H)   0.000(L)   0.000( )   0.000( )    94.0(   93642)
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.2029 D (AVE)   2.1558 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.2029 D (AVE)   2.1558 D ==
==rms of dipole :  0.400E-04 D Dipole : (MAX)   3.2029 D (AVE)   2.1558 D ==
==rms of dipole :  0.699E-05 D Dipole : (MAX)   3.2029 D (AVE)   2.1558 D ==
==rms of dipole :  0.156E-05 D Dipole : (MAX)   3.2029 D (AVE)   2.1558 D ==
==rms of dipole :  0.351E-06 D Dipole : (MAX)   3.2029 D (AVE)   2.1558 D ==
== Upol   2.3583 kJ/mol ==
  696  672 0.2784( 0.22 0.37 0.24)   -23.60-1185.25  7.80 -1175.88 0.86811 34'54
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.1907 D (AVE)   2.1558 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.1907 D (AVE)   2.1558 D ==
==rms of dipole :  0.396E-04 D Dipole : (MAX)   3.1907 D (AVE)   2.1558 D ==
==rms of dipole :  0.702E-05 D Dipole : (MAX)   3.1907 D (AVE)   2.1558 D ==
==rms of dipole :  0.156E-05 D Dipole : (MAX)   3.1907 D (AVE)   2.1558 D ==
==rms of dipole :  0.361E-06 D Dipole : (MAX)   3.1907 D (AVE)   2.1558 D ==
== Upol   2.3584 kJ/mol ==
  697  672 0.2772( 0.22 0.37 0.24)   -23.60-1185.25  7.80 -1175.88 0.86813 34'55
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.1780 D (AVE)   2.1558 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.1780 D (AVE)   2.1558 D ==
==rms of dipole :  0.398E-04 D Dipole : (MAX)   3.1780 D (AVE)   2.1558 D ==
==rms of dipole :  0.713E-05 D Dipole : (MAX)   3.1780 D (AVE)   2.1558 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.1780 D (AVE)   2.1558 D ==
==rms of dipole :  0.369E-06 D Dipole : (MAX)   3.1780 D (AVE)   2.1558 D ==
== Upol   2.3585 kJ/mol ==
  698  672 0.2768( 0.22 0.38 0.23)   -23.60-1185.24  7.81 -1175.87 0.86814 34'55
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.1649 D (AVE)   2.1559 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.1649 D (AVE)   2.1559 D ==
==rms of dipole :  0.401E-04 D Dipole : (MAX)   3.1649 D (AVE)   2.1559 D ==
==rms of dipole :  0.712E-05 D Dipole : (MAX)   3.1649 D (AVE)   2.1559 D ==
==rms of dipole :  0.158E-05 D Dipole : (MAX)   3.1649 D (AVE)   2.1559 D ==
==rms of dipole :  0.362E-06 D Dipole : (MAX)   3.1649 D (AVE)   2.1559 D ==
== Upol   2.3586 kJ/mol ==
  699  672 0.2772( 0.22 0.38 0.23)   -23.61-1185.24  7.81 -1175.86 0.86816 34'56
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.1512 D (AVE)   2.1559 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.1512 D (AVE)   2.1559 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.1512 D (AVE)   2.1559 D ==
==rms of dipole :  0.714E-05 D Dipole : (MAX)   3.1512 D (AVE)   2.1559 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.1512 D (AVE)   2.1559 D ==
==rms of dipole :  0.365E-06 D Dipole : (MAX)   3.1512 D (AVE)   2.1559 D ==
== Upol   2.3588 kJ/mol ==
  700  672 0.2780( 0.22 0.38 0.23)   -23.61-1185.23  7.81 -1175.86 0.86818 34'56
      Msd:   0.352(O)   1.377(H)   0.000(L)   0.000( )   0.000( )    94.0(   93575)
--------------------------------------------------------------------------------
 Avr   673 0.3228( 0.31 0.39 0.27)   -23.60-1185.25  7.87 -1175.80 0.86735
 Std     0 0.0374( 0.05 0.04 0.03)     0.02    0.09  0.14     0.17 0.00040
--------------------------------------------------------------------------------
 Temperatures: O : 661 H : 679
--------------------------------------------------------------------------------
===============  Files were updated  =============  End=  1000  ===============
<<<=====  FIPC water model                                              ====>>>
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.1371 D (AVE)   2.1560 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.1371 D (AVE)   2.1560 D ==
==rms of dipole :  0.398E-04 D Dipole : (MAX)   3.1371 D (AVE)   2.1560 D ==
==rms of dipole :  0.718E-05 D Dipole : (MAX)   3.1371 D (AVE)   2.1560 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.1371 D (AVE)   2.1560 D ==
==rms of dipole :  0.368E-06 D Dipole : (MAX)   3.1371 D (AVE)   2.1560 D ==
== Upol   2.3590 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  701  672 0.2784( 0.22 0.39 0.23)   -23.61-1185.23  7.81 -1175.86 0.86819 34'57
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.1226 D (AVE)   2.1560 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.1226 D (AVE)   2.1560 D ==
==rms of dipole :  0.401E-04 D Dipole : (MAX)   3.1226 D (AVE)   2.1560 D ==
==rms of dipole :  0.720E-05 D Dipole : (MAX)   3.1226 D (AVE)   2.1560 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.1226 D (AVE)   2.1560 D ==
==rms of dipole :  0.372E-06 D Dipole : (MAX)   3.1226 D (AVE)   2.1560 D ==
== Upol   2.3592 kJ/mol ==
  702  672 0.2777( 0.21 0.39 0.23)   -23.62-1185.22  7.81 -1175.86 0.86821 34'58
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.1076 D (AVE)   2.1561 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.1076 D (AVE)   2.1561 D ==
==rms of dipole :  0.405E-04 D Dipole : (MAX)   3.1076 D (AVE)   2.1561 D ==
==rms of dipole :  0.719E-05 D Dipole : (MAX)   3.1076 D (AVE)   2.1561 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.1076 D (AVE)   2.1561 D ==
==rms of dipole :  0.367E-06 D Dipole : (MAX)   3.1076 D (AVE)   2.1561 D ==
== Upol   2.3595 kJ/mol ==
  703  672 0.2757( 0.21 0.39 0.23)   -23.62-1185.22  7.81 -1175.85 0.86823 34'58
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.0921 D (AVE)   2.1562 D ==
==rms of dipole :  0.276E-03 D Dipole : (MAX)   3.0921 D (AVE)   2.1562 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.0921 D (AVE)   2.1562 D ==
==rms of dipole :  0.713E-05 D Dipole : (MAX)   3.0921 D (AVE)   2.1562 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.0921 D (AVE)   2.1562 D ==
==rms of dipole :  0.369E-06 D Dipole : (MAX)   3.0921 D (AVE)   2.1562 D ==
== Upol   2.3598 kJ/mol ==
  704  672 0.2723( 0.21 0.39 0.22)   -23.62-1185.21  7.81 -1175.85 0.86824 34'59
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0763 D (AVE)   2.1563 D ==
==rms of dipole :  0.278E-03 D Dipole : (MAX)   3.0763 D (AVE)   2.1563 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.0763 D (AVE)   2.1563 D ==
==rms of dipole :  0.725E-05 D Dipole : (MAX)   3.0763 D (AVE)   2.1563 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.0763 D (AVE)   2.1563 D ==
==rms of dipole :  0.375E-06 D Dipole : (MAX)   3.0763 D (AVE)   2.1563 D ==
== Upol   2.3602 kJ/mol ==
  705  672 0.2681( 0.21 0.38 0.22)   -23.63-1185.21  7.81 -1175.85 0.86826 34'59
      Msd:   0.356(O)   1.385(H)   0.000(L)   0.000( )   0.000( )    94.0(   93123)
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0600 D (AVE)   2.1564 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0600 D (AVE)   2.1564 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.0600 D (AVE)   2.1564 D ==
==rms of dipole :  0.744E-05 D Dipole : (MAX)   3.0600 D (AVE)   2.1564 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.0600 D (AVE)   2.1564 D ==
==rms of dipole :  0.390E-06 D Dipole : (MAX)   3.0600 D (AVE)   2.1564 D ==
== Upol   2.3606 kJ/mol ==
  706  672 0.2642( 0.21 0.38 0.21)   -23.63-1185.20  7.81 -1175.85 0.86828 35' 0
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0528 D (AVE)   2.1566 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0528 D (AVE)   2.1566 D ==
==rms of dipole :  0.407E-04 D Dipole : (MAX)   3.0528 D (AVE)   2.1566 D ==
==rms of dipole :  0.732E-05 D Dipole : (MAX)   3.0528 D (AVE)   2.1566 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0528 D (AVE)   2.1566 D ==
==rms of dipole :  0.380E-06 D Dipole : (MAX)   3.0528 D (AVE)   2.1566 D ==
== Upol   2.3611 kJ/mol ==
  707  672 0.2615( 0.21 0.37 0.21)   -23.64-1185.19  7.81 -1175.85 0.86830 35' 1
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0548 D (AVE)   2.1567 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.0548 D (AVE)   2.1567 D ==
==rms of dipole :  0.396E-04 D Dipole : (MAX)   3.0548 D (AVE)   2.1567 D ==
==rms of dipole :  0.710E-05 D Dipole : (MAX)   3.0548 D (AVE)   2.1567 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.0548 D (AVE)   2.1567 D ==
==rms of dipole :  0.369E-06 D Dipole : (MAX)   3.0548 D (AVE)   2.1567 D ==
== Upol   2.3616 kJ/mol ==
  708  672 0.2609( 0.21 0.37 0.21)   -23.64-1185.19  7.81 -1175.84 0.86832 35' 1
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0561 D (AVE)   2.1568 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.0561 D (AVE)   2.1568 D ==
==rms of dipole :  0.399E-04 D Dipole : (MAX)   3.0561 D (AVE)   2.1568 D ==
==rms of dipole :  0.721E-05 D Dipole : (MAX)   3.0561 D (AVE)   2.1568 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.0561 D (AVE)   2.1568 D ==
==rms of dipole :  0.377E-06 D Dipole : (MAX)   3.0561 D (AVE)   2.1568 D ==
== Upol   2.3621 kJ/mol ==
  709  673 0.2628( 0.21 0.37 0.22)   -23.65-1185.19  7.81 -1175.84 0.86835 35' 2
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0566 D (AVE)   2.1570 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.0566 D (AVE)   2.1570 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.0566 D (AVE)   2.1570 D ==
==rms of dipole :  0.747E-05 D Dipole : (MAX)   3.0566 D (AVE)   2.1570 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.0566 D (AVE)   2.1570 D ==
==rms of dipole :  0.397E-06 D Dipole : (MAX)   3.0566 D (AVE)   2.1570 D ==
== Upol   2.3627 kJ/mol ==
  710  673 0.2669( 0.21 0.37 0.22)   -23.65-1185.19  7.80 -1175.85 0.86837 35' 2
      Msd:   0.360(O)   1.393(H)   0.000(L)   0.000( )   0.000( )    94.0(   93208)
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0565 D (AVE)   2.1572 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.0565 D (AVE)   2.1572 D ==
==rms of dipole :  0.425E-04 D Dipole : (MAX)   3.0565 D (AVE)   2.1572 D ==
==rms of dipole :  0.765E-05 D Dipole : (MAX)   3.0565 D (AVE)   2.1572 D ==
==rms of dipole :  0.175E-05 D Dipole : (MAX)   3.0565 D (AVE)   2.1572 D ==
==rms of dipole :  0.402E-06 D Dipole : (MAX)   3.0565 D (AVE)   2.1572 D ==
== Upol   2.3633 kJ/mol ==
  711  673 0.2725( 0.21 0.38 0.23)   -23.66-1185.19  7.80 -1175.85 0.86840 35' 3
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0557 D (AVE)   2.1573 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0557 D (AVE)   2.1573 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.0557 D (AVE)   2.1573 D ==
==rms of dipole :  0.737E-05 D Dipole : (MAX)   3.0557 D (AVE)   2.1573 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0557 D (AVE)   2.1573 D ==
==rms of dipole :  0.376E-06 D Dipole : (MAX)   3.0557 D (AVE)   2.1573 D ==
== Upol   2.3639 kJ/mol ==
  712  673 0.2783( 0.21 0.38 0.24)   -23.67-1185.19  7.80 -1175.86 0.86842 35' 3
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0541 D (AVE)   2.1575 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.0541 D (AVE)   2.1575 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.0541 D (AVE)   2.1575 D ==
==rms of dipole :  0.729E-05 D Dipole : (MAX)   3.0541 D (AVE)   2.1575 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.0541 D (AVE)   2.1575 D ==
==rms of dipole :  0.367E-06 D Dipole : (MAX)   3.0541 D (AVE)   2.1575 D ==
== Upol   2.3646 kJ/mol ==
  713  673 0.2834( 0.21 0.39 0.25)   -23.67-1185.20  7.80 -1175.87 0.86844 35' 4
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0519 D (AVE)   2.1578 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.0519 D (AVE)   2.1578 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.0519 D (AVE)   2.1578 D ==
==rms of dipole :  0.728E-05 D Dipole : (MAX)   3.0519 D (AVE)   2.1578 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.0519 D (AVE)   2.1578 D ==
==rms of dipole :  0.370E-06 D Dipole : (MAX)   3.0519 D (AVE)   2.1578 D ==
== Upol   2.3653 kJ/mol ==
  714  673 0.2872( 0.21 0.40 0.25)   -23.68-1185.20  7.80 -1175.88 0.86846 35' 5
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0490 D (AVE)   2.1580 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.0490 D (AVE)   2.1580 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.0490 D (AVE)   2.1580 D ==
==rms of dipole :  0.713E-05 D Dipole : (MAX)   3.0490 D (AVE)   2.1580 D ==
==rms of dipole :  0.158E-05 D Dipole : (MAX)   3.0490 D (AVE)   2.1580 D ==
==rms of dipole :  0.367E-06 D Dipole : (MAX)   3.0490 D (AVE)   2.1580 D ==
== Upol   2.3660 kJ/mol ==
  715  673 0.2898( 0.21 0.40 0.26)   -23.69-1185.20  7.79 -1175.89 0.86848 35' 5
      Msd:   0.364(O)   1.401(H)   0.000(L)   0.000( )   0.000( )    94.0(   93204)
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0453 D (AVE)   2.1582 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0453 D (AVE)   2.1582 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.0453 D (AVE)   2.1582 D ==
==rms of dipole :  0.710E-05 D Dipole : (MAX)   3.0453 D (AVE)   2.1582 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.0453 D (AVE)   2.1582 D ==
==rms of dipole :  0.367E-06 D Dipole : (MAX)   3.0453 D (AVE)   2.1582 D ==
== Upol   2.3668 kJ/mol ==
  716  673 0.2909( 0.21 0.40 0.26)   -23.69-1185.20  7.79 -1175.90 0.86850 35' 6
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0410 D (AVE)   2.1585 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.0410 D (AVE)   2.1585 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.0410 D (AVE)   2.1585 D ==
==rms of dipole :  0.714E-05 D Dipole : (MAX)   3.0410 D (AVE)   2.1585 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.0410 D (AVE)   2.1585 D ==
==rms of dipole :  0.366E-06 D Dipole : (MAX)   3.0410 D (AVE)   2.1585 D ==
== Upol   2.3677 kJ/mol ==
  717  673 0.2912( 0.21 0.40 0.26)   -23.70-1185.20  7.79 -1175.91 0.86853 35' 6
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0360 D (AVE)   2.1587 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0360 D (AVE)   2.1587 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.0360 D (AVE)   2.1587 D ==
==rms of dipole :  0.736E-05 D Dipole : (MAX)   3.0360 D (AVE)   2.1587 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0360 D (AVE)   2.1587 D ==
==rms of dipole :  0.382E-06 D Dipole : (MAX)   3.0360 D (AVE)   2.1587 D ==
== Upol   2.3686 kJ/mol ==
  718  673 0.2913( 0.21 0.41 0.25)   -23.71-1185.20  7.78 -1175.92 0.86855 35' 7
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0303 D (AVE)   2.1590 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.0303 D (AVE)   2.1590 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.0303 D (AVE)   2.1590 D ==
==rms of dipole :  0.728E-05 D Dipole : (MAX)   3.0303 D (AVE)   2.1590 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0303 D (AVE)   2.1590 D ==
==rms of dipole :  0.376E-06 D Dipole : (MAX)   3.0303 D (AVE)   2.1590 D ==
== Upol   2.3695 kJ/mol ==
  719  673 0.2914( 0.21 0.41 0.25)   -23.72-1185.20  7.78 -1175.93 0.86856 35' 8
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0239 D (AVE)   2.1593 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0239 D (AVE)   2.1593 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.0239 D (AVE)   2.1593 D ==
==rms of dipole :  0.743E-05 D Dipole : (MAX)   3.0239 D (AVE)   2.1593 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.0239 D (AVE)   2.1593 D ==
==rms of dipole :  0.392E-06 D Dipole : (MAX)   3.0239 D (AVE)   2.1593 D ==
== Upol   2.3705 kJ/mol ==
  720  673 0.2921( 0.22 0.41 0.25)   -23.72-1185.20  7.78 -1175.95 0.86858 35' 8
      Msd:   0.368(O)   1.409(H)   0.000(L)   0.000( )   0.000( )    94.0(   93254)
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0169 D (AVE)   2.1596 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0169 D (AVE)   2.1596 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.0169 D (AVE)   2.1596 D ==
==rms of dipole :  0.744E-05 D Dipole : (MAX)   3.0169 D (AVE)   2.1596 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.0169 D (AVE)   2.1596 D ==
==rms of dipole :  0.392E-06 D Dipole : (MAX)   3.0169 D (AVE)   2.1596 D ==
== Upol   2.3715 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  721  673 0.2936( 0.22 0.41 0.25)   -23.73-1185.21  7.77 -1175.96 0.86860 35' 9
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0092 D (AVE)   2.1599 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0092 D (AVE)   2.1599 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.0092 D (AVE)   2.1599 D ==
==rms of dipole :  0.738E-05 D Dipole : (MAX)   3.0092 D (AVE)   2.1599 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0092 D (AVE)   2.1599 D ==
==rms of dipole :  0.382E-06 D Dipole : (MAX)   3.0092 D (AVE)   2.1599 D ==
== Upol   2.3726 kJ/mol ==
  722  673 0.2962( 0.22 0.41 0.26)   -23.74-1185.21  7.77 -1175.97 0.86862 35' 9
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.0069 D (AVE)   2.1602 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.0069 D (AVE)   2.1602 D ==
==rms of dipole :  0.407E-04 D Dipole : (MAX)   3.0069 D (AVE)   2.1602 D ==
==rms of dipole :  0.741E-05 D Dipole : (MAX)   3.0069 D (AVE)   2.1602 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.0069 D (AVE)   2.1602 D ==
==rms of dipole :  0.390E-06 D Dipole : (MAX)   3.0069 D (AVE)   2.1602 D ==
== Upol   2.3738 kJ/mol ==
  723  673 0.2995( 0.22 0.42 0.26)   -23.75-1185.22  7.77 -1175.99 0.86863 35'10
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.0072 D (AVE)   2.1606 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0072 D (AVE)   2.1606 D ==
==rms of dipole :  0.407E-04 D Dipole : (MAX)   3.0072 D (AVE)   2.1606 D ==
==rms of dipole :  0.746E-05 D Dipole : (MAX)   3.0072 D (AVE)   2.1606 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.0072 D (AVE)   2.1606 D ==
==rms of dipole :  0.400E-06 D Dipole : (MAX)   3.0072 D (AVE)   2.1606 D ==
== Upol   2.3749 kJ/mol ==
  724  673 0.3030( 0.23 0.42 0.26)   -23.76-1185.23  7.76 -1176.01 0.86865 35'10
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.0072 D (AVE)   2.1609 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.0072 D (AVE)   2.1609 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.0072 D (AVE)   2.1609 D ==
==rms of dipole :  0.746E-05 D Dipole : (MAX)   3.0072 D (AVE)   2.1609 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.0072 D (AVE)   2.1609 D ==
==rms of dipole :  0.397E-06 D Dipole : (MAX)   3.0072 D (AVE)   2.1609 D ==
== Upol   2.3762 kJ/mol ==
  725  673 0.3063( 0.23 0.43 0.27)   -23.77-1185.23  7.76 -1176.03 0.86867 35'11
      Msd:   0.373(O)   1.417(H)   0.000(L)   0.000( )   0.000( )    94.0(   93413)
==rms of dipole :  0.831E-01 D Dipole : (MAX)   3.0071 D (AVE)   2.1613 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.0070 D (AVE)   2.1613 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.0070 D (AVE)   2.1613 D ==
==rms of dipole :  0.735E-05 D Dipole : (MAX)   3.0070 D (AVE)   2.1613 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.0070 D (AVE)   2.1613 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.0070 D (AVE)   2.1613 D ==
== Upol   2.3775 kJ/mol ==
  726  674 0.3094( 0.23 0.43 0.27)   -23.78-1185.24  7.76 -1176.04 0.86868 35'12
==rms of dipole :  0.831E-01 D Dipole : (MAX)   3.0066 D (AVE)   2.1616 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0066 D (AVE)   2.1616 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.0066 D (AVE)   2.1616 D ==
==rms of dipole :  0.749E-05 D Dipole : (MAX)   3.0066 D (AVE)   2.1616 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.0066 D (AVE)   2.1616 D ==
==rms of dipole :  0.398E-06 D Dipole : (MAX)   3.0066 D (AVE)   2.1616 D ==
== Upol   2.3788 kJ/mol ==
  727  674 0.3119( 0.23 0.43 0.27)   -23.79-1185.25  7.75 -1176.07 0.86870 35'12
==rms of dipole :  0.831E-01 D Dipole : (MAX)   3.0060 D (AVE)   2.1620 D ==
==rms of dipole :  0.278E-03 D Dipole : (MAX)   3.0060 D (AVE)   2.1620 D ==
==rms of dipole :  0.397E-04 D Dipole : (MAX)   3.0060 D (AVE)   2.1620 D ==
==rms of dipole :  0.722E-05 D Dipole : (MAX)   3.0060 D (AVE)   2.1620 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.0060 D (AVE)   2.1620 D ==
==rms of dipole :  0.377E-06 D Dipole : (MAX)   3.0060 D (AVE)   2.1620 D ==
== Upol   2.3802 kJ/mol ==
  728  674 0.3136( 0.24 0.43 0.27)   -23.80-1185.26  7.75 -1176.09 0.86871 35'13
==rms of dipole :  0.832E-01 D Dipole : (MAX)   3.0051 D (AVE)   2.1624 D ==
==rms of dipole :  0.279E-03 D Dipole : (MAX)   3.0051 D (AVE)   2.1624 D ==
==rms of dipole :  0.393E-04 D Dipole : (MAX)   3.0051 D (AVE)   2.1624 D ==
==rms of dipole :  0.697E-05 D Dipole : (MAX)   3.0051 D (AVE)   2.1624 D ==
==rms of dipole :  0.153E-05 D Dipole : (MAX)   3.0051 D (AVE)   2.1624 D ==
==rms of dipole :  0.350E-06 D Dipole : (MAX)   3.0051 D (AVE)   2.1624 D ==
== Upol   2.3816 kJ/mol ==
  729  674 0.3147( 0.24 0.43 0.27)   -23.81-1185.27  7.75 -1176.11 0.86872 35'13
==rms of dipole :  0.832E-01 D Dipole : (MAX)   3.0039 D (AVE)   2.1629 D ==
==rms of dipole :  0.279E-03 D Dipole : (MAX)   3.0039 D (AVE)   2.1629 D ==
==rms of dipole :  0.397E-04 D Dipole : (MAX)   3.0039 D (AVE)   2.1629 D ==
==rms of dipole :  0.708E-05 D Dipole : (MAX)   3.0039 D (AVE)   2.1629 D ==
==rms of dipole :  0.156E-05 D Dipole : (MAX)   3.0039 D (AVE)   2.1629 D ==
==rms of dipole :  0.360E-06 D Dipole : (MAX)   3.0039 D (AVE)   2.1629 D ==
== Upol   2.3831 kJ/mol ==
  730  674 0.3152( 0.24 0.43 0.27)   -23.82-1185.27  7.75 -1176.13 0.86874 35'14
      Msd:   0.377(O)   1.426(H)   0.000(L)   0.000( )   0.000( )    94.0(   93590)
==rms of dipole :  0.833E-01 D Dipole : (MAX)   3.0103 D (AVE)   2.1633 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.0103 D (AVE)   2.1633 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.0103 D (AVE)   2.1633 D ==
==rms of dipole :  0.740E-05 D Dipole : (MAX)   3.0103 D (AVE)   2.1633 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.0103 D (AVE)   2.1633 D ==
==rms of dipole :  0.386E-06 D Dipole : (MAX)   3.0103 D (AVE)   2.1633 D ==
== Upol   2.3846 kJ/mol ==
  731  674 0.3151( 0.24 0.43 0.27)   -23.83-1185.28  7.74 -1176.15 0.86876 35'15
==rms of dipole :  0.833E-01 D Dipole : (MAX)   3.0302 D (AVE)   2.1637 D ==
==rms of dipole :  0.306E-03 D Dipole : (MAX)   3.0302 D (AVE)   2.1637 D ==
==rms of dipole :  0.442E-04 D Dipole : (MAX)   3.0302 D (AVE)   2.1637 D ==
==rms of dipole :  0.799E-05 D Dipole : (MAX)   3.0302 D (AVE)   2.1637 D ==
==rms of dipole :  0.181E-05 D Dipole : (MAX)   3.0302 D (AVE)   2.1637 D ==
==rms of dipole :  0.424E-06 D Dipole : (MAX)   3.0302 D (AVE)   2.1637 D ==
== Upol   2.3862 kJ/mol ==
  732  674 0.3147( 0.24 0.43 0.27)   -23.84-1185.29  7.74 -1176.17 0.86878 35'15
==rms of dipole :  0.833E-01 D Dipole : (MAX)   3.0493 D (AVE)   2.1642 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0493 D (AVE)   2.1642 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.0493 D (AVE)   2.1642 D ==
==rms of dipole :  0.745E-05 D Dipole : (MAX)   3.0493 D (AVE)   2.1642 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.0493 D (AVE)   2.1642 D ==
==rms of dipole :  0.394E-06 D Dipole : (MAX)   3.0493 D (AVE)   2.1642 D ==
== Upol   2.3879 kJ/mol ==
  733  674 0.3139( 0.24 0.43 0.27)   -23.85-1185.29  7.74 -1176.19 0.86880 35'16
==rms of dipole :  0.834E-01 D Dipole : (MAX)   3.0678 D (AVE)   2.1646 D ==
==rms of dipole :  0.274E-03 D Dipole : (MAX)   3.0678 D (AVE)   2.1646 D ==
==rms of dipole :  0.391E-04 D Dipole : (MAX)   3.0678 D (AVE)   2.1646 D ==
==rms of dipole :  0.704E-05 D Dipole : (MAX)   3.0678 D (AVE)   2.1646 D ==
==rms of dipole :  0.158E-05 D Dipole : (MAX)   3.0678 D (AVE)   2.1646 D ==
==rms of dipole :  0.368E-06 D Dipole : (MAX)   3.0678 D (AVE)   2.1646 D ==
== Upol   2.3896 kJ/mol ==
  734  674 0.3131( 0.25 0.42 0.27)   -23.87-1185.30  7.74 -1176.21 0.86882 35'16
==rms of dipole :  0.834E-01 D Dipole : (MAX)   3.0856 D (AVE)   2.1651 D ==
==rms of dipole :  0.279E-03 D Dipole : (MAX)   3.0856 D (AVE)   2.1651 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.0856 D (AVE)   2.1651 D ==
==rms of dipole :  0.724E-05 D Dipole : (MAX)   3.0856 D (AVE)   2.1651 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.0856 D (AVE)   2.1651 D ==
==rms of dipole :  0.376E-06 D Dipole : (MAX)   3.0856 D (AVE)   2.1651 D ==
== Upol   2.3913 kJ/mol ==
  735  673 0.3125( 0.25 0.42 0.27)   -23.88-1185.31  7.74 -1176.23 0.86884 35'17
      Msd:   0.381(O)   1.434(H)   0.000(L)   0.000( )   0.000( )    94.0(   93407)
==rms of dipole :  0.834E-01 D Dipole : (MAX)   3.1027 D (AVE)   2.1655 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.1027 D (AVE)   2.1655 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.1027 D (AVE)   2.1655 D ==
==rms of dipole :  0.743E-05 D Dipole : (MAX)   3.1027 D (AVE)   2.1655 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.1027 D (AVE)   2.1655 D ==
==rms of dipole :  0.395E-06 D Dipole : (MAX)   3.1027 D (AVE)   2.1655 D ==
== Upol   2.3931 kJ/mol ==
  736  673 0.3123( 0.25 0.42 0.27)   -23.89-1185.32  7.74 -1176.25 0.86887 35'17
==rms of dipole :  0.834E-01 D Dipole : (MAX)   3.1190 D (AVE)   2.1660 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.1190 D (AVE)   2.1660 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.1190 D (AVE)   2.1660 D ==
==rms of dipole :  0.729E-05 D Dipole : (MAX)   3.1190 D (AVE)   2.1660 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.1190 D (AVE)   2.1660 D ==
==rms of dipole :  0.377E-06 D Dipole : (MAX)   3.1190 D (AVE)   2.1660 D ==
== Upol   2.3950 kJ/mol ==
  737  673 0.3125( 0.26 0.41 0.27)   -23.90-1185.32  7.74 -1176.27 0.86889 35'18
==rms of dipole :  0.835E-01 D Dipole : (MAX)   3.1346 D (AVE)   2.1665 D ==
==rms of dipole :  0.297E-03 D Dipole : (MAX)   3.1346 D (AVE)   2.1665 D ==
==rms of dipole :  0.419E-04 D Dipole : (MAX)   3.1346 D (AVE)   2.1665 D ==
==rms of dipole :  0.749E-05 D Dipole : (MAX)   3.1346 D (AVE)   2.1665 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.1346 D (AVE)   2.1665 D ==
==rms of dipole :  0.376E-06 D Dipole : (MAX)   3.1346 D (AVE)   2.1665 D ==
== Upol   2.3969 kJ/mol ==
  738  673 0.3132( 0.26 0.41 0.27)   -23.91-1185.33  7.74 -1176.29 0.86893 35'19
==rms of dipole :  0.835E-01 D Dipole : (MAX)   3.1493 D (AVE)   2.1670 D ==
==rms of dipole :  0.294E-03 D Dipole : (MAX)   3.1492 D (AVE)   2.1670 D ==
==rms of dipole :  0.427E-04 D Dipole : (MAX)   3.1492 D (AVE)   2.1670 D ==
==rms of dipole :  0.772E-05 D Dipole : (MAX)   3.1492 D (AVE)   2.1670 D ==
==rms of dipole :  0.174E-05 D Dipole : (MAX)   3.1492 D (AVE)   2.1670 D ==
==rms of dipole :  0.402E-06 D Dipole : (MAX)   3.1492 D (AVE)   2.1670 D ==
== Upol   2.3988 kJ/mol ==
  739  673 0.3143( 0.26 0.40 0.28)   -23.93-1185.34  7.74 -1176.31 0.86896 35'19
==rms of dipole :  0.835E-01 D Dipole : (MAX)   3.1630 D (AVE)   2.1675 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.1630 D (AVE)   2.1675 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.1630 D (AVE)   2.1675 D ==
==rms of dipole :  0.760E-05 D Dipole : (MAX)   3.1630 D (AVE)   2.1675 D ==
==rms of dipole :  0.174E-05 D Dipole : (MAX)   3.1630 D (AVE)   2.1675 D ==
==rms of dipole :  0.407E-06 D Dipole : (MAX)   3.1630 D (AVE)   2.1675 D ==
== Upol   2.4008 kJ/mol ==
  740  673 0.3156( 0.27 0.40 0.28)   -23.94-1185.34  7.74 -1176.33 0.86900 35'20
      Msd:   0.385(O)   1.442(H)   0.000(L)   0.000( )   0.000( )    94.0(   93576)
==rms of dipole :  0.835E-01 D Dipole : (MAX)   3.1759 D (AVE)   2.1680 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.1759 D (AVE)   2.1680 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.1759 D (AVE)   2.1680 D ==
==rms of dipole :  0.739E-05 D Dipole : (MAX)   3.1759 D (AVE)   2.1680 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.1759 D (AVE)   2.1680 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.1759 D (AVE)   2.1680 D ==
== Upol   2.4028 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  741  673 0.3168( 0.27 0.40 0.28)   -23.95-1185.35  7.74 -1176.35 0.86904 35'20
==rms of dipole :  0.835E-01 D Dipole : (MAX)   3.1878 D (AVE)   2.1685 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.1878 D (AVE)   2.1685 D ==
==rms of dipole :  0.405E-04 D Dipole : (MAX)   3.1878 D (AVE)   2.1685 D ==
==rms of dipole :  0.724E-05 D Dipole : (MAX)   3.1878 D (AVE)   2.1685 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.1878 D (AVE)   2.1685 D ==
==rms of dipole :  0.373E-06 D Dipole : (MAX)   3.1878 D (AVE)   2.1685 D ==
== Upol   2.4049 kJ/mol ==
  742  673 0.3175( 0.28 0.39 0.29)   -23.97-1185.35  7.74 -1176.37 0.86909 35'21
==rms of dipole :  0.835E-01 D Dipole : (MAX)   3.1988 D (AVE)   2.1690 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.1988 D (AVE)   2.1690 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.1988 D (AVE)   2.1690 D ==
==rms of dipole :  0.733E-05 D Dipole : (MAX)   3.1988 D (AVE)   2.1690 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.1988 D (AVE)   2.1690 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.1988 D (AVE)   2.1690 D ==
== Upol   2.4070 kJ/mol ==
  743  673 0.3179( 0.28 0.39 0.29)   -23.98-1185.36  7.74 -1176.39 0.86914 35'22
==rms of dipole :  0.835E-01 D Dipole : (MAX)   3.2089 D (AVE)   2.1694 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.2089 D (AVE)   2.1694 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.2089 D (AVE)   2.1694 D ==
==rms of dipole :  0.722E-05 D Dipole : (MAX)   3.2089 D (AVE)   2.1694 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.2089 D (AVE)   2.1694 D ==
==rms of dipole :  0.376E-06 D Dipole : (MAX)   3.2089 D (AVE)   2.1694 D ==
== Upol   2.4091 kJ/mol ==
  744  673 0.3181( 0.28 0.38 0.29)   -23.99-1185.36  7.74 -1176.40 0.86920 35'22
==rms of dipole :  0.835E-01 D Dipole : (MAX)   3.2179 D (AVE)   2.1700 D ==
==rms of dipole :  0.320E-03 D Dipole : (MAX)   3.2179 D (AVE)   2.1700 D ==
==rms of dipole :  0.451E-04 D Dipole : (MAX)   3.2179 D (AVE)   2.1700 D ==
==rms of dipole :  0.826E-05 D Dipole : (MAX)   3.2179 D (AVE)   2.1700 D ==
==rms of dipole :  0.184E-05 D Dipole : (MAX)   3.2179 D (AVE)   2.1700 D ==
==rms of dipole :  0.429E-06 D Dipole : (MAX)   3.2179 D (AVE)   2.1700 D ==
== Upol   2.4113 kJ/mol ==
  745  673 0.3179( 0.28 0.38 0.29)   -24.01-1185.36  7.75 -1176.42 0.86926 35'23
      Msd:   0.389(O)   1.450(H)   0.000(L)   0.000( )   0.000( )    94.0(   93660)
==rms of dipole :  0.835E-01 D Dipole : (MAX)   3.2261 D (AVE)   2.1705 D ==
==rms of dipole :  0.305E-03 D Dipole : (MAX)   3.2261 D (AVE)   2.1705 D ==
==rms of dipole :  0.436E-04 D Dipole : (MAX)   3.2261 D (AVE)   2.1705 D ==
==rms of dipole :  0.795E-05 D Dipole : (MAX)   3.2261 D (AVE)   2.1705 D ==
==rms of dipole :  0.179E-05 D Dipole : (MAX)   3.2261 D (AVE)   2.1705 D ==
==rms of dipole :  0.417E-06 D Dipole : (MAX)   3.2261 D (AVE)   2.1705 D ==
== Upol   2.4135 kJ/mol ==
  746  673 0.3176( 0.29 0.37 0.30)   -24.02-1185.36  7.75 -1176.43 0.86932 35'23
==rms of dipole :  0.835E-01 D Dipole : (MAX)   3.2333 D (AVE)   2.1710 D ==
==rms of dipole :  0.296E-03 D Dipole : (MAX)   3.2333 D (AVE)   2.1710 D ==
==rms of dipole :  0.431E-04 D Dipole : (MAX)   3.2333 D (AVE)   2.1710 D ==
==rms of dipole :  0.779E-05 D Dipole : (MAX)   3.2333 D (AVE)   2.1710 D ==
==rms of dipole :  0.176E-05 D Dipole : (MAX)   3.2333 D (AVE)   2.1710 D ==
==rms of dipole :  0.405E-06 D Dipole : (MAX)   3.2333 D (AVE)   2.1710 D ==
== Upol   2.4156 kJ/mol ==
  747  673 0.3175( 0.29 0.37 0.30)   -24.03-1185.36  7.75 -1176.44 0.86937 35'24
==rms of dipole :  0.835E-01 D Dipole : (MAX)   3.2395 D (AVE)   2.1715 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.2395 D (AVE)   2.1715 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.2395 D (AVE)   2.1715 D ==
==rms of dipole :  0.738E-05 D Dipole : (MAX)   3.2395 D (AVE)   2.1715 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.2395 D (AVE)   2.1715 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.2395 D (AVE)   2.1715 D ==
== Upol   2.4178 kJ/mol ==
  748  673 0.3179( 0.29 0.36 0.30)   -24.04-1185.35  7.76 -1176.45 0.86943 35'24
==rms of dipole :  0.835E-01 D Dipole : (MAX)   3.2449 D (AVE)   2.1720 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.2449 D (AVE)   2.1720 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.2449 D (AVE)   2.1720 D ==
==rms of dipole :  0.735E-05 D Dipole : (MAX)   3.2449 D (AVE)   2.1720 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.2449 D (AVE)   2.1720 D ==
==rms of dipole :  0.376E-06 D Dipole : (MAX)   3.2449 D (AVE)   2.1720 D ==
== Upol   2.4200 kJ/mol ==
  749  673 0.3189( 0.29 0.36 0.30)   -24.06-1185.35  7.76 -1176.46 0.86948 35'25
==rms of dipole :  0.835E-01 D Dipole : (MAX)   3.2494 D (AVE)   2.1725 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.2494 D (AVE)   2.1725 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.2494 D (AVE)   2.1725 D ==
==rms of dipole :  0.726E-05 D Dipole : (MAX)   3.2494 D (AVE)   2.1725 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.2494 D (AVE)   2.1725 D ==
==rms of dipole :  0.377E-06 D Dipole : (MAX)   3.2494 D (AVE)   2.1725 D ==
== Upol   2.4221 kJ/mol ==
  750  673 0.3208( 0.30 0.36 0.31)   -24.07-1185.35  7.77 -1176.46 0.86953 35'26
      Msd:   0.394(O)   1.458(H)   0.000(L)   0.000( )   0.000( )    94.0(   93823)
==rms of dipole :  0.835E-01 D Dipole : (MAX)   3.2530 D (AVE)   2.1730 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.2530 D (AVE)   2.1730 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.2530 D (AVE)   2.1730 D ==
==rms of dipole :  0.755E-05 D Dipole : (MAX)   3.2530 D (AVE)   2.1730 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.2530 D (AVE)   2.1730 D ==
==rms of dipole :  0.397E-06 D Dipole : (MAX)   3.2530 D (AVE)   2.1730 D ==
== Upol   2.4242 kJ/mol ==
  751  673 0.3234( 0.30 0.36 0.31)   -24.08-1185.35  7.77 -1176.47 0.86958 35'26
==rms of dipole :  0.835E-01 D Dipole : (MAX)   3.2558 D (AVE)   2.1735 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.2558 D (AVE)   2.1735 D ==
==rms of dipole :  0.423E-04 D Dipole : (MAX)   3.2558 D (AVE)   2.1735 D ==
==rms of dipole :  0.774E-05 D Dipole : (MAX)   3.2558 D (AVE)   2.1735 D ==
==rms of dipole :  0.174E-05 D Dipole : (MAX)   3.2558 D (AVE)   2.1735 D ==
==rms of dipole :  0.411E-06 D Dipole : (MAX)   3.2558 D (AVE)   2.1735 D ==
== Upol   2.4262 kJ/mol ==
  752  673 0.3265( 0.31 0.36 0.31)   -24.10-1185.34  7.78 -1176.48 0.86961 35'27
==rms of dipole :  0.835E-01 D Dipole : (MAX)   3.2577 D (AVE)   2.1740 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.2577 D (AVE)   2.1740 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.2577 D (AVE)   2.1740 D ==
==rms of dipole :  0.748E-05 D Dipole : (MAX)   3.2577 D (AVE)   2.1740 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.2577 D (AVE)   2.1740 D ==
==rms of dipole :  0.397E-06 D Dipole : (MAX)   3.2577 D (AVE)   2.1740 D ==
== Upol   2.4282 kJ/mol ==
  753  673 0.3296( 0.32 0.36 0.31)   -24.11-1185.34  7.78 -1176.48 0.86964 35'27
==rms of dipole :  0.836E-01 D Dipole : (MAX)   3.2588 D (AVE)   2.1745 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.2589 D (AVE)   2.1745 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.2589 D (AVE)   2.1745 D ==
==rms of dipole :  0.735E-05 D Dipole : (MAX)   3.2589 D (AVE)   2.1745 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.2589 D (AVE)   2.1745 D ==
==rms of dipole :  0.383E-06 D Dipole : (MAX)   3.2589 D (AVE)   2.1745 D ==
== Upol   2.4302 kJ/mol ==
  754  673 0.3326( 0.33 0.36 0.32)   -24.12-1185.34  7.79 -1176.49 0.86966 35'28
==rms of dipole :  0.836E-01 D Dipole : (MAX)   3.2592 D (AVE)   2.1750 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.2592 D (AVE)   2.1750 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.2592 D (AVE)   2.1750 D ==
==rms of dipole :  0.742E-05 D Dipole : (MAX)   3.2592 D (AVE)   2.1750 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.2592 D (AVE)   2.1750 D ==
==rms of dipole :  0.391E-06 D Dipole : (MAX)   3.2592 D (AVE)   2.1750 D ==
== Upol   2.4321 kJ/mol ==
  755  673 0.3348( 0.33 0.36 0.32)   -24.13-1185.33  7.79 -1176.49 0.86967 35'29
      Msd:   0.398(O)   1.466(H)   0.000(L)   0.000( )   0.000( )    94.0(   93904)
==rms of dipole :  0.836E-01 D Dipole : (MAX)   3.2588 D (AVE)   2.1755 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.2588 D (AVE)   2.1755 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.2588 D (AVE)   2.1755 D ==
==rms of dipole :  0.734E-05 D Dipole : (MAX)   3.2588 D (AVE)   2.1755 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.2588 D (AVE)   2.1755 D ==
==rms of dipole :  0.383E-06 D Dipole : (MAX)   3.2588 D (AVE)   2.1755 D ==
== Upol   2.4339 kJ/mol ==
  756  672 0.3366( 0.34 0.36 0.32)   -24.14-1185.33  7.80 -1176.49 0.86968 35'29
==rms of dipole :  0.836E-01 D Dipole : (MAX)   3.2576 D (AVE)   2.1760 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.2576 D (AVE)   2.1760 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.2576 D (AVE)   2.1760 D ==
==rms of dipole :  0.725E-05 D Dipole : (MAX)   3.2576 D (AVE)   2.1760 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.2576 D (AVE)   2.1760 D ==
==rms of dipole :  0.375E-06 D Dipole : (MAX)   3.2576 D (AVE)   2.1760 D ==
== Upol   2.4357 kJ/mol ==
  757  672 0.3376( 0.34 0.35 0.32)   -24.15-1185.32  7.80 -1176.49 0.86968 35'30
==rms of dipole :  0.836E-01 D Dipole : (MAX)   3.2557 D (AVE)   2.1765 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.2557 D (AVE)   2.1765 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.2557 D (AVE)   2.1765 D ==
==rms of dipole :  0.740E-05 D Dipole : (MAX)   3.2557 D (AVE)   2.1765 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.2557 D (AVE)   2.1765 D ==
==rms of dipole :  0.386E-06 D Dipole : (MAX)   3.2557 D (AVE)   2.1765 D ==
== Upol   2.4376 kJ/mol ==
  758  672 0.3379( 0.34 0.35 0.32)   -24.16-1185.31  7.81 -1176.49 0.86969 35'30
==rms of dipole :  0.836E-01 D Dipole : (MAX)   3.2531 D (AVE)   2.1770 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.2531 D (AVE)   2.1770 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.2531 D (AVE)   2.1770 D ==
==rms of dipole :  0.742E-05 D Dipole : (MAX)   3.2531 D (AVE)   2.1770 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.2531 D (AVE)   2.1770 D ==
==rms of dipole :  0.384E-06 D Dipole : (MAX)   3.2531 D (AVE)   2.1770 D ==
== Upol   2.4394 kJ/mol ==
  759  672 0.3379( 0.35 0.35 0.32)   -24.18-1185.30  7.82 -1176.49 0.86970 35'31
==rms of dipole :  0.836E-01 D Dipole : (MAX)   3.2497 D (AVE)   2.1775 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.2497 D (AVE)   2.1775 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.2497 D (AVE)   2.1775 D ==
==rms of dipole :  0.752E-05 D Dipole : (MAX)   3.2497 D (AVE)   2.1775 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.2497 D (AVE)   2.1775 D ==
==rms of dipole :  0.388E-06 D Dipole : (MAX)   3.2497 D (AVE)   2.1775 D ==
== Upol   2.4412 kJ/mol ==
  760  672 0.3373( 0.35 0.34 0.32)   -24.19-1185.29  7.82 -1176.48 0.86970 35'32
      Msd:   0.402(O)   1.474(H)   0.000(L)   0.000( )   0.000( )    94.0(   93817)
==rms of dipole :  0.836E-01 D Dipole : (MAX)   3.2456 D (AVE)   2.1780 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.2456 D (AVE)   2.1780 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.2456 D (AVE)   2.1780 D ==
==rms of dipole :  0.732E-05 D Dipole : (MAX)   3.2456 D (AVE)   2.1780 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.2456 D (AVE)   2.1780 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.2456 D (AVE)   2.1780 D ==
== Upol   2.4430 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  761  672 0.3367( 0.35 0.34 0.32)   -24.20-1185.28  7.83 -1176.48 0.86971 35'32
==rms of dipole :  0.836E-01 D Dipole : (MAX)   3.2408 D (AVE)   2.1785 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.2408 D (AVE)   2.1785 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.2408 D (AVE)   2.1785 D ==
==rms of dipole :  0.757E-05 D Dipole : (MAX)   3.2408 D (AVE)   2.1785 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.2408 D (AVE)   2.1785 D ==
==rms of dipole :  0.393E-06 D Dipole : (MAX)   3.2408 D (AVE)   2.1785 D ==
== Upol   2.4448 kJ/mol ==
  762  672 0.3360( 0.35 0.34 0.32)   -24.21-1185.27  7.84 -1176.47 0.86972 35'33
==rms of dipole :  0.836E-01 D Dipole : (MAX)   3.2354 D (AVE)   2.1790 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.2354 D (AVE)   2.1790 D ==
==rms of dipole :  0.421E-04 D Dipole : (MAX)   3.2354 D (AVE)   2.1790 D ==
==rms of dipole :  0.761E-05 D Dipole : (MAX)   3.2354 D (AVE)   2.1790 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.2354 D (AVE)   2.1790 D ==
==rms of dipole :  0.391E-06 D Dipole : (MAX)   3.2354 D (AVE)   2.1790 D ==
== Upol   2.4466 kJ/mol ==
  763  672 0.3352( 0.35 0.33 0.32)   -24.22-1185.25  7.85 -1176.47 0.86973 35'33
==rms of dipole :  0.836E-01 D Dipole : (MAX)   3.2292 D (AVE)   2.1795 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.2292 D (AVE)   2.1795 D ==
==rms of dipole :  0.419E-04 D Dipole : (MAX)   3.2292 D (AVE)   2.1795 D ==
==rms of dipole :  0.751E-05 D Dipole : (MAX)   3.2292 D (AVE)   2.1795 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.2292 D (AVE)   2.1795 D ==
==rms of dipole :  0.383E-06 D Dipole : (MAX)   3.2292 D (AVE)   2.1795 D ==
== Upol   2.4484 kJ/mol ==
  764  672 0.3344( 0.35 0.33 0.32)   -24.23-1185.24  7.85 -1176.46 0.86974 35'34
==rms of dipole :  0.835E-01 D Dipole : (MAX)   3.2224 D (AVE)   2.1800 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.2224 D (AVE)   2.1800 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.2224 D (AVE)   2.1800 D ==
==rms of dipole :  0.746E-05 D Dipole : (MAX)   3.2224 D (AVE)   2.1800 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.2224 D (AVE)   2.1800 D ==
==rms of dipole :  0.388E-06 D Dipole : (MAX)   3.2224 D (AVE)   2.1800 D ==
== Upol   2.4503 kJ/mol ==
  765  672 0.3337( 0.35 0.33 0.32)   -24.24-1185.23  7.86 -1176.45 0.86976 35'34
      Msd:   0.406(O)   1.482(H)   0.000(L)   0.000( )   0.000( )    94.0(   93764)
==rms of dipole :  0.835E-01 D Dipole : (MAX)   3.2149 D (AVE)   2.1804 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.2149 D (AVE)   2.1804 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.2149 D (AVE)   2.1804 D ==
==rms of dipole :  0.736E-05 D Dipole : (MAX)   3.2149 D (AVE)   2.1804 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.2149 D (AVE)   2.1804 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.2149 D (AVE)   2.1804 D ==
== Upol   2.4521 kJ/mol ==
  766  672 0.3328( 0.35 0.32 0.32)   -24.25-1185.21  7.87 -1176.44 0.86977 35'35
==rms of dipole :  0.835E-01 D Dipole : (MAX)   3.2068 D (AVE)   2.1809 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.2068 D (AVE)   2.1809 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.2068 D (AVE)   2.1809 D ==
==rms of dipole :  0.744E-05 D Dipole : (MAX)   3.2068 D (AVE)   2.1809 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.2068 D (AVE)   2.1809 D ==
==rms of dipole :  0.384E-06 D Dipole : (MAX)   3.2068 D (AVE)   2.1809 D ==
== Upol   2.4539 kJ/mol ==
  767  672 0.3319( 0.35 0.32 0.32)   -24.26-1185.20  7.88 -1176.43 0.86979 35'36
==rms of dipole :  0.835E-01 D Dipole : (MAX)   3.1981 D (AVE)   2.1814 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.1981 D (AVE)   2.1814 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.1981 D (AVE)   2.1814 D ==
==rms of dipole :  0.751E-05 D Dipole : (MAX)   3.1981 D (AVE)   2.1814 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.1981 D (AVE)   2.1814 D ==
==rms of dipole :  0.392E-06 D Dipole : (MAX)   3.1981 D (AVE)   2.1814 D ==
== Upol   2.4557 kJ/mol ==
  768  672 0.3309( 0.35 0.32 0.32)   -24.27-1185.18  7.89 -1176.41 0.86981 35'36
==rms of dipole :  0.834E-01 D Dipole : (MAX)   3.1888 D (AVE)   2.1818 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.1888 D (AVE)   2.1818 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.1888 D (AVE)   2.1818 D ==
==rms of dipole :  0.741E-05 D Dipole : (MAX)   3.1888 D (AVE)   2.1818 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.1888 D (AVE)   2.1818 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.1888 D (AVE)   2.1818 D ==
== Upol   2.4575 kJ/mol ==
  769  672 0.3297( 0.35 0.31 0.32)   -24.28-1185.17  7.89 -1176.40 0.86983 35'37
==rms of dipole :  0.834E-01 D Dipole : (MAX)   3.1788 D (AVE)   2.1822 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.1788 D (AVE)   2.1822 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.1788 D (AVE)   2.1822 D ==
==rms of dipole :  0.743E-05 D Dipole : (MAX)   3.1788 D (AVE)   2.1822 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.1788 D (AVE)   2.1822 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.1788 D (AVE)   2.1822 D ==
== Upol   2.4593 kJ/mol ==
  770  672 0.3280( 0.35 0.31 0.32)   -24.29-1185.15  7.90 -1176.39 0.86986 35'37
      Msd:   0.411(O)   1.490(H)   0.000(L)   0.000( )   0.000( )    94.1(   93824)
==rms of dipole :  0.834E-01 D Dipole : (MAX)   3.1683 D (AVE)   2.1827 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.1683 D (AVE)   2.1827 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.1683 D (AVE)   2.1827 D ==
==rms of dipole :  0.741E-05 D Dipole : (MAX)   3.1683 D (AVE)   2.1827 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.1683 D (AVE)   2.1827 D ==
==rms of dipole :  0.380E-06 D Dipole : (MAX)   3.1683 D (AVE)   2.1827 D ==
== Upol   2.4611 kJ/mol ==
  771  672 0.3259( 0.35 0.31 0.32)   -24.30-1185.14  7.91 -1176.38 0.86988 35'38
==rms of dipole :  0.834E-01 D Dipole : (MAX)   3.1572 D (AVE)   2.1831 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.1572 D (AVE)   2.1831 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.1572 D (AVE)   2.1831 D ==
==rms of dipole :  0.733E-05 D Dipole : (MAX)   3.1572 D (AVE)   2.1831 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.1572 D (AVE)   2.1831 D ==
==rms of dipole :  0.384E-06 D Dipole : (MAX)   3.1572 D (AVE)   2.1831 D ==
== Upol   2.4629 kJ/mol ==
  772  672 0.3228( 0.35 0.30 0.32)   -24.31-1185.12  7.92 -1176.36 0.86991 35'39
==rms of dipole :  0.833E-01 D Dipole : (MAX)   3.1456 D (AVE)   2.1835 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.1456 D (AVE)   2.1835 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.1456 D (AVE)   2.1835 D ==
==rms of dipole :  0.765E-05 D Dipole : (MAX)   3.1456 D (AVE)   2.1835 D ==
==rms of dipole :  0.173E-05 D Dipole : (MAX)   3.1456 D (AVE)   2.1835 D ==
==rms of dipole :  0.404E-06 D Dipole : (MAX)   3.1456 D (AVE)   2.1835 D ==
== Upol   2.4647 kJ/mol ==
  773  672 0.3188( 0.34 0.30 0.31)   -24.32-1185.11  7.93 -1176.35 0.86995 35'39
==rms of dipole :  0.833E-01 D Dipole : (MAX)   3.1334 D (AVE)   2.1839 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1334 D (AVE)   2.1839 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.1334 D (AVE)   2.1839 D ==
==rms of dipole :  0.750E-05 D Dipole : (MAX)   3.1334 D (AVE)   2.1839 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.1334 D (AVE)   2.1839 D ==
==rms of dipole :  0.399E-06 D Dipole : (MAX)   3.1334 D (AVE)   2.1839 D ==
== Upol   2.4665 kJ/mol ==
  774  672 0.3137( 0.34 0.30 0.31)   -24.33-1185.09  7.94 -1176.33 0.86999 35'40
==rms of dipole :  0.832E-01 D Dipole : (MAX)   3.1208 D (AVE)   2.1843 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.1208 D (AVE)   2.1843 D ==
==rms of dipole :  0.418E-04 D Dipole : (MAX)   3.1208 D (AVE)   2.1843 D ==
==rms of dipole :  0.749E-05 D Dipole : (MAX)   3.1208 D (AVE)   2.1843 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.1208 D (AVE)   2.1843 D ==
==rms of dipole :  0.398E-06 D Dipole : (MAX)   3.1208 D (AVE)   2.1843 D ==
== Upol   2.4682 kJ/mol ==
  775  672 0.3075( 0.33 0.29 0.30)   -24.34-1185.08  7.95 -1176.32 0.87003 35'40
      Msd:   0.415(O)   1.498(H)   0.000(L)   0.000( )   0.000( )    94.0(   93881)
==rms of dipole :  0.832E-01 D Dipole : (MAX)   3.1076 D (AVE)   2.1846 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.1076 D (AVE)   2.1846 D ==
==rms of dipole :  0.426E-04 D Dipole : (MAX)   3.1076 D (AVE)   2.1846 D ==
==rms of dipole :  0.770E-05 D Dipole : (MAX)   3.1076 D (AVE)   2.1846 D ==
==rms of dipole :  0.182E-05 D Dipole : (MAX)   3.1076 D (AVE)   2.1846 D ==
==rms of dipole :  0.422E-06 D Dipole : (MAX)   3.1076 D (AVE)   2.1846 D ==
== Upol   2.4699 kJ/mol ==
  776  672 0.3006( 0.32 0.29 0.29)   -24.35-1185.06  7.96 -1176.30 0.87008 35'41
==rms of dipole :  0.831E-01 D Dipole : (MAX)   3.0940 D (AVE)   2.1850 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0940 D (AVE)   2.1850 D ==
==rms of dipole :  0.423E-04 D Dipole : (MAX)   3.0940 D (AVE)   2.1850 D ==
==rms of dipole :  0.771E-05 D Dipole : (MAX)   3.0940 D (AVE)   2.1850 D ==
==rms of dipole :  0.180E-05 D Dipole : (MAX)   3.0940 D (AVE)   2.1850 D ==
==rms of dipole :  0.417E-06 D Dipole : (MAX)   3.0940 D (AVE)   2.1850 D ==
== Upol   2.4715 kJ/mol ==
  777  672 0.2936( 0.31 0.29 0.29)   -24.35-1185.05  7.97 -1176.29 0.87012 35'41
==rms of dipole :  0.830E-01 D Dipole : (MAX)   3.0800 D (AVE)   2.1853 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.0800 D (AVE)   2.1853 D ==
==rms of dipole :  0.433E-04 D Dipole : (MAX)   3.0800 D (AVE)   2.1853 D ==
==rms of dipole :  0.796E-05 D Dipole : (MAX)   3.0800 D (AVE)   2.1853 D ==
==rms of dipole :  0.185E-05 D Dipole : (MAX)   3.0800 D (AVE)   2.1853 D ==
==rms of dipole :  0.433E-06 D Dipole : (MAX)   3.0800 D (AVE)   2.1853 D ==
== Upol   2.4730 kJ/mol ==
  778  672 0.2877( 0.30 0.28 0.28)   -24.36-1185.03  7.97 -1176.27 0.87017 35'42
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0655 D (AVE)   2.1856 D ==
==rms of dipole :  0.293E-03 D Dipole : (MAX)   3.0655 D (AVE)   2.1856 D ==
==rms of dipole :  0.434E-04 D Dipole : (MAX)   3.0655 D (AVE)   2.1856 D ==
==rms of dipole :  0.778E-05 D Dipole : (MAX)   3.0655 D (AVE)   2.1856 D ==
==rms of dipole :  0.178E-05 D Dipole : (MAX)   3.0655 D (AVE)   2.1856 D ==
==rms of dipole :  0.407E-06 D Dipole : (MAX)   3.0655 D (AVE)   2.1856 D ==
== Upol   2.4745 kJ/mol ==
  779  672 0.2838( 0.29 0.28 0.28)   -24.37-1185.02  7.98 -1176.26 0.87021 35'43
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0506 D (AVE)   2.1860 D ==
==rms of dipole :  0.299E-03 D Dipole : (MAX)   3.0506 D (AVE)   2.1860 D ==
==rms of dipole :  0.452E-04 D Dipole : (MAX)   3.0506 D (AVE)   2.1860 D ==
==rms of dipole :  0.825E-05 D Dipole : (MAX)   3.0506 D (AVE)   2.1860 D ==
==rms of dipole :  0.195E-05 D Dipole : (MAX)   3.0506 D (AVE)   2.1860 D ==
==rms of dipole :  0.452E-06 D Dipole : (MAX)   3.0506 D (AVE)   2.1860 D ==
== Upol   2.4758 kJ/mol ==
  780  672 0.2821( 0.29 0.28 0.27)   -24.38-1185.02  7.99 -1176.25 0.87024 35'43
      Msd:   0.419(O)   1.505(H)   0.000(L)   0.000( )   0.000( )    94.0(   93843)
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0353 D (AVE)   2.1863 D ==
==rms of dipole :  0.296E-03 D Dipole : (MAX)   3.0353 D (AVE)   2.1863 D ==
==rms of dipole :  0.467E-04 D Dipole : (MAX)   3.0353 D (AVE)   2.1863 D ==
==rms of dipole :  0.859E-05 D Dipole : (MAX)   3.0353 D (AVE)   2.1863 D ==
==rms of dipole :  0.208E-05 D Dipole : (MAX)   3.0353 D (AVE)   2.1863 D ==
==rms of dipole :  0.491E-06 D Dipole : (MAX)   3.0353 D (AVE)   2.1863 D ==
== Upol   2.4769 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  781  672 0.2826( 0.29 0.28 0.27)   -24.38-1185.01  8.00 -1176.23 0.87028 35'44
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0230 D (AVE)   2.1865 D ==
==rms of dipole :  0.305E-03 D Dipole : (MAX)   3.0230 D (AVE)   2.1865 D ==
==rms of dipole :  0.494E-04 D Dipole : (MAX)   3.0230 D (AVE)   2.1865 D ==
==rms of dipole :  0.925E-05 D Dipole : (MAX)   3.0230 D (AVE)   2.1865 D ==
==rms of dipole :  0.231E-05 D Dipole : (MAX)   3.0230 D (AVE)   2.1865 D ==
==rms of dipole :  0.540E-06 D Dipole : (MAX)   3.0230 D (AVE)   2.1865 D ==
== Upol   2.4780 kJ/mol ==
  782  672 0.2846( 0.30 0.28 0.27)   -24.39-1185.01  8.01 -1176.23 0.87032 35'44
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0227 D (AVE)   2.1868 D ==
==rms of dipole :  0.299E-03 D Dipole : (MAX)   3.0227 D (AVE)   2.1868 D ==
==rms of dipole :  0.469E-04 D Dipole : (MAX)   3.0227 D (AVE)   2.1868 D ==
==rms of dipole :  0.876E-05 D Dipole : (MAX)   3.0227 D (AVE)   2.1868 D ==
==rms of dipole :  0.210E-05 D Dipole : (MAX)   3.0227 D (AVE)   2.1868 D ==
==rms of dipole :  0.501E-06 D Dipole : (MAX)   3.0227 D (AVE)   2.1868 D ==
== Upol   2.4790 kJ/mol ==
  783  672 0.2872( 0.31 0.28 0.27)   -24.39-1185.01  8.02 -1176.22 0.87036 35'45
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0219 D (AVE)   2.1870 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0219 D (AVE)   2.1870 D ==
==rms of dipole :  0.423E-04 D Dipole : (MAX)   3.0219 D (AVE)   2.1870 D ==
==rms of dipole :  0.767E-05 D Dipole : (MAX)   3.0219 D (AVE)   2.1870 D ==
==rms of dipole :  0.179E-05 D Dipole : (MAX)   3.0219 D (AVE)   2.1870 D ==
==rms of dipole :  0.410E-06 D Dipole : (MAX)   3.0219 D (AVE)   2.1870 D ==
== Upol   2.4799 kJ/mol ==
  784  672 0.2898( 0.31 0.29 0.27)   -24.40-1185.01  8.02 -1176.22 0.87040 35'46
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0205 D (AVE)   2.1873 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.0205 D (AVE)   2.1873 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.0205 D (AVE)   2.1873 D ==
==rms of dipole :  0.764E-05 D Dipole : (MAX)   3.0205 D (AVE)   2.1873 D ==
==rms of dipole :  0.174E-05 D Dipole : (MAX)   3.0205 D (AVE)   2.1873 D ==
==rms of dipole :  0.414E-06 D Dipole : (MAX)   3.0205 D (AVE)   2.1873 D ==
== Upol   2.4807 kJ/mol ==
  785  672 0.2918( 0.32 0.29 0.27)   -24.40-1185.02  8.03 -1176.21 0.87043 35'46
      Msd:   0.424(O)   1.513(H)   0.000(L)   0.000( )   0.000( )    94.0(   94109)
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0287 D (AVE)   2.1875 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.0287 D (AVE)   2.1875 D ==
==rms of dipole :  0.437E-04 D Dipole : (MAX)   3.0287 D (AVE)   2.1875 D ==
==rms of dipole :  0.798E-05 D Dipole : (MAX)   3.0287 D (AVE)   2.1875 D ==
==rms of dipole :  0.188E-05 D Dipole : (MAX)   3.0287 D (AVE)   2.1875 D ==
==rms of dipole :  0.440E-06 D Dipole : (MAX)   3.0287 D (AVE)   2.1875 D ==
== Upol   2.4814 kJ/mol ==
  786  672 0.2934( 0.32 0.29 0.27)   -24.41-1185.02  8.04 -1176.21 0.87048 35'47
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0414 D (AVE)   2.1877 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.0414 D (AVE)   2.1877 D ==
==rms of dipole :  0.438E-04 D Dipole : (MAX)   3.0414 D (AVE)   2.1877 D ==
==rms of dipole :  0.806E-05 D Dipole : (MAX)   3.0414 D (AVE)   2.1877 D ==
==rms of dipole :  0.189E-05 D Dipole : (MAX)   3.0414 D (AVE)   2.1877 D ==
==rms of dipole :  0.445E-06 D Dipole : (MAX)   3.0414 D (AVE)   2.1877 D ==
== Upol   2.4821 kJ/mol ==
  787  672 0.2949( 0.32 0.29 0.27)   -24.41-1185.02  8.05 -1176.21 0.87053 35'47
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0537 D (AVE)   2.1879 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.0537 D (AVE)   2.1879 D ==
==rms of dipole :  0.431E-04 D Dipole : (MAX)   3.0537 D (AVE)   2.1879 D ==
==rms of dipole :  0.789E-05 D Dipole : (MAX)   3.0537 D (AVE)   2.1879 D ==
==rms of dipole :  0.182E-05 D Dipole : (MAX)   3.0537 D (AVE)   2.1879 D ==
==rms of dipole :  0.427E-06 D Dipole : (MAX)   3.0537 D (AVE)   2.1879 D ==
== Upol   2.4827 kJ/mol ==
  788  672 0.2964( 0.32 0.30 0.28)   -24.41-1185.03  8.05 -1176.21 0.87057 35'48
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.0657 D (AVE)   2.1881 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.0657 D (AVE)   2.1881 D ==
==rms of dipole :  0.431E-04 D Dipole : (MAX)   3.0657 D (AVE)   2.1881 D ==
==rms of dipole :  0.784E-05 D Dipole : (MAX)   3.0657 D (AVE)   2.1881 D ==
==rms of dipole :  0.181E-05 D Dipole : (MAX)   3.0657 D (AVE)   2.1881 D ==
==rms of dipole :  0.423E-06 D Dipole : (MAX)   3.0657 D (AVE)   2.1881 D ==
== Upol   2.4833 kJ/mol ==
  789  672 0.2976( 0.32 0.30 0.28)   -24.42-1185.03  8.06 -1176.21 0.87062 35'48
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.0773 D (AVE)   2.1882 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.0773 D (AVE)   2.1882 D ==
==rms of dipole :  0.422E-04 D Dipole : (MAX)   3.0773 D (AVE)   2.1882 D ==
==rms of dipole :  0.766E-05 D Dipole : (MAX)   3.0773 D (AVE)   2.1882 D ==
==rms of dipole :  0.174E-05 D Dipole : (MAX)   3.0773 D (AVE)   2.1882 D ==
==rms of dipole :  0.400E-06 D Dipole : (MAX)   3.0773 D (AVE)   2.1882 D ==
== Upol   2.4838 kJ/mol ==
  790  673 0.2986( 0.31 0.30 0.28)   -24.42-1185.04  8.07 -1176.21 0.87068 35'49
      Msd:   0.428(O)   1.521(H)   0.000(L)   0.000( )   0.000( )    94.1(   94144)
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.0885 D (AVE)   2.1884 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.0885 D (AVE)   2.1884 D ==
==rms of dipole :  0.418E-04 D Dipole : (MAX)   3.0885 D (AVE)   2.1884 D ==
==rms of dipole :  0.758E-05 D Dipole : (MAX)   3.0885 D (AVE)   2.1884 D ==
==rms of dipole :  0.173E-05 D Dipole : (MAX)   3.0885 D (AVE)   2.1884 D ==
==rms of dipole :  0.399E-06 D Dipole : (MAX)   3.0885 D (AVE)   2.1884 D ==
== Upol   2.4842 kJ/mol ==
  791  673 0.2993( 0.31 0.30 0.28)   -24.42-1185.05  8.07 -1176.21 0.87073 35'50
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.0993 D (AVE)   2.1885 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0993 D (AVE)   2.1885 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.0993 D (AVE)   2.1885 D ==
==rms of dipole :  0.738E-05 D Dipole : (MAX)   3.0993 D (AVE)   2.1885 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.0993 D (AVE)   2.1885 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.0993 D (AVE)   2.1885 D ==
== Upol   2.4846 kJ/mol ==
  792  673 0.2999( 0.31 0.30 0.29)   -24.42-1185.05  8.08 -1176.21 0.87078 35'50
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.1096 D (AVE)   2.1886 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.1096 D (AVE)   2.1886 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.1096 D (AVE)   2.1886 D ==
==rms of dipole :  0.725E-05 D Dipole : (MAX)   3.1096 D (AVE)   2.1886 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.1096 D (AVE)   2.1886 D ==
==rms of dipole :  0.374E-06 D Dipole : (MAX)   3.1096 D (AVE)   2.1886 D ==
== Upol   2.4848 kJ/mol ==
  793  673 0.3004( 0.31 0.31 0.29)   -24.43-1185.06  8.09 -1176.22 0.87084 35'51
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.1195 D (AVE)   2.1887 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.1195 D (AVE)   2.1887 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.1195 D (AVE)   2.1887 D ==
==rms of dipole :  0.736E-05 D Dipole : (MAX)   3.1195 D (AVE)   2.1887 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.1195 D (AVE)   2.1887 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.1195 D (AVE)   2.1887 D ==
== Upol   2.4851 kJ/mol ==
  794  673 0.3010( 0.31 0.31 0.29)   -24.43-1185.07  8.09 -1176.22 0.87090 35'51
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.1289 D (AVE)   2.1888 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.1289 D (AVE)   2.1888 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.1289 D (AVE)   2.1888 D ==
==rms of dipole :  0.742E-05 D Dipole : (MAX)   3.1289 D (AVE)   2.1888 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.1289 D (AVE)   2.1888 D ==
==rms of dipole :  0.384E-06 D Dipole : (MAX)   3.1289 D (AVE)   2.1888 D ==
== Upol   2.4852 kJ/mol ==
  795  673 0.3020( 0.30 0.31 0.30)   -24.43-1185.07  8.10 -1176.22 0.87096 35'52
      Msd:   0.432(O)   1.528(H)   0.000(L)   0.000( )   0.000( )    94.0(   94279)
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.1379 D (AVE)   2.1888 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.1379 D (AVE)   2.1888 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.1379 D (AVE)   2.1888 D ==
==rms of dipole :  0.731E-05 D Dipole : (MAX)   3.1379 D (AVE)   2.1888 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.1379 D (AVE)   2.1888 D ==
==rms of dipole :  0.375E-06 D Dipole : (MAX)   3.1379 D (AVE)   2.1888 D ==
== Upol   2.4853 kJ/mol ==
  796  673 0.3031( 0.30 0.31 0.30)   -24.43-1185.08  8.10 -1176.22 0.87102 35'53
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.1463 D (AVE)   2.1889 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.1463 D (AVE)   2.1889 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.1463 D (AVE)   2.1889 D ==
==rms of dipole :  0.739E-05 D Dipole : (MAX)   3.1463 D (AVE)   2.1889 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.1463 D (AVE)   2.1889 D ==
==rms of dipole :  0.382E-06 D Dipole : (MAX)   3.1463 D (AVE)   2.1889 D ==
== Upol   2.4854 kJ/mol ==
  797  673 0.3044( 0.30 0.31 0.30)   -24.43-1185.09  8.11 -1176.23 0.87108 35'53
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.1542 D (AVE)   2.1889 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.1542 D (AVE)   2.1889 D ==
==rms of dipole :  0.418E-04 D Dipole : (MAX)   3.1542 D (AVE)   2.1889 D ==
==rms of dipole :  0.753E-05 D Dipole : (MAX)   3.1542 D (AVE)   2.1889 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.1542 D (AVE)   2.1889 D ==
==rms of dipole :  0.394E-06 D Dipole : (MAX)   3.1542 D (AVE)   2.1889 D ==
== Upol   2.4854 kJ/mol ==
  798  673 0.3058( 0.30 0.31 0.31)   -24.43-1185.10  8.11 -1176.23 0.87115 35'54
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.1616 D (AVE)   2.1889 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.1616 D (AVE)   2.1889 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.1616 D (AVE)   2.1889 D ==
==rms of dipole :  0.720E-05 D Dipole : (MAX)   3.1616 D (AVE)   2.1889 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.1616 D (AVE)   2.1889 D ==
==rms of dipole :  0.370E-06 D Dipole : (MAX)   3.1616 D (AVE)   2.1889 D ==
== Upol   2.4853 kJ/mol ==
  799  673 0.3073( 0.30 0.31 0.31)   -24.43-1185.10  8.11 -1176.23 0.87121 35'54
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.1684 D (AVE)   2.1889 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.1684 D (AVE)   2.1889 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.1684 D (AVE)   2.1889 D ==
==rms of dipole :  0.718E-05 D Dipole : (MAX)   3.1684 D (AVE)   2.1889 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.1684 D (AVE)   2.1889 D ==
==rms of dipole :  0.363E-06 D Dipole : (MAX)   3.1684 D (AVE)   2.1889 D ==
== Upol   2.4852 kJ/mol ==
  800  673 0.3084( 0.30 0.31 0.32)   -24.43-1185.11  8.12 -1176.24 0.87127 35'55
      Msd:   0.437(O)   1.535(H)   0.000(L)   0.000( )   0.000( )    94.0(   94304)
--------------------------------------------------------------------------------
 Avr   673 0.3059( 0.28 0.36 0.28)   -24.05-1185.20  7.86 -1176.21 0.86945
 Std     0 0.0202( 0.05 0.05 0.03)     0.29    0.11  0.12     0.21 0.00086
--------------------------------------------------------------------------------
 Temperatures: O : 651 H : 684
--------------------------------------------------------------------------------
===============  Files were updated  =============  End=  1000  ===============
<<<=====  FIPC water model                                              ====>>>
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.1746 D (AVE)   2.1889 D ==
==rms of dipole :  0.279E-03 D Dipole : (MAX)   3.1746 D (AVE)   2.1889 D ==
==rms of dipole :  0.400E-04 D Dipole : (MAX)   3.1746 D (AVE)   2.1889 D ==
==rms of dipole :  0.712E-05 D Dipole : (MAX)   3.1746 D (AVE)   2.1889 D ==
==rms of dipole :  0.158E-05 D Dipole : (MAX)   3.1746 D (AVE)   2.1889 D ==
==rms of dipole :  0.360E-06 D Dipole : (MAX)   3.1746 D (AVE)   2.1889 D ==
== Upol   2.4850 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  801  673 0.3093( 0.30 0.31 0.32)   -24.43-1185.11  8.12 -1176.24 0.87134 35'56
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.1802 D (AVE)   2.1889 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.1802 D (AVE)   2.1889 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.1802 D (AVE)   2.1889 D ==
==rms of dipole :  0.726E-05 D Dipole : (MAX)   3.1802 D (AVE)   2.1889 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.1802 D (AVE)   2.1889 D ==
==rms of dipole :  0.369E-06 D Dipole : (MAX)   3.1802 D (AVE)   2.1889 D ==
== Upol   2.4848 kJ/mol ==
  802  673 0.3102( 0.30 0.31 0.32)   -24.43-1185.12  8.12 -1176.24 0.87140 35'56
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.1852 D (AVE)   2.1888 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.1852 D (AVE)   2.1888 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.1852 D (AVE)   2.1888 D ==
==rms of dipole :  0.738E-05 D Dipole : (MAX)   3.1852 D (AVE)   2.1888 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.1852 D (AVE)   2.1888 D ==
==rms of dipole :  0.382E-06 D Dipole : (MAX)   3.1852 D (AVE)   2.1888 D ==
== Upol   2.4845 kJ/mol ==
  803  672 0.3107( 0.30 0.31 0.32)   -24.43-1185.12  8.12 -1176.24 0.87147 35'57
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.1896 D (AVE)   2.1887 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.1896 D (AVE)   2.1887 D ==
==rms of dipole :  0.420E-04 D Dipole : (MAX)   3.1896 D (AVE)   2.1887 D ==
==rms of dipole :  0.748E-05 D Dipole : (MAX)   3.1896 D (AVE)   2.1887 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.1896 D (AVE)   2.1887 D ==
==rms of dipole :  0.392E-06 D Dipole : (MAX)   3.1896 D (AVE)   2.1887 D ==
== Upol   2.4841 kJ/mol ==
  804  672 0.3111( 0.30 0.31 0.33)   -24.42-1185.12  8.12 -1176.24 0.87154 35'57
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.1932 D (AVE)   2.1887 D ==
==rms of dipole :  0.300E-03 D Dipole : (MAX)   3.1932 D (AVE)   2.1887 D ==
==rms of dipole :  0.434E-04 D Dipole : (MAX)   3.1932 D (AVE)   2.1887 D ==
==rms of dipole :  0.784E-05 D Dipole : (MAX)   3.1932 D (AVE)   2.1887 D ==
==rms of dipole :  0.175E-05 D Dipole : (MAX)   3.1932 D (AVE)   2.1887 D ==
==rms of dipole :  0.407E-06 D Dipole : (MAX)   3.1932 D (AVE)   2.1887 D ==
== Upol   2.4837 kJ/mol ==
  805  672 0.3110( 0.30 0.31 0.33)   -24.42-1185.12  8.12 -1176.24 0.87160 35'58
      Msd:   0.441(O)   1.542(H)   0.000(L)   0.000( )   0.000( )    94.0(   94304)
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.1962 D (AVE)   2.1886 D ==
==rms of dipole :  0.297E-03 D Dipole : (MAX)   3.1962 D (AVE)   2.1886 D ==
==rms of dipole :  0.428E-04 D Dipole : (MAX)   3.1962 D (AVE)   2.1886 D ==
==rms of dipole :  0.773E-05 D Dipole : (MAX)   3.1962 D (AVE)   2.1886 D ==
==rms of dipole :  0.173E-05 D Dipole : (MAX)   3.1962 D (AVE)   2.1886 D ==
==rms of dipole :  0.400E-06 D Dipole : (MAX)   3.1962 D (AVE)   2.1886 D ==
== Upol   2.4832 kJ/mol ==
  806  672 0.3104( 0.30 0.31 0.33)   -24.42-1185.12  8.12 -1176.24 0.87165 35'58
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.1985 D (AVE)   2.1885 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.1985 D (AVE)   2.1885 D ==
==rms of dipole :  0.421E-04 D Dipole : (MAX)   3.1985 D (AVE)   2.1885 D ==
==rms of dipole :  0.748E-05 D Dipole : (MAX)   3.1985 D (AVE)   2.1885 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.1985 D (AVE)   2.1885 D ==
==rms of dipole :  0.382E-06 D Dipole : (MAX)   3.1985 D (AVE)   2.1885 D ==
== Upol   2.4827 kJ/mol ==
  807  672 0.3093( 0.30 0.31 0.32)   -24.42-1185.12  8.12 -1176.24 0.87170 35'59
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.2001 D (AVE)   2.1884 D ==
==rms of dipole :  0.295E-03 D Dipole : (MAX)   3.2001 D (AVE)   2.1884 D ==
==rms of dipole :  0.423E-04 D Dipole : (MAX)   3.2001 D (AVE)   2.1884 D ==
==rms of dipole :  0.763E-05 D Dipole : (MAX)   3.2001 D (AVE)   2.1884 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.2001 D (AVE)   2.1884 D ==
==rms of dipole :  0.396E-06 D Dipole : (MAX)   3.2001 D (AVE)   2.1884 D ==
== Upol   2.4820 kJ/mol ==
  808  672 0.3077( 0.30 0.31 0.32)   -24.41-1185.11  8.12 -1176.23 0.87175 36' 0
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.2012 D (AVE)   2.1882 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.2012 D (AVE)   2.1882 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.2012 D (AVE)   2.1882 D ==
==rms of dipole :  0.731E-05 D Dipole : (MAX)   3.2012 D (AVE)   2.1882 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.2012 D (AVE)   2.1882 D ==
==rms of dipole :  0.383E-06 D Dipole : (MAX)   3.2012 D (AVE)   2.1882 D ==
== Upol   2.4813 kJ/mol ==
  809  672 0.3058( 0.29 0.31 0.32)   -24.41-1185.11  8.12 -1176.23 0.87179 36' 0
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.2047 D (AVE)   2.1881 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.2047 D (AVE)   2.1881 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.2047 D (AVE)   2.1881 D ==
==rms of dipole :  0.744E-05 D Dipole : (MAX)   3.2047 D (AVE)   2.1881 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.2047 D (AVE)   2.1881 D ==
==rms of dipole :  0.397E-06 D Dipole : (MAX)   3.2047 D (AVE)   2.1881 D ==
== Upol   2.4805 kJ/mol ==
  810  672 0.3035( 0.29 0.30 0.31)   -24.41-1185.10  8.12 -1176.22 0.87182 36' 1
      Msd:   0.445(O)   1.550(H)   0.000(L)   0.000( )   0.000( )    94.0(   94119)
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.2076 D (AVE)   2.1879 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.2076 D (AVE)   2.1879 D ==
==rms of dipole :  0.419E-04 D Dipole : (MAX)   3.2076 D (AVE)   2.1879 D ==
==rms of dipole :  0.763E-05 D Dipole : (MAX)   3.2076 D (AVE)   2.1879 D ==
==rms of dipole :  0.175E-05 D Dipole : (MAX)   3.2076 D (AVE)   2.1879 D ==
==rms of dipole :  0.412E-06 D Dipole : (MAX)   3.2076 D (AVE)   2.1879 D ==
== Upol   2.4796 kJ/mol ==
  811  672 0.3013( 0.29 0.30 0.31)   -24.40-1185.10  8.11 -1176.22 0.87186 36' 1
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.2099 D (AVE)   2.1878 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.2099 D (AVE)   2.1878 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.2099 D (AVE)   2.1878 D ==
==rms of dipole :  0.759E-05 D Dipole : (MAX)   3.2099 D (AVE)   2.1878 D ==
==rms of dipole :  0.172E-05 D Dipole : (MAX)   3.2099 D (AVE)   2.1878 D ==
==rms of dipole :  0.402E-06 D Dipole : (MAX)   3.2099 D (AVE)   2.1878 D ==
== Upol   2.4787 kJ/mol ==
  812  672 0.2994( 0.29 0.30 0.31)   -24.40-1185.09  8.11 -1176.21 0.87189 36' 2
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.2115 D (AVE)   2.1876 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.2115 D (AVE)   2.1876 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.2115 D (AVE)   2.1876 D ==
==rms of dipole :  0.760E-05 D Dipole : (MAX)   3.2115 D (AVE)   2.1876 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.2115 D (AVE)   2.1876 D ==
==rms of dipole :  0.398E-06 D Dipole : (MAX)   3.2115 D (AVE)   2.1876 D ==
== Upol   2.4777 kJ/mol ==
  813  672 0.2977( 0.29 0.30 0.31)   -24.39-1185.09  8.11 -1176.21 0.87192 36' 3
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.2124 D (AVE)   2.1874 D ==
==rms of dipole :  0.448E-03 D Dipole : (MAX)   3.2124 D (AVE)   2.1874 D ==
==rms of dipole :  0.622E-04 D Dipole : (MAX)   3.2124 D (AVE)   2.1874 D ==
==rms of dipole :  0.120E-04 D Dipole : (MAX)   3.2124 D (AVE)   2.1874 D ==
==rms of dipole :  0.269E-05 D Dipole : (MAX)   3.2124 D (AVE)   2.1874 D ==
==rms of dipole :  0.639E-06 D Dipole : (MAX)   3.2124 D (AVE)   2.1874 D ==
== Upol   2.4767 kJ/mol ==
  814  672 0.2960( 0.28 0.30 0.31)   -24.39-1185.08  8.10 -1176.20 0.87194 36' 3
==rms of dipole :  0.823E-01 D Dipole : (MAX)   3.2128 D (AVE)   2.1872 D ==
==rms of dipole :  0.105E-02 D Dipole : (MAX)   3.2127 D (AVE)   2.1872 D ==
==rms of dipole :  0.149E-03 D Dipole : (MAX)   3.2127 D (AVE)   2.1872 D ==
==rms of dipole :  0.302E-04 D Dipole : (MAX)   3.2127 D (AVE)   2.1872 D ==
==rms of dipole :  0.678E-05 D Dipole : (MAX)   3.2127 D (AVE)   2.1872 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.2127 D (AVE)   2.1872 D ==
==rms of dipole :  0.413E-06 D Dipole : (MAX)   3.2127 D (AVE)   2.1872 D ==
== Upol   2.4755 kJ/mol ==
  815  672 0.2943( 0.28 0.30 0.30)   -24.38-1185.07  8.10 -1176.19 0.87196 36' 4
      Msd:   0.450(O)   1.557(H)   0.000(L)   0.000( )   0.000( )    94.0(   93904)
==rms of dipole :  0.823E-01 D Dipole : (MAX)   3.2123 D (AVE)   2.1870 D ==
==rms of dipole :  0.105E-02 D Dipole : (MAX)   3.2124 D (AVE)   2.1870 D ==
==rms of dipole :  0.149E-03 D Dipole : (MAX)   3.2124 D (AVE)   2.1870 D ==
==rms of dipole :  0.302E-04 D Dipole : (MAX)   3.2124 D (AVE)   2.1870 D ==
==rms of dipole :  0.678E-05 D Dipole : (MAX)   3.2124 D (AVE)   2.1870 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.2124 D (AVE)   2.1870 D ==
==rms of dipole :  0.412E-06 D Dipole : (MAX)   3.2124 D (AVE)   2.1870 D ==
== Upol   2.4744 kJ/mol ==
  816  672 0.2924( 0.28 0.30 0.30)   -24.38-1185.06  8.09 -1176.18 0.87198 36' 5
==rms of dipole :  0.822E-01 D Dipole : (MAX)   3.2114 D (AVE)   2.1867 D ==
==rms of dipole :  0.443E-03 D Dipole : (MAX)   3.2113 D (AVE)   2.1867 D ==
==rms of dipole :  0.629E-04 D Dipole : (MAX)   3.2113 D (AVE)   2.1867 D ==
==rms of dipole :  0.122E-04 D Dipole : (MAX)   3.2113 D (AVE)   2.1867 D ==
==rms of dipole :  0.275E-05 D Dipole : (MAX)   3.2113 D (AVE)   2.1867 D ==
==rms of dipole :  0.662E-06 D Dipole : (MAX)   3.2113 D (AVE)   2.1867 D ==
== Upol   2.4731 kJ/mol ==
  817  672 0.2903( 0.27 0.30 0.30)   -24.37-1185.05  8.08 -1176.18 0.87200 36' 5
==rms of dipole :  0.822E-01 D Dipole : (MAX)   3.2096 D (AVE)   2.1865 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.2096 D (AVE)   2.1865 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.2096 D (AVE)   2.1865 D ==
==rms of dipole :  0.737E-05 D Dipole : (MAX)   3.2096 D (AVE)   2.1865 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.2096 D (AVE)   2.1865 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.2096 D (AVE)   2.1865 D ==
== Upol   2.4718 kJ/mol ==
  818  672 0.2885( 0.27 0.29 0.30)   -24.36-1185.05  8.08 -1176.17 0.87202 36' 6
==rms of dipole :  0.821E-01 D Dipole : (MAX)   3.2073 D (AVE)   2.1862 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.2073 D (AVE)   2.1862 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.2073 D (AVE)   2.1862 D ==
==rms of dipole :  0.748E-05 D Dipole : (MAX)   3.2073 D (AVE)   2.1862 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.2073 D (AVE)   2.1862 D ==
==rms of dipole :  0.398E-06 D Dipole : (MAX)   3.2073 D (AVE)   2.1862 D ==
== Upol   2.4705 kJ/mol ==
  819  672 0.2876( 0.27 0.29 0.31)   -24.36-1185.04  8.07 -1176.16 0.87204 36' 6
==rms of dipole :  0.821E-01 D Dipole : (MAX)   3.2042 D (AVE)   2.1859 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.2042 D (AVE)   2.1859 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.2042 D (AVE)   2.1859 D ==
==rms of dipole :  0.741E-05 D Dipole : (MAX)   3.2042 D (AVE)   2.1859 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.2042 D (AVE)   2.1859 D ==
==rms of dipole :  0.383E-06 D Dipole : (MAX)   3.2042 D (AVE)   2.1859 D ==
== Upol   2.4691 kJ/mol ==
  820  672 0.2873( 0.27 0.29 0.31)   -24.35-1185.03  8.06 -1176.15 0.87205 36' 7
      Msd:   0.454(O)   1.564(H)   0.000(L)   0.000( )   0.000( )    94.0(   94001)
==rms of dipole :  0.820E-01 D Dipole : (MAX)   3.2005 D (AVE)   2.1856 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.2005 D (AVE)   2.1856 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.2005 D (AVE)   2.1856 D ==
==rms of dipole :  0.732E-05 D Dipole : (MAX)   3.2005 D (AVE)   2.1856 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.2005 D (AVE)   2.1856 D ==
==rms of dipole :  0.376E-06 D Dipole : (MAX)   3.2005 D (AVE)   2.1856 D ==
== Upol   2.4677 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  821  672 0.2878( 0.27 0.29 0.31)   -24.34-1185.03  8.05 -1176.15 0.87207 36' 7
==rms of dipole :  0.820E-01 D Dipole : (MAX)   3.1961 D (AVE)   2.1853 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.1961 D (AVE)   2.1853 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.1961 D (AVE)   2.1853 D ==
==rms of dipole :  0.752E-05 D Dipole : (MAX)   3.1961 D (AVE)   2.1853 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.1961 D (AVE)   2.1853 D ==
==rms of dipole :  0.395E-06 D Dipole : (MAX)   3.1961 D (AVE)   2.1853 D ==
== Upol   2.4663 kJ/mol ==
  822  672 0.2889( 0.27 0.29 0.32)   -24.33-1185.02  8.04 -1176.14 0.87209 36' 8
==rms of dipole :  0.820E-01 D Dipole : (MAX)   3.1910 D (AVE)   2.1849 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.1910 D (AVE)   2.1849 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.1910 D (AVE)   2.1849 D ==
==rms of dipole :  0.751E-05 D Dipole : (MAX)   3.1910 D (AVE)   2.1849 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.1910 D (AVE)   2.1849 D ==
==rms of dipole :  0.398E-06 D Dipole : (MAX)   3.1910 D (AVE)   2.1849 D ==
== Upol   2.4648 kJ/mol ==
  823  672 0.2904( 0.27 0.29 0.32)   -24.33-1185.01  8.03 -1176.13 0.87211 36' 9
==rms of dipole :  0.820E-01 D Dipole : (MAX)   3.1853 D (AVE)   2.1846 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.1853 D (AVE)   2.1846 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.1853 D (AVE)   2.1846 D ==
==rms of dipole :  0.739E-05 D Dipole : (MAX)   3.1853 D (AVE)   2.1846 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.1853 D (AVE)   2.1846 D ==
==rms of dipole :  0.397E-06 D Dipole : (MAX)   3.1853 D (AVE)   2.1846 D ==
== Upol   2.4633 kJ/mol ==
  824  672 0.2920( 0.27 0.28 0.32)   -24.32-1185.01  8.02 -1176.13 0.87213 36' 9
==rms of dipole :  0.820E-01 D Dipole : (MAX)   3.1788 D (AVE)   2.1842 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.1788 D (AVE)   2.1842 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.1788 D (AVE)   2.1842 D ==
==rms of dipole :  0.733E-05 D Dipole : (MAX)   3.1788 D (AVE)   2.1842 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.1788 D (AVE)   2.1842 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.1788 D (AVE)   2.1842 D ==
== Upol   2.4618 kJ/mol ==
  825  672 0.2932( 0.27 0.28 0.33)   -24.31-1185.00  8.01 -1176.13 0.87214 36'10
      Msd:   0.459(O)   1.571(H)   0.000(L)   0.000( )   0.000( )    94.0(   94063)
==rms of dipole :  0.819E-01 D Dipole : (MAX)   3.1717 D (AVE)   2.1838 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.1717 D (AVE)   2.1838 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.1717 D (AVE)   2.1838 D ==
==rms of dipole :  0.748E-05 D Dipole : (MAX)   3.1717 D (AVE)   2.1838 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.1717 D (AVE)   2.1838 D ==
==rms of dipole :  0.393E-06 D Dipole : (MAX)   3.1717 D (AVE)   2.1838 D ==
== Upol   2.4602 kJ/mol ==
  826  672 0.2945( 0.27 0.28 0.33)   -24.30-1185.00  8.00 -1176.12 0.87217 36'10
==rms of dipole :  0.820E-01 D Dipole : (MAX)   3.1638 D (AVE)   2.1834 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1638 D (AVE)   2.1834 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.1638 D (AVE)   2.1834 D ==
==rms of dipole :  0.749E-05 D Dipole : (MAX)   3.1638 D (AVE)   2.1834 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.1638 D (AVE)   2.1834 D ==
==rms of dipole :  0.390E-06 D Dipole : (MAX)   3.1638 D (AVE)   2.1834 D ==
== Upol   2.4586 kJ/mol ==
  827  672 0.2957( 0.27 0.29 0.33)   -24.29-1185.00  7.99 -1176.12 0.87219 36'11
==rms of dipole :  0.820E-01 D Dipole : (MAX)   3.1553 D (AVE)   2.1830 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1553 D (AVE)   2.1830 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.1553 D (AVE)   2.1830 D ==
==rms of dipole :  0.746E-05 D Dipole : (MAX)   3.1553 D (AVE)   2.1830 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.1553 D (AVE)   2.1830 D ==
==rms of dipole :  0.384E-06 D Dipole : (MAX)   3.1553 D (AVE)   2.1830 D ==
== Upol   2.4570 kJ/mol ==
  828  672 0.2970( 0.27 0.29 0.33)   -24.29-1184.99  7.98 -1176.12 0.87222 36'12
==rms of dipole :  0.820E-01 D Dipole : (MAX)   3.1461 D (AVE)   2.1826 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.1461 D (AVE)   2.1826 D ==
==rms of dipole :  0.407E-04 D Dipole : (MAX)   3.1461 D (AVE)   2.1826 D ==
==rms of dipole :  0.729E-05 D Dipole : (MAX)   3.1461 D (AVE)   2.1826 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.1461 D (AVE)   2.1826 D ==
==rms of dipole :  0.375E-06 D Dipole : (MAX)   3.1461 D (AVE)   2.1826 D ==
== Upol   2.4554 kJ/mol ==
  829  672 0.2984( 0.27 0.29 0.33)   -24.28-1184.99  7.97 -1176.12 0.87225 36'12
==rms of dipole :  0.821E-01 D Dipole : (MAX)   3.1361 D (AVE)   2.1822 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.1361 D (AVE)   2.1822 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.1361 D (AVE)   2.1822 D ==
==rms of dipole :  0.730E-05 D Dipole : (MAX)   3.1361 D (AVE)   2.1822 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.1361 D (AVE)   2.1822 D ==
==rms of dipole :  0.380E-06 D Dipole : (MAX)   3.1361 D (AVE)   2.1822 D ==
== Upol   2.4537 kJ/mol ==
  830  673 0.3000( 0.27 0.29 0.33)   -24.27-1184.99  7.96 -1176.11 0.87228 36'13
      Msd:   0.463(O)   1.578(H)   0.000(L)   0.000( )   0.000( )    94.0(   93968)
==rms of dipole :  0.821E-01 D Dipole : (MAX)   3.1255 D (AVE)   2.1817 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.1255 D (AVE)   2.1817 D ==
==rms of dipole :  0.407E-04 D Dipole : (MAX)   3.1255 D (AVE)   2.1817 D ==
==rms of dipole :  0.735E-05 D Dipole : (MAX)   3.1255 D (AVE)   2.1817 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.1255 D (AVE)   2.1817 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.1255 D (AVE)   2.1817 D ==
== Upol   2.4521 kJ/mol ==
  831  673 0.3011( 0.27 0.29 0.34)   -24.26-1184.99  7.95 -1176.11 0.87231 36'13
==rms of dipole :  0.821E-01 D Dipole : (MAX)   3.1141 D (AVE)   2.1813 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.1141 D (AVE)   2.1813 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.1141 D (AVE)   2.1813 D ==
==rms of dipole :  0.747E-05 D Dipole : (MAX)   3.1141 D (AVE)   2.1813 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.1141 D (AVE)   2.1813 D ==
==rms of dipole :  0.400E-06 D Dipole : (MAX)   3.1141 D (AVE)   2.1813 D ==
== Upol   2.4504 kJ/mol ==
  832  673 0.3018( 0.27 0.30 0.34)   -24.25-1184.98  7.94 -1176.11 0.87235 36'14
==rms of dipole :  0.822E-01 D Dipole : (MAX)   3.1021 D (AVE)   2.1808 D ==
==rms of dipole :  0.295E-03 D Dipole : (MAX)   3.1021 D (AVE)   2.1808 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.1021 D (AVE)   2.1808 D ==
==rms of dipole :  0.756E-05 D Dipole : (MAX)   3.1021 D (AVE)   2.1808 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.1021 D (AVE)   2.1808 D ==
==rms of dipole :  0.398E-06 D Dipole : (MAX)   3.1021 D (AVE)   2.1808 D ==
== Upol   2.4488 kJ/mol ==
  833  673 0.3018( 0.27 0.29 0.34)   -24.24-1184.98  7.93 -1176.11 0.87238 36'14
==rms of dipole :  0.822E-01 D Dipole : (MAX)   3.0893 D (AVE)   2.1803 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.0893 D (AVE)   2.1803 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.0893 D (AVE)   2.1803 D ==
==rms of dipole :  0.747E-05 D Dipole : (MAX)   3.0893 D (AVE)   2.1803 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.0893 D (AVE)   2.1803 D ==
==rms of dipole :  0.397E-06 D Dipole : (MAX)   3.0893 D (AVE)   2.1803 D ==
== Upol   2.4471 kJ/mol ==
  834  673 0.3011( 0.27 0.29 0.34)   -24.23-1184.98  7.92 -1176.11 0.87242 36'15
==rms of dipole :  0.823E-01 D Dipole : (MAX)   3.0759 D (AVE)   2.1798 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0758 D (AVE)   2.1798 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.0758 D (AVE)   2.1798 D ==
==rms of dipole :  0.756E-05 D Dipole : (MAX)   3.0758 D (AVE)   2.1798 D ==
==rms of dipole :  0.172E-05 D Dipole : (MAX)   3.0758 D (AVE)   2.1798 D ==
==rms of dipole :  0.407E-06 D Dipole : (MAX)   3.0758 D (AVE)   2.1798 D ==
== Upol   2.4454 kJ/mol ==
  835  673 0.2999( 0.27 0.29 0.34)   -24.22-1184.98  7.91 -1176.11 0.87245 36'16
      Msd:   0.467(O)   1.585(H)   0.000(L)   0.000( )   0.000( )    94.0(   93999)
==rms of dipole :  0.823E-01 D Dipole : (MAX)   3.0617 D (AVE)   2.1793 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.0617 D (AVE)   2.1793 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.0617 D (AVE)   2.1793 D ==
==rms of dipole :  0.717E-05 D Dipole : (MAX)   3.0617 D (AVE)   2.1793 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.0617 D (AVE)   2.1793 D ==
==rms of dipole :  0.377E-06 D Dipole : (MAX)   3.0617 D (AVE)   2.1793 D ==
== Upol   2.4437 kJ/mol ==
  836  673 0.2985( 0.27 0.28 0.34)   -24.21-1184.98  7.90 -1176.11 0.87248 36'16
==rms of dipole :  0.823E-01 D Dipole : (MAX)   3.0469 D (AVE)   2.1788 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.0469 D (AVE)   2.1788 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.0469 D (AVE)   2.1788 D ==
==rms of dipole :  0.730E-05 D Dipole : (MAX)   3.0469 D (AVE)   2.1788 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.0469 D (AVE)   2.1788 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.0469 D (AVE)   2.1788 D ==
== Upol   2.4420 kJ/mol ==
  837  673 0.2976( 0.27 0.28 0.34)   -24.20-1184.98  7.88 -1176.11 0.87252 36'17
==rms of dipole :  0.823E-01 D Dipole : (MAX)   3.0380 D (AVE)   2.1783 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.0380 D (AVE)   2.1782 D ==
==rms of dipole :  0.431E-04 D Dipole : (MAX)   3.0380 D (AVE)   2.1782 D ==
==rms of dipole :  0.790E-05 D Dipole : (MAX)   3.0380 D (AVE)   2.1782 D ==
==rms of dipole :  0.178E-05 D Dipole : (MAX)   3.0380 D (AVE)   2.1782 D ==
==rms of dipole :  0.413E-06 D Dipole : (MAX)   3.0380 D (AVE)   2.1782 D ==
== Upol   2.4402 kJ/mol ==
  838  673 0.2974( 0.27 0.28 0.34)   -24.19-1184.98  7.87 -1176.11 0.87255 36'17
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.0512 D (AVE)   2.1777 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.0512 D (AVE)   2.1777 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.0512 D (AVE)   2.1777 D ==
==rms of dipole :  0.745E-05 D Dipole : (MAX)   3.0512 D (AVE)   2.1777 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.0512 D (AVE)   2.1777 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.0512 D (AVE)   2.1777 D ==
== Upol   2.4385 kJ/mol ==
  839  673 0.2983( 0.28 0.28 0.34)   -24.18-1184.99  7.86 -1176.11 0.87258 36'18
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.0638 D (AVE)   2.1772 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.0638 D (AVE)   2.1772 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.0638 D (AVE)   2.1772 D ==
==rms of dipole :  0.752E-05 D Dipole : (MAX)   3.0638 D (AVE)   2.1772 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.0638 D (AVE)   2.1772 D ==
==rms of dipole :  0.399E-06 D Dipole : (MAX)   3.0638 D (AVE)   2.1772 D ==
== Upol   2.4368 kJ/mol ==
  840  673 0.3000( 0.28 0.28 0.34)   -24.17-1184.99  7.85 -1176.12 0.87262 36'19
      Msd:   0.472(O)   1.592(H)   0.000(L)   0.000( )   0.000( )    94.0(   94041)
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.0759 D (AVE)   2.1766 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.0759 D (AVE)   2.1766 D ==
==rms of dipole :  0.422E-04 D Dipole : (MAX)   3.0759 D (AVE)   2.1766 D ==
==rms of dipole :  0.774E-05 D Dipole : (MAX)   3.0759 D (AVE)   2.1766 D ==
==rms of dipole :  0.176E-05 D Dipole : (MAX)   3.0759 D (AVE)   2.1766 D ==
==rms of dipole :  0.413E-06 D Dipole : (MAX)   3.0759 D (AVE)   2.1766 D ==
== Upol   2.4350 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  841  673 0.3027( 0.29 0.28 0.34)   -24.16-1185.00  7.84 -1176.12 0.87265 36'19
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.0874 D (AVE)   2.1761 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.0874 D (AVE)   2.1761 D ==
==rms of dipole :  0.422E-04 D Dipole : (MAX)   3.0874 D (AVE)   2.1761 D ==
==rms of dipole :  0.775E-05 D Dipole : (MAX)   3.0874 D (AVE)   2.1761 D ==
==rms of dipole :  0.179E-05 D Dipole : (MAX)   3.0874 D (AVE)   2.1761 D ==
==rms of dipole :  0.420E-06 D Dipole : (MAX)   3.0874 D (AVE)   2.1761 D ==
== Upol   2.4333 kJ/mol ==
  842  673 0.3066( 0.29 0.29 0.34)   -24.15-1185.00  7.83 -1176.12 0.87269 36'20
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.0985 D (AVE)   2.1755 D ==
==rms of dipole :  0.300E-03 D Dipole : (MAX)   3.0985 D (AVE)   2.1755 D ==
==rms of dipole :  0.439E-04 D Dipole : (MAX)   3.0985 D (AVE)   2.1755 D ==
==rms of dipole :  0.812E-05 D Dipole : (MAX)   3.0985 D (AVE)   2.1755 D ==
==rms of dipole :  0.187E-05 D Dipole : (MAX)   3.0985 D (AVE)   2.1755 D ==
==rms of dipole :  0.441E-06 D Dipole : (MAX)   3.0985 D (AVE)   2.1755 D ==
== Upol   2.4315 kJ/mol ==
  843  673 0.3110( 0.30 0.29 0.34)   -24.14-1185.01  7.83 -1176.13 0.87272 36'20
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.1090 D (AVE)   2.1749 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.1090 D (AVE)   2.1749 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.1090 D (AVE)   2.1749 D ==
==rms of dipole :  0.762E-05 D Dipole : (MAX)   3.1090 D (AVE)   2.1749 D ==
==rms of dipole :  0.173E-05 D Dipole : (MAX)   3.1090 D (AVE)   2.1749 D ==
==rms of dipole :  0.406E-06 D Dipole : (MAX)   3.1090 D (AVE)   2.1749 D ==
== Upol   2.4298 kJ/mol ==
  844  673 0.3158( 0.31 0.30 0.34)   -24.13-1185.02  7.82 -1176.14 0.87275 36'21
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1189 D (AVE)   2.1743 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1189 D (AVE)   2.1743 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.1189 D (AVE)   2.1743 D ==
==rms of dipole :  0.746E-05 D Dipole : (MAX)   3.1189 D (AVE)   2.1743 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.1189 D (AVE)   2.1743 D ==
==rms of dipole :  0.393E-06 D Dipole : (MAX)   3.1189 D (AVE)   2.1743 D ==
== Upol   2.4280 kJ/mol ==
  845  673 0.3207( 0.31 0.30 0.35)   -24.12-1185.03  7.81 -1176.14 0.87277 36'21
      Msd:   0.476(O)   1.598(H)   0.000(L)   0.000( )   0.000( )    94.0(   94114)
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1283 D (AVE)   2.1738 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.1283 D (AVE)   2.1738 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.1283 D (AVE)   2.1738 D ==
==rms of dipole :  0.732E-05 D Dipole : (MAX)   3.1283 D (AVE)   2.1738 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.1283 D (AVE)   2.1738 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.1283 D (AVE)   2.1738 D ==
== Upol   2.4262 kJ/mol ==
  846  673 0.3255( 0.32 0.31 0.35)   -24.11-1185.04  7.80 -1176.15 0.87279 36'22
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1372 D (AVE)   2.1732 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.1372 D (AVE)   2.1732 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.1372 D (AVE)   2.1732 D ==
==rms of dipole :  0.725E-05 D Dipole : (MAX)   3.1372 D (AVE)   2.1732 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.1372 D (AVE)   2.1732 D ==
==rms of dipole :  0.380E-06 D Dipole : (MAX)   3.1372 D (AVE)   2.1732 D ==
== Upol   2.4244 kJ/mol ==
  847  673 0.3300( 0.32 0.32 0.35)   -24.09-1185.05  7.79 -1176.15 0.87280 36'23
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.1455 D (AVE)   2.1726 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1455 D (AVE)   2.1726 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.1455 D (AVE)   2.1726 D ==
==rms of dipole :  0.740E-05 D Dipole : (MAX)   3.1455 D (AVE)   2.1726 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.1455 D (AVE)   2.1726 D ==
==rms of dipole :  0.382E-06 D Dipole : (MAX)   3.1455 D (AVE)   2.1726 D ==
== Upol   2.4226 kJ/mol ==
  848  673 0.3337( 0.33 0.32 0.35)   -24.08-1185.05  7.79 -1176.16 0.87281 36'23
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.1533 D (AVE)   2.1720 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.1533 D (AVE)   2.1720 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.1533 D (AVE)   2.1720 D ==
==rms of dipole :  0.747E-05 D Dipole : (MAX)   3.1533 D (AVE)   2.1720 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.1533 D (AVE)   2.1720 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.1533 D (AVE)   2.1720 D ==
== Upol   2.4208 kJ/mol ==
  849  673 0.3370( 0.33 0.33 0.35)   -24.07-1185.06  7.78 -1176.16 0.87281 36'24
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.1605 D (AVE)   2.1715 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1605 D (AVE)   2.1715 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.1605 D (AVE)   2.1715 D ==
==rms of dipole :  0.745E-05 D Dipole : (MAX)   3.1605 D (AVE)   2.1715 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.1605 D (AVE)   2.1715 D ==
==rms of dipole :  0.400E-06 D Dipole : (MAX)   3.1605 D (AVE)   2.1715 D ==
== Upol   2.4190 kJ/mol ==
  850  673 0.3393( 0.34 0.33 0.35)   -24.06-1185.07  7.77 -1176.17 0.87281 36'24
      Msd:   0.481(O)   1.605(H)   0.000(L)   0.000( )   0.000( )    94.0(   94396)
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.1672 D (AVE)   2.1709 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.1672 D (AVE)   2.1709 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.1672 D (AVE)   2.1709 D ==
==rms of dipole :  0.744E-05 D Dipole : (MAX)   3.1672 D (AVE)   2.1709 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.1672 D (AVE)   2.1709 D ==
==rms of dipole :  0.397E-06 D Dipole : (MAX)   3.1672 D (AVE)   2.1709 D ==
== Upol   2.4172 kJ/mol ==
  851  673 0.3410( 0.34 0.33 0.35)   -24.05-1185.07  7.76 -1176.17 0.87281 36'25
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.1733 D (AVE)   2.1703 D ==
==rms of dipole :  0.279E-03 D Dipole : (MAX)   3.1733 D (AVE)   2.1703 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.1733 D (AVE)   2.1703 D ==
==rms of dipole :  0.743E-05 D Dipole : (MAX)   3.1733 D (AVE)   2.1703 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.1733 D (AVE)   2.1703 D ==
==rms of dipole :  0.408E-06 D Dipole : (MAX)   3.1733 D (AVE)   2.1703 D ==
== Upol   2.4154 kJ/mol ==
  852  673 0.3422( 0.34 0.34 0.35)   -24.04-1185.08  7.76 -1176.17 0.87281 36'26
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.1788 D (AVE)   2.1697 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.1788 D (AVE)   2.1697 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.1788 D (AVE)   2.1697 D ==
==rms of dipole :  0.745E-05 D Dipole : (MAX)   3.1788 D (AVE)   2.1697 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.1788 D (AVE)   2.1697 D ==
==rms of dipole :  0.401E-06 D Dipole : (MAX)   3.1788 D (AVE)   2.1697 D ==
== Upol   2.4136 kJ/mol ==
  853  673 0.3429( 0.34 0.34 0.35)   -24.03-1185.08  7.75 -1176.17 0.87280 36'26
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.1838 D (AVE)   2.1692 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.1838 D (AVE)   2.1692 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.1838 D (AVE)   2.1692 D ==
==rms of dipole :  0.745E-05 D Dipole : (MAX)   3.1838 D (AVE)   2.1692 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.1838 D (AVE)   2.1692 D ==
==rms of dipole :  0.391E-06 D Dipole : (MAX)   3.1838 D (AVE)   2.1692 D ==
== Upol   2.4119 kJ/mol ==
  854  673 0.3433( 0.34 0.34 0.35)   -24.02-1185.09  7.75 -1176.17 0.87279 36'27
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.1882 D (AVE)   2.1686 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.1882 D (AVE)   2.1686 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.1882 D (AVE)   2.1686 D ==
==rms of dipole :  0.743E-05 D Dipole : (MAX)   3.1882 D (AVE)   2.1686 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.1882 D (AVE)   2.1686 D ==
==rms of dipole :  0.395E-06 D Dipole : (MAX)   3.1882 D (AVE)   2.1686 D ==
== Upol   2.4102 kJ/mol ==
  855  672 0.3434( 0.34 0.35 0.35)   -24.00-1185.09  7.74 -1176.17 0.87279 36'27
      Msd:   0.485(O)   1.612(H)   0.000(L)   0.000( )   0.000( )    94.0(   94459)
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.1921 D (AVE)   2.1681 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1921 D (AVE)   2.1681 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.1921 D (AVE)   2.1681 D ==
==rms of dipole :  0.744E-05 D Dipole : (MAX)   3.1921 D (AVE)   2.1681 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.1921 D (AVE)   2.1681 D ==
==rms of dipole :  0.394E-06 D Dipole : (MAX)   3.1921 D (AVE)   2.1681 D ==
== Upol   2.4085 kJ/mol ==
  856  672 0.3435( 0.33 0.35 0.35)   -23.99-1185.09  7.74 -1176.17 0.87278 36'28
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.1954 D (AVE)   2.1675 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.1954 D (AVE)   2.1675 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.1954 D (AVE)   2.1675 D ==
==rms of dipole :  0.750E-05 D Dipole : (MAX)   3.1954 D (AVE)   2.1675 D ==
==rms of dipole :  0.172E-05 D Dipole : (MAX)   3.1954 D (AVE)   2.1675 D ==
==rms of dipole :  0.407E-06 D Dipole : (MAX)   3.1954 D (AVE)   2.1675 D ==
== Upol   2.4069 kJ/mol ==
  857  672 0.3435( 0.33 0.35 0.35)   -23.98-1185.09  7.74 -1176.16 0.87278 36'29
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.1981 D (AVE)   2.1670 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1981 D (AVE)   2.1670 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.1981 D (AVE)   2.1670 D ==
==rms of dipole :  0.774E-05 D Dipole : (MAX)   3.1981 D (AVE)   2.1670 D ==
==rms of dipole :  0.178E-05 D Dipole : (MAX)   3.1981 D (AVE)   2.1670 D ==
==rms of dipole :  0.429E-06 D Dipole : (MAX)   3.1981 D (AVE)   2.1670 D ==
== Upol   2.4054 kJ/mol ==
  858  672 0.3435( 0.33 0.35 0.35)   -23.97-1185.09  7.73 -1176.16 0.87277 36'29
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.2003 D (AVE)   2.1664 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.2003 D (AVE)   2.1664 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.2003 D (AVE)   2.1664 D ==
==rms of dipole :  0.750E-05 D Dipole : (MAX)   3.2003 D (AVE)   2.1664 D ==
==rms of dipole :  0.172E-05 D Dipole : (MAX)   3.2003 D (AVE)   2.1664 D ==
==rms of dipole :  0.410E-06 D Dipole : (MAX)   3.2003 D (AVE)   2.1664 D ==
== Upol   2.4038 kJ/mol ==
  859  672 0.3435( 0.33 0.35 0.35)   -23.96-1185.09  7.73 -1176.15 0.87277 36'30
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.2019 D (AVE)   2.1659 D ==
==rms of dipole :  0.279E-03 D Dipole : (MAX)   3.2019 D (AVE)   2.1659 D ==
==rms of dipole :  0.400E-04 D Dipole : (MAX)   3.2019 D (AVE)   2.1659 D ==
==rms of dipole :  0.724E-05 D Dipole : (MAX)   3.2019 D (AVE)   2.1659 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.2019 D (AVE)   2.1659 D ==
==rms of dipole :  0.393E-06 D Dipole : (MAX)   3.2019 D (AVE)   2.1659 D ==
== Upol   2.4024 kJ/mol ==
  860  672 0.3430( 0.32 0.36 0.35)   -23.95-1185.09  7.73 -1176.15 0.87276 36'30
      Msd:   0.490(O)   1.618(H)   0.000(L)   0.000( )   0.000( )    94.0(   94535)
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.2029 D (AVE)   2.1654 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.2029 D (AVE)   2.1654 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.2029 D (AVE)   2.1654 D ==
==rms of dipole :  0.723E-05 D Dipole : (MAX)   3.2029 D (AVE)   2.1654 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.2029 D (AVE)   2.1654 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.2029 D (AVE)   2.1654 D ==
== Upol   2.4009 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  861  672 0.3424( 0.32 0.36 0.35)   -23.94-1185.09  7.73 -1176.14 0.87276 36'31
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.2034 D (AVE)   2.1648 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.2034 D (AVE)   2.1648 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.2034 D (AVE)   2.1648 D ==
==rms of dipole :  0.726E-05 D Dipole : (MAX)   3.2034 D (AVE)   2.1648 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.2034 D (AVE)   2.1648 D ==
==rms of dipole :  0.368E-06 D Dipole : (MAX)   3.2034 D (AVE)   2.1648 D ==
== Upol   2.3996 kJ/mol ==
  862  672 0.3416( 0.31 0.36 0.35)   -23.93-1185.09  7.73 -1176.13 0.87276 36'31
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.2033 D (AVE)   2.1643 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.2033 D (AVE)   2.1643 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.2033 D (AVE)   2.1643 D ==
==rms of dipole :  0.735E-05 D Dipole : (MAX)   3.2033 D (AVE)   2.1643 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.2033 D (AVE)   2.1643 D ==
==rms of dipole :  0.384E-06 D Dipole : (MAX)   3.2033 D (AVE)   2.1643 D ==
== Upol   2.3982 kJ/mol ==
  863  672 0.3409( 0.31 0.36 0.35)   -23.92-1185.09  7.73 -1176.12 0.87276 36'32
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.2027 D (AVE)   2.1638 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.2027 D (AVE)   2.1638 D ==
==rms of dipole :  0.405E-04 D Dipole : (MAX)   3.2027 D (AVE)   2.1638 D ==
==rms of dipole :  0.731E-05 D Dipole : (MAX)   3.2027 D (AVE)   2.1638 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.2027 D (AVE)   2.1638 D ==
==rms of dipole :  0.386E-06 D Dipole : (MAX)   3.2027 D (AVE)   2.1638 D ==
== Upol   2.3970 kJ/mol ==
  864  672 0.3404( 0.31 0.36 0.35)   -23.91-1185.08  7.73 -1176.11 0.87276 36'33
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.2015 D (AVE)   2.1633 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.2015 D (AVE)   2.1633 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.2015 D (AVE)   2.1633 D ==
==rms of dipole :  0.717E-05 D Dipole : (MAX)   3.2015 D (AVE)   2.1633 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.2015 D (AVE)   2.1633 D ==
==rms of dipole :  0.372E-06 D Dipole : (MAX)   3.2015 D (AVE)   2.1633 D ==
== Upol   2.3957 kJ/mol ==
  865  672 0.3409( 0.31 0.36 0.35)   -23.90-1185.08  7.73 -1176.10 0.87276 36'33
      Msd:   0.494(O)   1.625(H)   0.000(L)   0.000( )   0.000( )    94.0(   94394)
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1998 D (AVE)   2.1628 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.1998 D (AVE)   2.1628 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.1998 D (AVE)   2.1628 D ==
==rms of dipole :  0.722E-05 D Dipole : (MAX)   3.1998 D (AVE)   2.1628 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.1998 D (AVE)   2.1628 D ==
==rms of dipole :  0.375E-06 D Dipole : (MAX)   3.1998 D (AVE)   2.1628 D ==
== Upol   2.3945 kJ/mol ==
  866  672 0.3425( 0.31 0.37 0.35)   -23.89-1185.08  7.73 -1176.08 0.87276 36'34
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1975 D (AVE)   2.1623 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.1975 D (AVE)   2.1623 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.1975 D (AVE)   2.1623 D ==
==rms of dipole :  0.731E-05 D Dipole : (MAX)   3.1975 D (AVE)   2.1623 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.1975 D (AVE)   2.1623 D ==
==rms of dipole :  0.374E-06 D Dipole : (MAX)   3.1975 D (AVE)   2.1623 D ==
== Upol   2.3934 kJ/mol ==
  867  672 0.3454( 0.32 0.37 0.35)   -23.88-1185.08  7.73 -1176.07 0.87276 36'34
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1946 D (AVE)   2.1619 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.1946 D (AVE)   2.1619 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.1946 D (AVE)   2.1619 D ==
==rms of dipole :  0.719E-05 D Dipole : (MAX)   3.1946 D (AVE)   2.1619 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.1946 D (AVE)   2.1619 D ==
==rms of dipole :  0.364E-06 D Dipole : (MAX)   3.1946 D (AVE)   2.1619 D ==
== Upol   2.3922 kJ/mol ==
  868  672 0.3496( 0.32 0.37 0.36)   -23.87-1185.08  7.73 -1176.06 0.87275 36'35
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1912 D (AVE)   2.1614 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.1912 D (AVE)   2.1614 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.1912 D (AVE)   2.1614 D ==
==rms of dipole :  0.749E-05 D Dipole : (MAX)   3.1912 D (AVE)   2.1614 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.1912 D (AVE)   2.1614 D ==
==rms of dipole :  0.392E-06 D Dipole : (MAX)   3.1912 D (AVE)   2.1614 D ==
== Upol   2.3912 kJ/mol ==
  869  672 0.3549( 0.33 0.37 0.36)   -23.86-1185.08  7.73 -1176.05 0.87274 36'36
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1872 D (AVE)   2.1609 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.1872 D (AVE)   2.1609 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.1872 D (AVE)   2.1609 D ==
==rms of dipole :  0.760E-05 D Dipole : (MAX)   3.1872 D (AVE)   2.1609 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.1872 D (AVE)   2.1609 D ==
==rms of dipole :  0.397E-06 D Dipole : (MAX)   3.1872 D (AVE)   2.1609 D ==
== Upol   2.3901 kJ/mol ==
  870  672 0.3608( 0.35 0.37 0.37)   -23.86-1185.08  7.73 -1176.04 0.87273 36'36
      Msd:   0.499(O)   1.631(H)   0.000(L)   0.000( )   0.000( )    94.0(   94426)
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1828 D (AVE)   2.1605 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.1827 D (AVE)   2.1605 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.1827 D (AVE)   2.1605 D ==
==rms of dipole :  0.733E-05 D Dipole : (MAX)   3.1827 D (AVE)   2.1605 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.1827 D (AVE)   2.1605 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.1827 D (AVE)   2.1605 D ==
== Upol   2.3891 kJ/mol ==
  871  672 0.3666( 0.36 0.37 0.38)   -23.85-1185.08  7.74 -1176.03 0.87272 36'37
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1777 D (AVE)   2.1601 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1777 D (AVE)   2.1601 D ==
==rms of dipole :  0.405E-04 D Dipole : (MAX)   3.1777 D (AVE)   2.1601 D ==
==rms of dipole :  0.719E-05 D Dipole : (MAX)   3.1777 D (AVE)   2.1601 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.1777 D (AVE)   2.1601 D ==
==rms of dipole :  0.372E-06 D Dipole : (MAX)   3.1777 D (AVE)   2.1601 D ==
== Upol   2.3882 kJ/mol ==
  872  672 0.3718( 0.36 0.36 0.39)   -23.84-1185.08  7.74 -1176.02 0.87271 36'37
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1721 D (AVE)   2.1597 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.1721 D (AVE)   2.1597 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.1721 D (AVE)   2.1597 D ==
==rms of dipole :  0.723E-05 D Dipole : (MAX)   3.1721 D (AVE)   2.1597 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.1721 D (AVE)   2.1597 D ==
==rms of dipole :  0.373E-06 D Dipole : (MAX)   3.1721 D (AVE)   2.1597 D ==
== Upol   2.3873 kJ/mol ==
  873  672 0.3763( 0.37 0.36 0.39)   -23.83-1185.07  7.74 -1176.00 0.87269 36'38
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.1660 D (AVE)   2.1593 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.1660 D (AVE)   2.1593 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.1660 D (AVE)   2.1593 D ==
==rms of dipole :  0.737E-05 D Dipole : (MAX)   3.1660 D (AVE)   2.1593 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.1660 D (AVE)   2.1593 D ==
==rms of dipole :  0.394E-06 D Dipole : (MAX)   3.1660 D (AVE)   2.1593 D ==
== Upol   2.3864 kJ/mol ==
  874  672 0.3798( 0.38 0.36 0.40)   -23.82-1185.07  7.74 -1175.99 0.87268 36'38
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.1594 D (AVE)   2.1589 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.1594 D (AVE)   2.1589 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.1594 D (AVE)   2.1589 D ==
==rms of dipole :  0.749E-05 D Dipole : (MAX)   3.1594 D (AVE)   2.1589 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.1594 D (AVE)   2.1589 D ==
==rms of dipole :  0.401E-06 D Dipole : (MAX)   3.1594 D (AVE)   2.1589 D ==
== Upol   2.3856 kJ/mol ==
  875  672 0.3827( 0.38 0.36 0.41)   -23.81-1185.07  7.75 -1175.98 0.87266 36'39
      Msd:   0.504(O)   1.638(H)   0.000(L)   0.000( )   0.000( )    94.0(   94367)
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.1522 D (AVE)   2.1585 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.1522 D (AVE)   2.1585 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.1522 D (AVE)   2.1585 D ==
==rms of dipole :  0.755E-05 D Dipole : (MAX)   3.1522 D (AVE)   2.1585 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.1522 D (AVE)   2.1585 D ==
==rms of dipole :  0.401E-06 D Dipole : (MAX)   3.1522 D (AVE)   2.1585 D ==
== Upol   2.3849 kJ/mol ==
  876  672 0.3853( 0.39 0.36 0.41)   -23.81-1185.07  7.75 -1175.97 0.87265 36'40
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.1445 D (AVE)   2.1582 D ==
==rms of dipole :  0.418E-03 D Dipole : (MAX)   3.1445 D (AVE)   2.1582 D ==
==rms of dipole :  0.593E-04 D Dipole : (MAX)   3.1445 D (AVE)   2.1582 D ==
==rms of dipole :  0.116E-04 D Dipole : (MAX)   3.1445 D (AVE)   2.1582 D ==
==rms of dipole :  0.263E-05 D Dipole : (MAX)   3.1445 D (AVE)   2.1582 D ==
==rms of dipole :  0.638E-06 D Dipole : (MAX)   3.1445 D (AVE)   2.1582 D ==
== Upol   2.3842 kJ/mol ==
  877  672 0.3876( 0.39 0.36 0.41)   -23.80-1185.06  7.75 -1175.96 0.87263 36'40
==rms of dipole :  0.823E-01 D Dipole : (MAX)   3.1362 D (AVE)   2.1578 D ==
==rms of dipole :  0.928E-03 D Dipole : (MAX)   3.1362 D (AVE)   2.1578 D ==
==rms of dipole :  0.134E-03 D Dipole : (MAX)   3.1362 D (AVE)   2.1578 D ==
==rms of dipole :  0.273E-04 D Dipole : (MAX)   3.1362 D (AVE)   2.1578 D ==
==rms of dipole :  0.622E-05 D Dipole : (MAX)   3.1362 D (AVE)   2.1578 D ==
==rms of dipole :  0.153E-05 D Dipole : (MAX)   3.1362 D (AVE)   2.1578 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.1362 D (AVE)   2.1578 D ==
== Upol   2.3836 kJ/mol ==
  878  672 0.3898( 0.39 0.36 0.42)   -23.79-1185.06  7.76 -1175.94 0.87262 36'41
==rms of dipole :  0.823E-01 D Dipole : (MAX)   3.1275 D (AVE)   2.1575 D ==
==rms of dipole :  0.927E-03 D Dipole : (MAX)   3.1275 D (AVE)   2.1575 D ==
==rms of dipole :  0.134E-03 D Dipole : (MAX)   3.1275 D (AVE)   2.1575 D ==
==rms of dipole :  0.273E-04 D Dipole : (MAX)   3.1275 D (AVE)   2.1575 D ==
==rms of dipole :  0.622E-05 D Dipole : (MAX)   3.1275 D (AVE)   2.1575 D ==
==rms of dipole :  0.152E-05 D Dipole : (MAX)   3.1275 D (AVE)   2.1575 D ==
==rms of dipole :  0.390E-06 D Dipole : (MAX)   3.1275 D (AVE)   2.1575 D ==
== Upol   2.3830 kJ/mol ==
  879  672 0.3919( 0.39 0.36 0.42)   -23.79-1185.06  7.76 -1175.93 0.87261 36'42
==rms of dipole :  0.823E-01 D Dipole : (MAX)   3.1182 D (AVE)   2.1572 D ==
==rms of dipole :  0.410E-03 D Dipole : (MAX)   3.1183 D (AVE)   2.1572 D ==
==rms of dipole :  0.584E-04 D Dipole : (MAX)   3.1183 D (AVE)   2.1572 D ==
==rms of dipole :  0.114E-04 D Dipole : (MAX)   3.1183 D (AVE)   2.1572 D ==
==rms of dipole :  0.259E-05 D Dipole : (MAX)   3.1183 D (AVE)   2.1572 D ==
==rms of dipole :  0.622E-06 D Dipole : (MAX)   3.1183 D (AVE)   2.1572 D ==
== Upol   2.3825 kJ/mol ==
  880  672 0.3939( 0.40 0.36 0.42)   -23.78-1185.06  7.77 -1175.92 0.87259 36'42
      Msd:   0.508(O)   1.645(H)   0.000(L)   0.000( )   0.000( )    94.0(   94443)
==rms of dipole :  0.822E-01 D Dipole : (MAX)   3.1085 D (AVE)   2.1569 D ==
==rms of dipole :  0.279E-03 D Dipole : (MAX)   3.1085 D (AVE)   2.1569 D ==
==rms of dipole :  0.398E-04 D Dipole : (MAX)   3.1085 D (AVE)   2.1569 D ==
==rms of dipole :  0.716E-05 D Dipole : (MAX)   3.1085 D (AVE)   2.1569 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.1085 D (AVE)   2.1569 D ==
==rms of dipole :  0.374E-06 D Dipole : (MAX)   3.1085 D (AVE)   2.1569 D ==
== Upol   2.3821 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  881  672 0.3957( 0.40 0.36 0.42)   -23.78-1185.06  7.77 -1175.91 0.87258 36'43
==rms of dipole :  0.822E-01 D Dipole : (MAX)   3.0982 D (AVE)   2.1566 D ==
==rms of dipole :  0.278E-03 D Dipole : (MAX)   3.0982 D (AVE)   2.1566 D ==
==rms of dipole :  0.394E-04 D Dipole : (MAX)   3.0982 D (AVE)   2.1566 D ==
==rms of dipole :  0.711E-05 D Dipole : (MAX)   3.0982 D (AVE)   2.1566 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.0982 D (AVE)   2.1566 D ==
==rms of dipole :  0.371E-06 D Dipole : (MAX)   3.0982 D (AVE)   2.1566 D ==
== Upol   2.3817 kJ/mol ==
  882  672 0.3970( 0.40 0.36 0.43)   -23.77-1185.06  7.77 -1175.89 0.87256 36'43
==rms of dipole :  0.821E-01 D Dipole : (MAX)   3.0875 D (AVE)   2.1564 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.0875 D (AVE)   2.1564 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.0875 D (AVE)   2.1564 D ==
==rms of dipole :  0.726E-05 D Dipole : (MAX)   3.0875 D (AVE)   2.1564 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0875 D (AVE)   2.1564 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.0875 D (AVE)   2.1564 D ==
== Upol   2.3813 kJ/mol ==
  883  672 0.3980( 0.40 0.36 0.43)   -23.77-1185.06  7.78 -1175.88 0.87255 36'44
==rms of dipole :  0.821E-01 D Dipole : (MAX)   3.0784 D (AVE)   2.1562 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.0784 D (AVE)   2.1562 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.0784 D (AVE)   2.1562 D ==
==rms of dipole :  0.734E-05 D Dipole : (MAX)   3.0784 D (AVE)   2.1562 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.0784 D (AVE)   2.1562 D ==
==rms of dipole :  0.382E-06 D Dipole : (MAX)   3.0784 D (AVE)   2.1562 D ==
== Upol   2.3810 kJ/mol ==
  884  672 0.3984( 0.41 0.36 0.43)   -23.76-1185.06  7.78 -1175.87 0.87253 36'45
==rms of dipole :  0.821E-01 D Dipole : (MAX)   3.0786 D (AVE)   2.1560 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.0787 D (AVE)   2.1560 D ==
==rms of dipole :  0.406E-04 D Dipole : (MAX)   3.0787 D (AVE)   2.1560 D ==
==rms of dipole :  0.729E-05 D Dipole : (MAX)   3.0787 D (AVE)   2.1560 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.0787 D (AVE)   2.1560 D ==
==rms of dipole :  0.382E-06 D Dipole : (MAX)   3.0787 D (AVE)   2.1560 D ==
== Upol   2.3807 kJ/mol ==
  885  672 0.3981( 0.41 0.36 0.43)   -23.76-1185.06  7.78 -1175.86 0.87252 36'45
      Msd:   0.513(O)   1.651(H)   0.000(L)   0.000( )   0.000( )    94.0(   94515)
==rms of dipole :  0.820E-01 D Dipole : (MAX)   3.0783 D (AVE)   2.1558 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0783 D (AVE)   2.1558 D ==
==rms of dipole :  0.407E-04 D Dipole : (MAX)   3.0783 D (AVE)   2.1558 D ==
==rms of dipole :  0.737E-05 D Dipole : (MAX)   3.0783 D (AVE)   2.1558 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.0783 D (AVE)   2.1558 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.0783 D (AVE)   2.1558 D ==
== Upol   2.3805 kJ/mol ==
  886  672 0.3972( 0.41 0.36 0.42)   -23.75-1185.06  7.79 -1175.86 0.87250 36'46
==rms of dipole :  0.819E-01 D Dipole : (MAX)   3.0774 D (AVE)   2.1556 D ==
==rms of dipole :  0.279E-03 D Dipole : (MAX)   3.0774 D (AVE)   2.1556 D ==
==rms of dipole :  0.401E-04 D Dipole : (MAX)   3.0774 D (AVE)   2.1556 D ==
==rms of dipole :  0.734E-05 D Dipole : (MAX)   3.0774 D (AVE)   2.1556 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.0774 D (AVE)   2.1556 D ==
==rms of dipole :  0.394E-06 D Dipole : (MAX)   3.0774 D (AVE)   2.1556 D ==
== Upol   2.3804 kJ/mol ==
  887  672 0.3954( 0.41 0.36 0.42)   -23.75-1185.06  7.79 -1175.85 0.87248 36'46
==rms of dipole :  0.819E-01 D Dipole : (MAX)   3.0759 D (AVE)   2.1554 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.0759 D (AVE)   2.1554 D ==
==rms of dipole :  0.405E-04 D Dipole : (MAX)   3.0759 D (AVE)   2.1554 D ==
==rms of dipole :  0.748E-05 D Dipole : (MAX)   3.0759 D (AVE)   2.1554 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.0759 D (AVE)   2.1554 D ==
==rms of dipole :  0.405E-06 D Dipole : (MAX)   3.0759 D (AVE)   2.1554 D ==
== Upol   2.3803 kJ/mol ==
  888  672 0.3929( 0.41 0.35 0.42)   -23.75-1185.05  7.80 -1175.84 0.87247 36'47
==rms of dipole :  0.818E-01 D Dipole : (MAX)   3.0739 D (AVE)   2.1553 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.0739 D (AVE)   2.1553 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.0739 D (AVE)   2.1553 D ==
==rms of dipole :  0.736E-05 D Dipole : (MAX)   3.0739 D (AVE)   2.1553 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.0739 D (AVE)   2.1553 D ==
==rms of dipole :  0.393E-06 D Dipole : (MAX)   3.0739 D (AVE)   2.1553 D ==
== Upol   2.3802 kJ/mol ==
  889  672 0.3901( 0.41 0.35 0.41)   -23.74-1185.05  7.80 -1175.83 0.87245 36'47
==rms of dipole :  0.817E-01 D Dipole : (MAX)   3.0714 D (AVE)   2.1552 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0714 D (AVE)   2.1552 D ==
==rms of dipole :  0.401E-04 D Dipole : (MAX)   3.0714 D (AVE)   2.1552 D ==
==rms of dipole :  0.720E-05 D Dipole : (MAX)   3.0714 D (AVE)   2.1552 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.0714 D (AVE)   2.1552 D ==
==rms of dipole :  0.373E-06 D Dipole : (MAX)   3.0714 D (AVE)   2.1552 D ==
== Upol   2.3802 kJ/mol ==
  890  672 0.3871( 0.41 0.35 0.40)   -23.74-1185.05  7.80 -1175.82 0.87243 36'48
      Msd:   0.517(O)   1.658(H)   0.000(L)   0.000( )   0.000( )    94.0(   94524)
==rms of dipole :  0.817E-01 D Dipole : (MAX)   3.0684 D (AVE)   2.1551 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0684 D (AVE)   2.1551 D ==
==rms of dipole :  0.400E-04 D Dipole : (MAX)   3.0684 D (AVE)   2.1551 D ==
==rms of dipole :  0.695E-05 D Dipole : (MAX)   3.0684 D (AVE)   2.1551 D ==
==rms of dipole :  0.153E-05 D Dipole : (MAX)   3.0684 D (AVE)   2.1551 D ==
==rms of dipole :  0.346E-06 D Dipole : (MAX)   3.0684 D (AVE)   2.1551 D ==
== Upol   2.3802 kJ/mol ==
  891  672 0.3844( 0.41 0.35 0.40)   -23.74-1185.05  7.81 -1175.82 0.87242 36'49
==rms of dipole :  0.816E-01 D Dipole : (MAX)   3.0648 D (AVE)   2.1550 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.0648 D (AVE)   2.1550 D ==
==rms of dipole :  0.399E-04 D Dipole : (MAX)   3.0648 D (AVE)   2.1550 D ==
==rms of dipole :  0.695E-05 D Dipole : (MAX)   3.0648 D (AVE)   2.1550 D ==
==rms of dipole :  0.154E-05 D Dipole : (MAX)   3.0648 D (AVE)   2.1550 D ==
==rms of dipole :  0.355E-06 D Dipole : (MAX)   3.0648 D (AVE)   2.1550 D ==
== Upol   2.3803 kJ/mol ==
  892  672 0.3827( 0.41 0.34 0.40)   -23.74-1185.05  7.81 -1175.81 0.87240 36'49
==rms of dipole :  0.816E-01 D Dipole : (MAX)   3.0608 D (AVE)   2.1549 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0608 D (AVE)   2.1549 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.0608 D (AVE)   2.1549 D ==
==rms of dipole :  0.738E-05 D Dipole : (MAX)   3.0608 D (AVE)   2.1549 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.0608 D (AVE)   2.1549 D ==
==rms of dipole :  0.385E-06 D Dipole : (MAX)   3.0608 D (AVE)   2.1549 D ==
== Upol   2.3805 kJ/mol ==
  893  672 0.3822( 0.41 0.34 0.40)   -23.73-1185.05  7.81 -1175.80 0.87238 36'50
==rms of dipole :  0.815E-01 D Dipole : (MAX)   3.0564 D (AVE)   2.1549 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0564 D (AVE)   2.1549 D ==
==rms of dipole :  0.418E-04 D Dipole : (MAX)   3.0564 D (AVE)   2.1549 D ==
==rms of dipole :  0.747E-05 D Dipole : (MAX)   3.0564 D (AVE)   2.1549 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.0564 D (AVE)   2.1549 D ==
==rms of dipole :  0.385E-06 D Dipole : (MAX)   3.0564 D (AVE)   2.1549 D ==
== Upol   2.3806 kJ/mol ==
  894  672 0.3827( 0.41 0.34 0.40)   -23.73-1185.05  7.82 -1175.80 0.87237 36'50
==rms of dipole :  0.814E-01 D Dipole : (MAX)   3.0514 D (AVE)   2.1548 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.0514 D (AVE)   2.1548 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.0514 D (AVE)   2.1548 D ==
==rms of dipole :  0.764E-05 D Dipole : (MAX)   3.0514 D (AVE)   2.1548 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.0514 D (AVE)   2.1548 D ==
==rms of dipole :  0.395E-06 D Dipole : (MAX)   3.0514 D (AVE)   2.1548 D ==
== Upol   2.3809 kJ/mol ==
  895  672 0.3841( 0.41 0.34 0.40)   -23.73-1185.06  7.82 -1175.80 0.87235 36'51
      Msd:   0.522(O)   1.665(H)   0.000(L)   0.000( )   0.000( )    94.0(   94539)
==rms of dipole :  0.814E-01 D Dipole : (MAX)   3.0460 D (AVE)   2.1548 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.0460 D (AVE)   2.1548 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.0460 D (AVE)   2.1548 D ==
==rms of dipole :  0.764E-05 D Dipole : (MAX)   3.0460 D (AVE)   2.1548 D ==
==rms of dipole :  0.172E-05 D Dipole : (MAX)   3.0460 D (AVE)   2.1548 D ==
==rms of dipole :  0.403E-06 D Dipole : (MAX)   3.0460 D (AVE)   2.1548 D ==
== Upol   2.3811 kJ/mol ==
  896  672 0.3859( 0.41 0.34 0.40)   -23.73-1185.06  7.82 -1175.79 0.87234 36'52
==rms of dipole :  0.813E-01 D Dipole : (MAX)   3.0402 D (AVE)   2.1548 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.0402 D (AVE)   2.1548 D ==
==rms of dipole :  0.420E-04 D Dipole : (MAX)   3.0402 D (AVE)   2.1548 D ==
==rms of dipole :  0.768E-05 D Dipole : (MAX)   3.0402 D (AVE)   2.1548 D ==
==rms of dipole :  0.175E-05 D Dipole : (MAX)   3.0402 D (AVE)   2.1548 D ==
==rms of dipole :  0.409E-06 D Dipole : (MAX)   3.0402 D (AVE)   2.1548 D ==
== Upol   2.3814 kJ/mol ==
  897  672 0.3876( 0.42 0.34 0.41)   -23.73-1185.06  7.82 -1175.79 0.87233 36'52
==rms of dipole :  0.813E-01 D Dipole : (MAX)   3.0339 D (AVE)   2.1549 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.0339 D (AVE)   2.1549 D ==
==rms of dipole :  0.434E-04 D Dipole : (MAX)   3.0339 D (AVE)   2.1549 D ==
==rms of dipole :  0.798E-05 D Dipole : (MAX)   3.0339 D (AVE)   2.1549 D ==
==rms of dipole :  0.184E-05 D Dipole : (MAX)   3.0339 D (AVE)   2.1549 D ==
==rms of dipole :  0.434E-06 D Dipole : (MAX)   3.0339 D (AVE)   2.1549 D ==
== Upol   2.3818 kJ/mol ==
  898  672 0.3889( 0.42 0.34 0.41)   -23.73-1185.06  7.83 -1175.79 0.87232 36'53
==rms of dipole :  0.813E-01 D Dipole : (MAX)   3.0271 D (AVE)   2.1549 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0271 D (AVE)   2.1549 D ==
==rms of dipole :  0.424E-04 D Dipole : (MAX)   3.0271 D (AVE)   2.1549 D ==
==rms of dipole :  0.782E-05 D Dipole : (MAX)   3.0271 D (AVE)   2.1549 D ==
==rms of dipole :  0.181E-05 D Dipole : (MAX)   3.0271 D (AVE)   2.1549 D ==
==rms of dipole :  0.431E-06 D Dipole : (MAX)   3.0271 D (AVE)   2.1549 D ==
== Upol   2.3822 kJ/mol ==
  899  672 0.3896( 0.42 0.34 0.41)   -23.73-1185.07  7.83 -1175.79 0.87230 36'53
==rms of dipole :  0.812E-01 D Dipole : (MAX)   3.0199 D (AVE)   2.1550 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.0199 D (AVE)   2.1550 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.0199 D (AVE)   2.1550 D ==
==rms of dipole :  0.756E-05 D Dipole : (MAX)   3.0199 D (AVE)   2.1550 D ==
==rms of dipole :  0.173E-05 D Dipole : (MAX)   3.0199 D (AVE)   2.1550 D ==
==rms of dipole :  0.405E-06 D Dipole : (MAX)   3.0199 D (AVE)   2.1550 D ==
== Upol   2.3826 kJ/mol ==
  900  672 0.3898( 0.42 0.34 0.41)   -23.73-1185.07  7.83 -1175.79 0.87229 36'54
      Msd:   0.527(O)   1.671(H)   0.000(L)   0.000( )   0.000( )    94.0(   94655)
--------------------------------------------------------------------------------
 Avr   672 0.3370( 0.33 0.33 0.36)   -24.06-1185.06  7.88 -1176.07 0.87240
 Std     0 0.0380( 0.05 0.03 0.04)     0.25    0.04  0.14     0.14 0.00038
--------------------------------------------------------------------------------
 Temperatures: O : 651 H : 683
--------------------------------------------------------------------------------
===============  Files were updated  =============  End=  1000  ===============
<<<=====  FIPC water model                                              ====>>>
==rms of dipole :  0.812E-01 D Dipole : (MAX)   3.0122 D (AVE)   2.1551 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.0122 D (AVE)   2.1551 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.0122 D (AVE)   2.1551 D ==
==rms of dipole :  0.737E-05 D Dipole : (MAX)   3.0122 D (AVE)   2.1551 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.0122 D (AVE)   2.1551 D ==
==rms of dipole :  0.382E-06 D Dipole : (MAX)   3.0122 D (AVE)   2.1551 D ==
== Upol   2.3831 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  901  672 0.3893( 0.42 0.34 0.41)   -23.73-1185.06  7.83 -1175.79 0.87228 36'55
==rms of dipole :  0.812E-01 D Dipole : (MAX)   3.0055 D (AVE)   2.1552 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.0055 D (AVE)   2.1552 D ==
==rms of dipole :  0.399E-04 D Dipole : (MAX)   3.0055 D (AVE)   2.1552 D ==
==rms of dipole :  0.722E-05 D Dipole : (MAX)   3.0055 D (AVE)   2.1552 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.0055 D (AVE)   2.1552 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.0055 D (AVE)   2.1552 D ==
== Upol   2.3836 kJ/mol ==
  902  672 0.3884( 0.42 0.34 0.41)   -23.73-1185.06  7.83 -1175.79 0.87226 36'55
==rms of dipole :  0.811E-01 D Dipole : (MAX)   3.0051 D (AVE)   2.1553 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0051 D (AVE)   2.1553 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.0051 D (AVE)   2.1553 D ==
==rms of dipole :  0.734E-05 D Dipole : (MAX)   3.0051 D (AVE)   2.1553 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.0051 D (AVE)   2.1553 D ==
==rms of dipole :  0.390E-06 D Dipole : (MAX)   3.0051 D (AVE)   2.1553 D ==
== Upol   2.3841 kJ/mol ==
  903  672 0.3872( 0.42 0.34 0.40)   -23.73-1185.06  7.83 -1175.79 0.87225 36'56
==rms of dipole :  0.811E-01 D Dipole : (MAX)   3.0056 D (AVE)   2.1554 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0056 D (AVE)   2.1554 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.0056 D (AVE)   2.1554 D ==
==rms of dipole :  0.731E-05 D Dipole : (MAX)   3.0056 D (AVE)   2.1554 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.0056 D (AVE)   2.1554 D ==
==rms of dipole :  0.385E-06 D Dipole : (MAX)   3.0056 D (AVE)   2.1554 D ==
== Upol   2.3847 kJ/mol ==
  904  672 0.3859( 0.42 0.33 0.40)   -23.74-1185.06  7.83 -1175.78 0.87224 36'56
==rms of dipole :  0.811E-01 D Dipole : (MAX)   3.0056 D (AVE)   2.1556 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.0056 D (AVE)   2.1556 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.0056 D (AVE)   2.1556 D ==
==rms of dipole :  0.747E-05 D Dipole : (MAX)   3.0056 D (AVE)   2.1556 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.0056 D (AVE)   2.1556 D ==
==rms of dipole :  0.392E-06 D Dipole : (MAX)   3.0056 D (AVE)   2.1556 D ==
== Upol   2.3853 kJ/mol ==
  905  672 0.3846( 0.42 0.33 0.40)   -23.74-1185.05  7.84 -1175.78 0.87223 36'57
      Msd:   0.531(O)   1.678(H)   0.000(L)   0.000( )   0.000( )    94.0(   94913)
==rms of dipole :  0.811E-01 D Dipole : (MAX)   3.0050 D (AVE)   2.1558 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.0050 D (AVE)   2.1558 D ==
==rms of dipole :  0.419E-04 D Dipole : (MAX)   3.0050 D (AVE)   2.1558 D ==
==rms of dipole :  0.757E-05 D Dipole : (MAX)   3.0050 D (AVE)   2.1558 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.0050 D (AVE)   2.1558 D ==
==rms of dipole :  0.394E-06 D Dipole : (MAX)   3.0050 D (AVE)   2.1558 D ==
== Upol   2.3859 kJ/mol ==
  906  672 0.3835( 0.42 0.33 0.40)   -23.74-1185.05  7.84 -1175.78 0.87221 36'57
==rms of dipole :  0.811E-01 D Dipole : (MAX)   3.0037 D (AVE)   2.1560 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.0037 D (AVE)   2.1560 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.0037 D (AVE)   2.1560 D ==
==rms of dipole :  0.751E-05 D Dipole : (MAX)   3.0037 D (AVE)   2.1560 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.0037 D (AVE)   2.1560 D ==
==rms of dipole :  0.395E-06 D Dipole : (MAX)   3.0037 D (AVE)   2.1560 D ==
== Upol   2.3866 kJ/mol ==
  907  672 0.3827( 0.41 0.33 0.41)   -23.74-1185.04  7.84 -1175.78 0.87220 36'58
==rms of dipole :  0.811E-01 D Dipole : (MAX)   3.0018 D (AVE)   2.1562 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.0018 D (AVE)   2.1562 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.0018 D (AVE)   2.1562 D ==
==rms of dipole :  0.762E-05 D Dipole : (MAX)   3.0018 D (AVE)   2.1562 D ==
==rms of dipole :  0.173E-05 D Dipole : (MAX)   3.0018 D (AVE)   2.1562 D ==
==rms of dipole :  0.409E-06 D Dipole : (MAX)   3.0018 D (AVE)   2.1562 D ==
== Upol   2.3873 kJ/mol ==
  908  672 0.3819( 0.41 0.32 0.41)   -23.75-1185.04  7.84 -1175.77 0.87219 36'59
==rms of dipole :  0.812E-01 D Dipole : (MAX)   3.0062 D (AVE)   2.1564 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.0062 D (AVE)   2.1564 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.0062 D (AVE)   2.1564 D ==
==rms of dipole :  0.754E-05 D Dipole : (MAX)   3.0062 D (AVE)   2.1564 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.0062 D (AVE)   2.1564 D ==
==rms of dipole :  0.405E-06 D Dipole : (MAX)   3.0062 D (AVE)   2.1564 D ==
== Upol   2.3881 kJ/mol ==
  909  672 0.3811( 0.41 0.32 0.41)   -23.75-1185.03  7.84 -1175.77 0.87218 36'59
==rms of dipole :  0.812E-01 D Dipole : (MAX)   3.0138 D (AVE)   2.1567 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0138 D (AVE)   2.1567 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.0138 D (AVE)   2.1567 D ==
==rms of dipole :  0.743E-05 D Dipole : (MAX)   3.0138 D (AVE)   2.1567 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.0138 D (AVE)   2.1567 D ==
==rms of dipole :  0.396E-06 D Dipole : (MAX)   3.0138 D (AVE)   2.1567 D ==
== Upol   2.3889 kJ/mol ==
  910  672 0.3804( 0.41 0.32 0.42)   -23.75-1185.03  7.84 -1175.77 0.87217 37' 0
      Msd:   0.536(O)   1.685(H)   0.000(L)   0.000( )   0.000( )    94.0(   94712)
==rms of dipole :  0.812E-01 D Dipole : (MAX)   3.0211 D (AVE)   2.1569 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0211 D (AVE)   2.1569 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.0211 D (AVE)   2.1569 D ==
==rms of dipole :  0.750E-05 D Dipole : (MAX)   3.0211 D (AVE)   2.1569 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.0211 D (AVE)   2.1569 D ==
==rms of dipole :  0.405E-06 D Dipole : (MAX)   3.0211 D (AVE)   2.1569 D ==
== Upol   2.3897 kJ/mol ==
  911  672 0.3793( 0.40 0.31 0.42)   -23.76-1185.02  7.84 -1175.76 0.87216 37' 0
==rms of dipole :  0.813E-01 D Dipole : (MAX)   3.0281 D (AVE)   2.1572 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0281 D (AVE)   2.1572 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.0281 D (AVE)   2.1572 D ==
==rms of dipole :  0.742E-05 D Dipole : (MAX)   3.0281 D (AVE)   2.1572 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.0281 D (AVE)   2.1572 D ==
==rms of dipole :  0.391E-06 D Dipole : (MAX)   3.0281 D (AVE)   2.1572 D ==
== Upol   2.3905 kJ/mol ==
  912  672 0.3782( 0.40 0.31 0.42)   -23.76-1185.01  7.84 -1175.76 0.87215 37' 1
==rms of dipole :  0.813E-01 D Dipole : (MAX)   3.0347 D (AVE)   2.1575 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0347 D (AVE)   2.1575 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.0347 D (AVE)   2.1575 D ==
==rms of dipole :  0.735E-05 D Dipole : (MAX)   3.0347 D (AVE)   2.1575 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.0347 D (AVE)   2.1575 D ==
==rms of dipole :  0.384E-06 D Dipole : (MAX)   3.0347 D (AVE)   2.1575 D ==
== Upol   2.3914 kJ/mol ==
  913  672 0.3770( 0.40 0.31 0.42)   -23.77-1185.01  7.84 -1175.76 0.87214 37' 2
==rms of dipole :  0.814E-01 D Dipole : (MAX)   3.0409 D (AVE)   2.1578 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.0409 D (AVE)   2.1578 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.0409 D (AVE)   2.1578 D ==
==rms of dipole :  0.753E-05 D Dipole : (MAX)   3.0409 D (AVE)   2.1578 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.0409 D (AVE)   2.1578 D ==
==rms of dipole :  0.402E-06 D Dipole : (MAX)   3.0409 D (AVE)   2.1578 D ==
== Upol   2.3923 kJ/mol ==
  914  672 0.3756( 0.40 0.31 0.42)   -23.77-1185.00  7.84 -1175.76 0.87213 37' 2
==rms of dipole :  0.814E-01 D Dipole : (MAX)   3.0467 D (AVE)   2.1581 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.0467 D (AVE)   2.1581 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.0467 D (AVE)   2.1581 D ==
==rms of dipole :  0.736E-05 D Dipole : (MAX)   3.0467 D (AVE)   2.1581 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.0467 D (AVE)   2.1581 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.0467 D (AVE)   2.1581 D ==
== Upol   2.3932 kJ/mol ==
  915  672 0.3744( 0.39 0.31 0.42)   -23.78-1184.99  7.84 -1175.75 0.87212 37' 3
      Msd:   0.541(O)   1.691(H)   0.000(L)   0.000( )   0.000( )    94.0(   94632)
==rms of dipole :  0.815E-01 D Dipole : (MAX)   3.0521 D (AVE)   2.1585 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.0521 D (AVE)   2.1585 D ==
==rms of dipole :  0.407E-04 D Dipole : (MAX)   3.0521 D (AVE)   2.1585 D ==
==rms of dipole :  0.749E-05 D Dipole : (MAX)   3.0521 D (AVE)   2.1585 D ==
==rms of dipole :  0.172E-05 D Dipole : (MAX)   3.0521 D (AVE)   2.1585 D ==
==rms of dipole :  0.409E-06 D Dipole : (MAX)   3.0521 D (AVE)   2.1585 D ==
== Upol   2.3942 kJ/mol ==
  916  672 0.3734( 0.39 0.31 0.42)   -23.78-1184.99  7.84 -1175.75 0.87211 37' 3
==rms of dipole :  0.816E-01 D Dipole : (MAX)   3.0570 D (AVE)   2.1588 D ==
==rms of dipole :  0.280E-03 D Dipole : (MAX)   3.0570 D (AVE)   2.1588 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.0570 D (AVE)   2.1588 D ==
==rms of dipole :  0.739E-05 D Dipole : (MAX)   3.0570 D (AVE)   2.1588 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.0570 D (AVE)   2.1588 D ==
==rms of dipole :  0.397E-06 D Dipole : (MAX)   3.0570 D (AVE)   2.1588 D ==
== Upol   2.3952 kJ/mol ==
  917  672 0.3727( 0.39 0.31 0.42)   -23.79-1184.98  7.84 -1175.75 0.87210 37' 4
==rms of dipole :  0.817E-01 D Dipole : (MAX)   3.0616 D (AVE)   2.1592 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0616 D (AVE)   2.1592 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.0616 D (AVE)   2.1592 D ==
==rms of dipole :  0.721E-05 D Dipole : (MAX)   3.0616 D (AVE)   2.1592 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.0616 D (AVE)   2.1592 D ==
==rms of dipole :  0.368E-06 D Dipole : (MAX)   3.0616 D (AVE)   2.1592 D ==
== Upol   2.3962 kJ/mol ==
  918  672 0.3723( 0.39 0.31 0.41)   -23.79-1184.98  7.84 -1175.75 0.87208 37' 5
==rms of dipole :  0.817E-01 D Dipole : (MAX)   3.0656 D (AVE)   2.1596 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0656 D (AVE)   2.1596 D ==
==rms of dipole :  0.400E-04 D Dipole : (MAX)   3.0656 D (AVE)   2.1596 D ==
==rms of dipole :  0.709E-05 D Dipole : (MAX)   3.0656 D (AVE)   2.1596 D ==
==rms of dipole :  0.158E-05 D Dipole : (MAX)   3.0656 D (AVE)   2.1596 D ==
==rms of dipole :  0.366E-06 D Dipole : (MAX)   3.0656 D (AVE)   2.1596 D ==
== Upol   2.3972 kJ/mol ==
  919  673 0.3722( 0.39 0.32 0.41)   -23.80-1184.97  7.84 -1175.75 0.87207 37' 5
==rms of dipole :  0.818E-01 D Dipole : (MAX)   3.0692 D (AVE)   2.1600 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.0692 D (AVE)   2.1600 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.0692 D (AVE)   2.1600 D ==
==rms of dipole :  0.729E-05 D Dipole : (MAX)   3.0692 D (AVE)   2.1600 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.0692 D (AVE)   2.1600 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.0692 D (AVE)   2.1600 D ==
== Upol   2.3982 kJ/mol ==
  920  673 0.3725( 0.39 0.32 0.41)   -23.80-1184.97  7.84 -1175.75 0.87205 37' 6
      Msd:   0.545(O)   1.698(H)   0.000(L)   0.000( )   0.000( )    94.0(   94725)
==rms of dipole :  0.819E-01 D Dipole : (MAX)   3.0723 D (AVE)   2.1604 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.0724 D (AVE)   2.1604 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.0724 D (AVE)   2.1604 D ==
==rms of dipole :  0.743E-05 D Dipole : (MAX)   3.0724 D (AVE)   2.1604 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.0724 D (AVE)   2.1604 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.0724 D (AVE)   2.1604 D ==
== Upol   2.3993 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  921  673 0.3729( 0.39 0.33 0.41)   -23.81-1184.97  7.84 -1175.75 0.87202 37' 6
==rms of dipole :  0.820E-01 D Dipole : (MAX)   3.0750 D (AVE)   2.1608 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.0750 D (AVE)   2.1608 D ==
==rms of dipole :  0.405E-04 D Dipole : (MAX)   3.0750 D (AVE)   2.1608 D ==
==rms of dipole :  0.727E-05 D Dipole : (MAX)   3.0750 D (AVE)   2.1608 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.0750 D (AVE)   2.1608 D ==
==rms of dipole :  0.382E-06 D Dipole : (MAX)   3.0750 D (AVE)   2.1608 D ==
== Upol   2.4003 kJ/mol ==
  922  673 0.3734( 0.38 0.33 0.41)   -23.82-1184.97  7.84 -1175.75 0.87200 37' 7
==rms of dipole :  0.821E-01 D Dipole : (MAX)   3.0771 D (AVE)   2.1613 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.0771 D (AVE)   2.1613 D ==
==rms of dipole :  0.405E-04 D Dipole : (MAX)   3.0771 D (AVE)   2.1613 D ==
==rms of dipole :  0.728E-05 D Dipole : (MAX)   3.0771 D (AVE)   2.1613 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.0771 D (AVE)   2.1613 D ==
==rms of dipole :  0.386E-06 D Dipole : (MAX)   3.0771 D (AVE)   2.1613 D ==
== Upol   2.4013 kJ/mol ==
  923  673 0.3737( 0.38 0.34 0.40)   -23.82-1184.97  7.84 -1175.76 0.87197 37' 7
==rms of dipole :  0.821E-01 D Dipole : (MAX)   3.0787 D (AVE)   2.1617 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0787 D (AVE)   2.1617 D ==
==rms of dipole :  0.409E-04 D Dipole : (MAX)   3.0787 D (AVE)   2.1617 D ==
==rms of dipole :  0.750E-05 D Dipole : (MAX)   3.0787 D (AVE)   2.1617 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.0787 D (AVE)   2.1617 D ==
==rms of dipole :  0.396E-06 D Dipole : (MAX)   3.0787 D (AVE)   2.1617 D ==
== Upol   2.4024 kJ/mol ==
  924  673 0.3739( 0.38 0.34 0.40)   -23.83-1184.97  7.84 -1175.76 0.87193 37' 8
==rms of dipole :  0.822E-01 D Dipole : (MAX)   3.0798 D (AVE)   2.1622 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.0798 D (AVE)   2.1622 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.0798 D (AVE)   2.1622 D ==
==rms of dipole :  0.754E-05 D Dipole : (MAX)   3.0798 D (AVE)   2.1622 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.0798 D (AVE)   2.1622 D ==
==rms of dipole :  0.393E-06 D Dipole : (MAX)   3.0798 D (AVE)   2.1622 D ==
== Upol   2.4034 kJ/mol ==
  925  673 0.3740( 0.38 0.35 0.40)   -23.83-1184.97  7.84 -1175.77 0.87190 37' 9
      Msd:   0.550(O)   1.705(H)   0.000(L)   0.000( )   0.000( )    94.0(   94463)
==rms of dipole :  0.822E-01 D Dipole : (MAX)   3.0804 D (AVE)   2.1626 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.0804 D (AVE)   2.1626 D ==
==rms of dipole :  0.422E-04 D Dipole : (MAX)   3.0804 D (AVE)   2.1626 D ==
==rms of dipole :  0.761E-05 D Dipole : (MAX)   3.0804 D (AVE)   2.1626 D ==
==rms of dipole :  0.175E-05 D Dipole : (MAX)   3.0804 D (AVE)   2.1626 D ==
==rms of dipole :  0.406E-06 D Dipole : (MAX)   3.0804 D (AVE)   2.1626 D ==
== Upol   2.4044 kJ/mol ==
  926  673 0.3739( 0.38 0.35 0.39)   -23.84-1184.97  7.84 -1175.77 0.87186 37' 9
==rms of dipole :  0.823E-01 D Dipole : (MAX)   3.0804 D (AVE)   2.1631 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0804 D (AVE)   2.1631 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.0804 D (AVE)   2.1631 D ==
==rms of dipole :  0.747E-05 D Dipole : (MAX)   3.0804 D (AVE)   2.1631 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.0804 D (AVE)   2.1631 D ==
==rms of dipole :  0.392E-06 D Dipole : (MAX)   3.0804 D (AVE)   2.1631 D ==
== Upol   2.4054 kJ/mol ==
  927  673 0.3734( 0.37 0.36 0.39)   -23.85-1184.97  7.85 -1175.78 0.87182 37'10
==rms of dipole :  0.823E-01 D Dipole : (MAX)   3.0799 D (AVE)   2.1636 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.0799 D (AVE)   2.1636 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.0799 D (AVE)   2.1636 D ==
==rms of dipole :  0.760E-05 D Dipole : (MAX)   3.0799 D (AVE)   2.1636 D ==
==rms of dipole :  0.173E-05 D Dipole : (MAX)   3.0799 D (AVE)   2.1636 D ==
==rms of dipole :  0.408E-06 D Dipole : (MAX)   3.0799 D (AVE)   2.1636 D ==
== Upol   2.4063 kJ/mol ==
  928  673 0.3728( 0.37 0.36 0.39)   -23.85-1184.98  7.85 -1175.79 0.87178 37'10
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.0788 D (AVE)   2.1641 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.0788 D (AVE)   2.1641 D ==
==rms of dipole :  0.419E-04 D Dipole : (MAX)   3.0788 D (AVE)   2.1641 D ==
==rms of dipole :  0.769E-05 D Dipole : (MAX)   3.0788 D (AVE)   2.1641 D ==
==rms of dipole :  0.174E-05 D Dipole : (MAX)   3.0788 D (AVE)   2.1641 D ==
==rms of dipole :  0.410E-06 D Dipole : (MAX)   3.0788 D (AVE)   2.1641 D ==
== Upol   2.4073 kJ/mol ==
  929  673 0.3717( 0.37 0.36 0.38)   -23.86-1184.98  7.85 -1175.79 0.87174 37'11
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.0772 D (AVE)   2.1646 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.0772 D (AVE)   2.1646 D ==
==rms of dipole :  0.420E-04 D Dipole : (MAX)   3.0772 D (AVE)   2.1646 D ==
==rms of dipole :  0.767E-05 D Dipole : (MAX)   3.0772 D (AVE)   2.1646 D ==
==rms of dipole :  0.174E-05 D Dipole : (MAX)   3.0772 D (AVE)   2.1646 D ==
==rms of dipole :  0.408E-06 D Dipole : (MAX)   3.0772 D (AVE)   2.1646 D ==
== Upol   2.4082 kJ/mol ==
  930  673 0.3699( 0.37 0.37 0.38)   -23.87-1184.99  7.85 -1175.80 0.87171 37'12
      Msd:   0.555(O)   1.712(H)   0.000(L)   0.000( )   0.000( )    94.0(   94427)
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.0750 D (AVE)   2.1651 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.0750 D (AVE)   2.1651 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.0750 D (AVE)   2.1651 D ==
==rms of dipole :  0.777E-05 D Dipole : (MAX)   3.0750 D (AVE)   2.1651 D ==
==rms of dipole :  0.178E-05 D Dipole : (MAX)   3.0750 D (AVE)   2.1651 D ==
==rms of dipole :  0.426E-06 D Dipole : (MAX)   3.0750 D (AVE)   2.1651 D ==
== Upol   2.4091 kJ/mol ==
  931  673 0.3676( 0.36 0.37 0.37)   -23.87-1184.99  7.85 -1175.81 0.87167 37'12
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.0722 D (AVE)   2.1656 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0722 D (AVE)   2.1656 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.0722 D (AVE)   2.1656 D ==
==rms of dipole :  0.768E-05 D Dipole : (MAX)   3.0722 D (AVE)   2.1656 D ==
==rms of dipole :  0.175E-05 D Dipole : (MAX)   3.0722 D (AVE)   2.1656 D ==
==rms of dipole :  0.413E-06 D Dipole : (MAX)   3.0722 D (AVE)   2.1656 D ==
== Upol   2.4100 kJ/mol ==
  932  673 0.3649( 0.36 0.37 0.37)   -23.88-1185.00  7.85 -1175.83 0.87163 37'13
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.0689 D (AVE)   2.1661 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.0689 D (AVE)   2.1661 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.0689 D (AVE)   2.1661 D ==
==rms of dipole :  0.752E-05 D Dipole : (MAX)   3.0689 D (AVE)   2.1661 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.0689 D (AVE)   2.1661 D ==
==rms of dipole :  0.395E-06 D Dipole : (MAX)   3.0689 D (AVE)   2.1661 D ==
== Upol   2.4108 kJ/mol ==
  933  673 0.3618( 0.35 0.37 0.37)   -23.88-1185.01  7.85 -1175.84 0.87160 37'13
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.0650 D (AVE)   2.1666 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.0650 D (AVE)   2.1666 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.0650 D (AVE)   2.1666 D ==
==rms of dipole :  0.717E-05 D Dipole : (MAX)   3.0650 D (AVE)   2.1666 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.0650 D (AVE)   2.1666 D ==
==rms of dipole :  0.368E-06 D Dipole : (MAX)   3.0650 D (AVE)   2.1666 D ==
== Upol   2.4117 kJ/mol ==
  934  673 0.3582( 0.35 0.37 0.36)   -23.89-1185.02  7.86 -1175.85 0.87157 37'14
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.0604 D (AVE)   2.1671 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.0605 D (AVE)   2.1671 D ==
==rms of dipole :  0.403E-04 D Dipole : (MAX)   3.0604 D (AVE)   2.1671 D ==
==rms of dipole :  0.720E-05 D Dipole : (MAX)   3.0604 D (AVE)   2.1671 D ==
==rms of dipole :  0.160E-05 D Dipole : (MAX)   3.0604 D (AVE)   2.1671 D ==
==rms of dipole :  0.373E-06 D Dipole : (MAX)   3.0604 D (AVE)   2.1671 D ==
== Upol   2.4126 kJ/mol ==
  935  673 0.3541( 0.34 0.37 0.35)   -23.90-1185.02  7.86 -1175.86 0.87154 37'14
      Msd:   0.560(O)   1.718(H)   0.000(L)   0.000( )   0.000( )    94.0(   94414)
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.0553 D (AVE)   2.1677 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.0553 D (AVE)   2.1677 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.0553 D (AVE)   2.1677 D ==
==rms of dipole :  0.742E-05 D Dipole : (MAX)   3.0553 D (AVE)   2.1677 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.0553 D (AVE)   2.1677 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.0553 D (AVE)   2.1677 D ==
== Upol   2.4134 kJ/mol ==
  936  673 0.3500( 0.34 0.36 0.35)   -23.90-1185.03  7.86 -1175.87 0.87152 37'15
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.0496 D (AVE)   2.1682 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.0496 D (AVE)   2.1682 D ==
==rms of dipole :  0.418E-04 D Dipole : (MAX)   3.0496 D (AVE)   2.1682 D ==
==rms of dipole :  0.741E-05 D Dipole : (MAX)   3.0496 D (AVE)   2.1682 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.0496 D (AVE)   2.1682 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.0496 D (AVE)   2.1682 D ==
== Upol   2.4143 kJ/mol ==
  937  673 0.3460( 0.33 0.36 0.34)   -23.91-1185.04  7.86 -1175.88 0.87150 37'16
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0540 D (AVE)   2.1687 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.0540 D (AVE)   2.1687 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.0540 D (AVE)   2.1687 D ==
==rms of dipole :  0.737E-05 D Dipole : (MAX)   3.0540 D (AVE)   2.1687 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.0540 D (AVE)   2.1687 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.0540 D (AVE)   2.1687 D ==
== Upol   2.4153 kJ/mol ==
  938  673 0.3422( 0.33 0.36 0.34)   -23.92-1185.04  7.87 -1175.89 0.87150 37'16
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0669 D (AVE)   2.1692 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.0669 D (AVE)   2.1692 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.0669 D (AVE)   2.1692 D ==
==rms of dipole :  0.743E-05 D Dipole : (MAX)   3.0669 D (AVE)   2.1692 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.0669 D (AVE)   2.1692 D ==
==rms of dipole :  0.385E-06 D Dipole : (MAX)   3.0669 D (AVE)   2.1692 D ==
== Upol   2.4163 kJ/mol ==
  939  673 0.3390( 0.33 0.36 0.33)   -23.92-1185.05  7.87 -1175.90 0.87150 37'17
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0795 D (AVE)   2.1697 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.0795 D (AVE)   2.1697 D ==
==rms of dipole :  0.420E-04 D Dipole : (MAX)   3.0795 D (AVE)   2.1697 D ==
==rms of dipole :  0.762E-05 D Dipole : (MAX)   3.0795 D (AVE)   2.1697 D ==
==rms of dipole :  0.175E-05 D Dipole : (MAX)   3.0795 D (AVE)   2.1697 D ==
==rms of dipole :  0.409E-06 D Dipole : (MAX)   3.0795 D (AVE)   2.1697 D ==
== Upol   2.4173 kJ/mol ==
  940  673 0.3365( 0.33 0.36 0.33)   -23.93-1185.05  7.87 -1175.91 0.87151 37'17
      Msd:   0.564(O)   1.725(H)   0.000(L)   0.000( )   0.000( )    94.0(   94281)
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.0918 D (AVE)   2.1702 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.0918 D (AVE)   2.1702 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.0918 D (AVE)   2.1702 D ==
==rms of dipole :  0.729E-05 D Dipole : (MAX)   3.0918 D (AVE)   2.1702 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.0918 D (AVE)   2.1702 D ==
==rms of dipole :  0.375E-06 D Dipole : (MAX)   3.0918 D (AVE)   2.1702 D ==
== Upol   2.4183 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  941  673 0.3344( 0.32 0.36 0.33)   -23.93-1185.06  7.88 -1175.92 0.87152 37'18
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.1036 D (AVE)   2.1707 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.1036 D (AVE)   2.1707 D ==
==rms of dipole :  0.419E-04 D Dipole : (MAX)   3.1036 D (AVE)   2.1707 D ==
==rms of dipole :  0.745E-05 D Dipole : (MAX)   3.1036 D (AVE)   2.1707 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.1036 D (AVE)   2.1707 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.1036 D (AVE)   2.1707 D ==
== Upol   2.4193 kJ/mol ==
  942  673 0.3329( 0.32 0.35 0.32)   -23.94-1185.06  7.88 -1175.93 0.87153 37'19
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.1151 D (AVE)   2.1712 D ==
==rms of dipole :  0.292E-03 D Dipole : (MAX)   3.1151 D (AVE)   2.1712 D ==
==rms of dipole :  0.418E-04 D Dipole : (MAX)   3.1151 D (AVE)   2.1712 D ==
==rms of dipole :  0.755E-05 D Dipole : (MAX)   3.1151 D (AVE)   2.1712 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.1151 D (AVE)   2.1712 D ==
==rms of dipole :  0.386E-06 D Dipole : (MAX)   3.1151 D (AVE)   2.1712 D ==
== Upol   2.4204 kJ/mol ==
  943  673 0.3317( 0.32 0.35 0.32)   -23.95-1185.06  7.89 -1175.93 0.87154 37'19
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.1262 D (AVE)   2.1717 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.1262 D (AVE)   2.1717 D ==
==rms of dipole :  0.419E-04 D Dipole : (MAX)   3.1262 D (AVE)   2.1717 D ==
==rms of dipole :  0.755E-05 D Dipole : (MAX)   3.1262 D (AVE)   2.1717 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.1262 D (AVE)   2.1717 D ==
==rms of dipole :  0.392E-06 D Dipole : (MAX)   3.1262 D (AVE)   2.1717 D ==
== Upol   2.4214 kJ/mol ==
  944  673 0.3307( 0.32 0.35 0.32)   -23.95-1185.07  7.89 -1175.94 0.87156 37'20
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.1368 D (AVE)   2.1722 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.1368 D (AVE)   2.1722 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.1368 D (AVE)   2.1722 D ==
==rms of dipole :  0.753E-05 D Dipole : (MAX)   3.1368 D (AVE)   2.1722 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.1368 D (AVE)   2.1722 D ==
==rms of dipole :  0.394E-06 D Dipole : (MAX)   3.1368 D (AVE)   2.1722 D ==
== Upol   2.4225 kJ/mol ==
  945  673 0.3296( 0.31 0.35 0.32)   -23.96-1185.07  7.90 -1175.95 0.87157 37'20
      Msd:   0.569(O)   1.731(H)   0.000(L)   0.000( )   0.000( )    94.0(   94316)
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.1471 D (AVE)   2.1727 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.1471 D (AVE)   2.1727 D ==
==rms of dipole :  0.423E-04 D Dipole : (MAX)   3.1471 D (AVE)   2.1727 D ==
==rms of dipole :  0.762E-05 D Dipole : (MAX)   3.1471 D (AVE)   2.1727 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.1471 D (AVE)   2.1727 D ==
==rms of dipole :  0.390E-06 D Dipole : (MAX)   3.1471 D (AVE)   2.1727 D ==
== Upol   2.4235 kJ/mol ==
  946  673 0.3282( 0.31 0.35 0.32)   -23.97-1185.07  7.90 -1175.95 0.87158 37'21
==rms of dipole :  0.829E-01 D Dipole : (MAX)   3.1570 D (AVE)   2.1732 D ==
==rms of dipole :  0.295E-03 D Dipole : (MAX)   3.1570 D (AVE)   2.1732 D ==
==rms of dipole :  0.423E-04 D Dipole : (MAX)   3.1570 D (AVE)   2.1732 D ==
==rms of dipole :  0.760E-05 D Dipole : (MAX)   3.1570 D (AVE)   2.1732 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.1570 D (AVE)   2.1732 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.1570 D (AVE)   2.1732 D ==
== Upol   2.4245 kJ/mol ==
  947  673 0.3263( 0.31 0.35 0.32)   -23.97-1185.07  7.91 -1175.95 0.87160 37'22
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.1665 D (AVE)   2.1736 D ==
==rms of dipole :  0.295E-03 D Dipole : (MAX)   3.1665 D (AVE)   2.1736 D ==
==rms of dipole :  0.425E-04 D Dipole : (MAX)   3.1665 D (AVE)   2.1736 D ==
==rms of dipole :  0.769E-05 D Dipole : (MAX)   3.1665 D (AVE)   2.1736 D ==
==rms of dipole :  0.173E-05 D Dipole : (MAX)   3.1665 D (AVE)   2.1736 D ==
==rms of dipole :  0.399E-06 D Dipole : (MAX)   3.1665 D (AVE)   2.1736 D ==
== Upol   2.4255 kJ/mol ==
  948  672 0.3244( 0.30 0.35 0.32)   -23.98-1185.06  7.91 -1175.95 0.87161 37'22
==rms of dipole :  0.828E-01 D Dipole : (MAX)   3.1756 D (AVE)   2.1741 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.1756 D (AVE)   2.1741 D ==
==rms of dipole :  0.418E-04 D Dipole : (MAX)   3.1756 D (AVE)   2.1741 D ==
==rms of dipole :  0.751E-05 D Dipole : (MAX)   3.1756 D (AVE)   2.1741 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.1756 D (AVE)   2.1741 D ==
==rms of dipole :  0.385E-06 D Dipole : (MAX)   3.1756 D (AVE)   2.1741 D ==
== Upol   2.4265 kJ/mol ==
  949  672 0.3222( 0.30 0.35 0.32)   -23.98-1185.06  7.92 -1175.95 0.87163 37'23
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.1843 D (AVE)   2.1746 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.1843 D (AVE)   2.1746 D ==
==rms of dipole :  0.419E-04 D Dipole : (MAX)   3.1843 D (AVE)   2.1746 D ==
==rms of dipole :  0.754E-05 D Dipole : (MAX)   3.1843 D (AVE)   2.1746 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.1843 D (AVE)   2.1746 D ==
==rms of dipole :  0.386E-06 D Dipole : (MAX)   3.1843 D (AVE)   2.1746 D ==
== Upol   2.4275 kJ/mol ==
  950  672 0.3200( 0.29 0.36 0.31)   -23.99-1185.05  7.92 -1175.95 0.87164 37'23
      Msd:   0.574(O)   1.737(H)   0.000(L)   0.000( )   0.000( )    94.0(   94277)
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.1925 D (AVE)   2.1750 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.1925 D (AVE)   2.1750 D ==
==rms of dipole :  0.424E-04 D Dipole : (MAX)   3.1925 D (AVE)   2.1750 D ==
==rms of dipole :  0.761E-05 D Dipole : (MAX)   3.1925 D (AVE)   2.1750 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.1925 D (AVE)   2.1750 D ==
==rms of dipole :  0.393E-06 D Dipole : (MAX)   3.1925 D (AVE)   2.1750 D ==
== Upol   2.4285 kJ/mol ==
  951  672 0.3181( 0.29 0.36 0.31)   -24.00-1185.05  7.93 -1175.95 0.87166 37'24
==rms of dipole :  0.827E-01 D Dipole : (MAX)   3.2004 D (AVE)   2.1755 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.2003 D (AVE)   2.1755 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.2003 D (AVE)   2.1755 D ==
==rms of dipole :  0.756E-05 D Dipole : (MAX)   3.2003 D (AVE)   2.1755 D ==
==rms of dipole :  0.173E-05 D Dipole : (MAX)   3.2003 D (AVE)   2.1755 D ==
==rms of dipole :  0.400E-06 D Dipole : (MAX)   3.2003 D (AVE)   2.1755 D ==
== Upol   2.4294 kJ/mol ==
  952  672 0.3165( 0.28 0.36 0.31)   -24.00-1185.04  7.93 -1175.94 0.87167 37'24
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.2078 D (AVE)   2.1759 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.2078 D (AVE)   2.1759 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.2078 D (AVE)   2.1759 D ==
==rms of dipole :  0.732E-05 D Dipole : (MAX)   3.2078 D (AVE)   2.1759 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.2078 D (AVE)   2.1759 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.2078 D (AVE)   2.1759 D ==
== Upol   2.4303 kJ/mol ==
  953  672 0.3156( 0.27 0.37 0.31)   -24.01-1185.04  7.94 -1175.94 0.87168 37'25
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.2147 D (AVE)   2.1763 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.2147 D (AVE)   2.1763 D ==
==rms of dipole :  0.401E-04 D Dipole : (MAX)   3.2147 D (AVE)   2.1763 D ==
==rms of dipole :  0.717E-05 D Dipole : (MAX)   3.2147 D (AVE)   2.1763 D ==
==rms of dipole :  0.161E-05 D Dipole : (MAX)   3.2147 D (AVE)   2.1763 D ==
==rms of dipole :  0.368E-06 D Dipole : (MAX)   3.2147 D (AVE)   2.1763 D ==
== Upol   2.4311 kJ/mol ==
  954  672 0.3157( 0.27 0.37 0.31)   -24.01-1185.03  7.95 -1175.93 0.87169 37'26
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.2213 D (AVE)   2.1767 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.2213 D (AVE)   2.1767 D ==
==rms of dipole :  0.395E-04 D Dipole : (MAX)   3.2213 D (AVE)   2.1767 D ==
==rms of dipole :  0.703E-05 D Dipole : (MAX)   3.2213 D (AVE)   2.1767 D ==
==rms of dipole :  0.156E-05 D Dipole : (MAX)   3.2213 D (AVE)   2.1767 D ==
==rms of dipole :  0.356E-06 D Dipole : (MAX)   3.2213 D (AVE)   2.1767 D ==
== Upol   2.4320 kJ/mol ==
  955  672 0.3167( 0.26 0.38 0.31)   -24.02-1185.02  7.95 -1175.92 0.87170 37'26
      Msd:   0.578(O)   1.743(H)   0.000(L)   0.000( )   0.000( )    94.0(   94261)
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.2274 D (AVE)   2.1771 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.2274 D (AVE)   2.1771 D ==
==rms of dipole :  0.408E-04 D Dipole : (MAX)   3.2274 D (AVE)   2.1771 D ==
==rms of dipole :  0.727E-05 D Dipole : (MAX)   3.2274 D (AVE)   2.1771 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.2274 D (AVE)   2.1771 D ==
==rms of dipole :  0.374E-06 D Dipole : (MAX)   3.2274 D (AVE)   2.1771 D ==
== Upol   2.4327 kJ/mol ==
  956  672 0.3190( 0.26 0.39 0.30)   -24.02-1185.02  7.96 -1175.91 0.87171 37'27
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.2330 D (AVE)   2.1775 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.2330 D (AVE)   2.1775 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.2330 D (AVE)   2.1775 D ==
==rms of dipole :  0.738E-05 D Dipole : (MAX)   3.2330 D (AVE)   2.1775 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.2330 D (AVE)   2.1775 D ==
==rms of dipole :  0.380E-06 D Dipole : (MAX)   3.2330 D (AVE)   2.1775 D ==
== Upol   2.4335 kJ/mol ==
  957  672 0.3223( 0.27 0.40 0.30)   -24.02-1185.01  7.97 -1175.91 0.87171 37'27
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.2382 D (AVE)   2.1779 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.2382 D (AVE)   2.1779 D ==
==rms of dipole :  0.411E-04 D Dipole : (MAX)   3.2382 D (AVE)   2.1779 D ==
==rms of dipole :  0.741E-05 D Dipole : (MAX)   3.2382 D (AVE)   2.1779 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.2382 D (AVE)   2.1779 D ==
==rms of dipole :  0.388E-06 D Dipole : (MAX)   3.2382 D (AVE)   2.1779 D ==
== Upol   2.4342 kJ/mol ==
  958  672 0.3258( 0.27 0.40 0.30)   -24.03-1185.01  7.97 -1175.90 0.87172 37'28
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.2428 D (AVE)   2.1783 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.2428 D (AVE)   2.1783 D ==
==rms of dipole :  0.418E-04 D Dipole : (MAX)   3.2428 D (AVE)   2.1783 D ==
==rms of dipole :  0.750E-05 D Dipole : (MAX)   3.2428 D (AVE)   2.1783 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.2428 D (AVE)   2.1783 D ==
==rms of dipole :  0.386E-06 D Dipole : (MAX)   3.2428 D (AVE)   2.1783 D ==
== Upol   2.4349 kJ/mol ==
  959  672 0.3291( 0.28 0.40 0.30)   -24.03-1185.00  7.98 -1175.89 0.87172 37'29
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.2470 D (AVE)   2.1786 D ==
==rms of dipole :  0.296E-03 D Dipole : (MAX)   3.2470 D (AVE)   2.1786 D ==
==rms of dipole :  0.422E-04 D Dipole : (MAX)   3.2470 D (AVE)   2.1786 D ==
==rms of dipole :  0.752E-05 D Dipole : (MAX)   3.2470 D (AVE)   2.1786 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.2470 D (AVE)   2.1786 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.2470 D (AVE)   2.1786 D ==
== Upol   2.4355 kJ/mol ==
  960  672 0.3315( 0.29 0.41 0.30)   -24.03-1184.99  7.99 -1175.88 0.87172 37'29
      Msd:   0.583(O)   1.749(H)   0.000(L)   0.000( )   0.000( )    94.0(   93957)
==rms of dipole :  0.823E-01 D Dipole : (MAX)   3.2507 D (AVE)   2.1790 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.2507 D (AVE)   2.1790 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.2507 D (AVE)   2.1790 D ==
==rms of dipole :  0.739E-05 D Dipole : (MAX)   3.2507 D (AVE)   2.1790 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.2507 D (AVE)   2.1790 D ==
==rms of dipole :  0.371E-06 D Dipole : (MAX)   3.2507 D (AVE)   2.1790 D ==
== Upol   2.4360 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  961  672 0.3329( 0.29 0.41 0.30)   -24.04-1184.99  7.99 -1175.87 0.87172 37'30
==rms of dipole :  0.823E-01 D Dipole : (MAX)   3.2539 D (AVE)   2.1793 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.2539 D (AVE)   2.1793 D ==
==rms of dipole :  0.394E-04 D Dipole : (MAX)   3.2539 D (AVE)   2.1793 D ==
==rms of dipole :  0.699E-05 D Dipole : (MAX)   3.2539 D (AVE)   2.1793 D ==
==rms of dipole :  0.154E-05 D Dipole : (MAX)   3.2539 D (AVE)   2.1793 D ==
==rms of dipole :  0.353E-06 D Dipole : (MAX)   3.2539 D (AVE)   2.1793 D ==
== Upol   2.4365 kJ/mol ==
  962  672 0.3332( 0.30 0.41 0.30)   -24.04-1184.98  8.00 -1175.86 0.87172 37'30
==rms of dipole :  0.822E-01 D Dipole : (MAX)   3.2565 D (AVE)   2.1796 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.2565 D (AVE)   2.1796 D ==
==rms of dipole :  0.396E-04 D Dipole : (MAX)   3.2565 D (AVE)   2.1796 D ==
==rms of dipole :  0.703E-05 D Dipole : (MAX)   3.2565 D (AVE)   2.1796 D ==
==rms of dipole :  0.158E-05 D Dipole : (MAX)   3.2565 D (AVE)   2.1796 D ==
==rms of dipole :  0.363E-06 D Dipole : (MAX)   3.2565 D (AVE)   2.1796 D ==
== Upol   2.4370 kJ/mol ==
  963  672 0.3333( 0.30 0.41 0.30)   -24.04-1184.97  8.01 -1175.85 0.87173 37'31
==rms of dipole :  0.822E-01 D Dipole : (MAX)   3.2585 D (AVE)   2.1799 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.2585 D (AVE)   2.1799 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.2585 D (AVE)   2.1799 D ==
==rms of dipole :  0.742E-05 D Dipole : (MAX)   3.2585 D (AVE)   2.1799 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.2585 D (AVE)   2.1799 D ==
==rms of dipole :  0.383E-06 D Dipole : (MAX)   3.2585 D (AVE)   2.1799 D ==
== Upol   2.4373 kJ/mol ==
  964  672 0.3333( 0.30 0.41 0.29)   -24.04-1184.96  8.02 -1175.83 0.87173 37'31
==rms of dipole :  0.821E-01 D Dipole : (MAX)   3.2600 D (AVE)   2.1802 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.2600 D (AVE)   2.1802 D ==
==rms of dipole :  0.418E-04 D Dipole : (MAX)   3.2600 D (AVE)   2.1802 D ==
==rms of dipole :  0.754E-05 D Dipole : (MAX)   3.2600 D (AVE)   2.1802 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.2600 D (AVE)   2.1802 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.2600 D (AVE)   2.1802 D ==
== Upol   2.4376 kJ/mol ==
  965  672 0.3340( 0.30 0.41 0.29)   -24.05-1184.95  8.03 -1175.82 0.87173 37'32
      Msd:   0.588(O)   1.755(H)   0.000(L)   0.000( )   0.000( )    94.0(   93784)
==rms of dipole :  0.821E-01 D Dipole : (MAX)   3.2610 D (AVE)   2.1805 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.2610 D (AVE)   2.1805 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.2610 D (AVE)   2.1805 D ==
==rms of dipole :  0.749E-05 D Dipole : (MAX)   3.2610 D (AVE)   2.1805 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.2610 D (AVE)   2.1805 D ==
==rms of dipole :  0.387E-06 D Dipole : (MAX)   3.2610 D (AVE)   2.1805 D ==
== Upol   2.4378 kJ/mol ==
  966  672 0.3359( 0.31 0.41 0.29)   -24.05-1184.95  8.03 -1175.81 0.87173 37'33
==rms of dipole :  0.820E-01 D Dipole : (MAX)   3.2613 D (AVE)   2.1807 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.2613 D (AVE)   2.1807 D ==
==rms of dipole :  0.424E-04 D Dipole : (MAX)   3.2613 D (AVE)   2.1807 D ==
==rms of dipole :  0.767E-05 D Dipole : (MAX)   3.2613 D (AVE)   2.1807 D ==
==rms of dipole :  0.174E-05 D Dipole : (MAX)   3.2613 D (AVE)   2.1807 D ==
==rms of dipole :  0.405E-06 D Dipole : (MAX)   3.2613 D (AVE)   2.1807 D ==
== Upol   2.4379 kJ/mol ==
  967  672 0.3386( 0.31 0.41 0.29)   -24.05-1184.94  8.04 -1175.79 0.87173 37'33
==rms of dipole :  0.821E-01 D Dipole : (MAX)   3.2611 D (AVE)   2.1810 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.2611 D (AVE)   2.1810 D ==
==rms of dipole :  0.427E-04 D Dipole : (MAX)   3.2611 D (AVE)   2.1810 D ==
==rms of dipole :  0.777E-05 D Dipole : (MAX)   3.2611 D (AVE)   2.1810 D ==
==rms of dipole :  0.178E-05 D Dipole : (MAX)   3.2611 D (AVE)   2.1810 D ==
==rms of dipole :  0.410E-06 D Dipole : (MAX)   3.2611 D (AVE)   2.1810 D ==
== Upol   2.4379 kJ/mol ==
  968  672 0.3422( 0.32 0.42 0.29)   -24.05-1184.94  8.05 -1175.78 0.87173 37'34
==rms of dipole :  0.821E-01 D Dipole : (MAX)   3.2603 D (AVE)   2.1812 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.2603 D (AVE)   2.1812 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.2603 D (AVE)   2.1812 D ==
==rms of dipole :  0.763E-05 D Dipole : (MAX)   3.2603 D (AVE)   2.1812 D ==
==rms of dipole :  0.171E-05 D Dipole : (MAX)   3.2603 D (AVE)   2.1812 D ==
==rms of dipole :  0.399E-06 D Dipole : (MAX)   3.2603 D (AVE)   2.1812 D ==
== Upol   2.4379 kJ/mol ==
  969  672 0.3457( 0.32 0.42 0.29)   -24.05-1184.94  8.06 -1175.77 0.87173 37'34
==rms of dipole :  0.821E-01 D Dipole : (MAX)   3.2590 D (AVE)   2.1814 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.2590 D (AVE)   2.1814 D ==
==rms of dipole :  0.412E-04 D Dipole : (MAX)   3.2590 D (AVE)   2.1814 D ==
==rms of dipole :  0.739E-05 D Dipole : (MAX)   3.2590 D (AVE)   2.1814 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.2590 D (AVE)   2.1814 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.2590 D (AVE)   2.1814 D ==
== Upol   2.4378 kJ/mol ==
  970  672 0.3492( 0.33 0.43 0.29)   -24.05-1184.94  8.07 -1175.76 0.87173 37'35
      Msd:   0.593(O)   1.762(H)   0.000(L)   0.000( )   0.000( )    94.0(   93894)
==rms of dipole :  0.821E-01 D Dipole : (MAX)   3.2609 D (AVE)   2.1816 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.2609 D (AVE)   2.1816 D ==
==rms of dipole :  0.416E-04 D Dipole : (MAX)   3.2609 D (AVE)   2.1816 D ==
==rms of dipole :  0.753E-05 D Dipole : (MAX)   3.2609 D (AVE)   2.1816 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.2609 D (AVE)   2.1816 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.2609 D (AVE)   2.1816 D ==
== Upol   2.4376 kJ/mol ==
  971  672 0.3517( 0.33 0.43 0.29)   -24.05-1184.94  8.08 -1175.74 0.87172 37'36
==rms of dipole :  0.821E-01 D Dipole : (MAX)   3.2647 D (AVE)   2.1818 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.2647 D (AVE)   2.1818 D ==
==rms of dipole :  0.421E-04 D Dipole : (MAX)   3.2647 D (AVE)   2.1818 D ==
==rms of dipole :  0.764E-05 D Dipole : (MAX)   3.2647 D (AVE)   2.1818 D ==
==rms of dipole :  0.175E-05 D Dipole : (MAX)   3.2647 D (AVE)   2.1818 D ==
==rms of dipole :  0.401E-06 D Dipole : (MAX)   3.2647 D (AVE)   2.1818 D ==
== Upol   2.4374 kJ/mol ==
  972  672 0.3533( 0.34 0.44 0.29)   -24.05-1184.93  8.09 -1175.73 0.87172 37'36
==rms of dipole :  0.820E-01 D Dipole : (MAX)   3.2682 D (AVE)   2.1819 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.2682 D (AVE)   2.1819 D ==
==rms of dipole :  0.398E-04 D Dipole : (MAX)   3.2682 D (AVE)   2.1819 D ==
==rms of dipole :  0.717E-05 D Dipole : (MAX)   3.2682 D (AVE)   2.1819 D ==
==rms of dipole :  0.159E-05 D Dipole : (MAX)   3.2682 D (AVE)   2.1819 D ==
==rms of dipole :  0.365E-06 D Dipole : (MAX)   3.2682 D (AVE)   2.1819 D ==
== Upol   2.4371 kJ/mol ==
  973  672 0.3534( 0.34 0.44 0.28)   -24.04-1184.93  8.10 -1175.72 0.87172 37'37
==rms of dipole :  0.820E-01 D Dipole : (MAX)   3.2712 D (AVE)   2.1821 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.2712 D (AVE)   2.1821 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.2712 D (AVE)   2.1821 D ==
==rms of dipole :  0.736E-05 D Dipole : (MAX)   3.2712 D (AVE)   2.1821 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.2712 D (AVE)   2.1821 D ==
==rms of dipole :  0.376E-06 D Dipole : (MAX)   3.2712 D (AVE)   2.1821 D ==
== Upol   2.4367 kJ/mol ==
  974  672 0.3523( 0.34 0.44 0.28)   -24.04-1184.93  8.10 -1175.71 0.87171 37'37
==rms of dipole :  0.819E-01 D Dipole : (MAX)   3.2738 D (AVE)   2.1822 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.2738 D (AVE)   2.1822 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.2738 D (AVE)   2.1822 D ==
==rms of dipole :  0.750E-05 D Dipole : (MAX)   3.2738 D (AVE)   2.1822 D ==
==rms of dipole :  0.168E-05 D Dipole : (MAX)   3.2738 D (AVE)   2.1822 D ==
==rms of dipole :  0.386E-06 D Dipole : (MAX)   3.2738 D (AVE)   2.1822 D ==
== Upol   2.4363 kJ/mol ==
  975  672 0.3502( 0.34 0.44 0.28)   -24.04-1184.93  8.11 -1175.70 0.87171 37'38
      Msd:   0.597(O)   1.768(H)   0.000(L)   0.000( )   0.000( )    94.0(   93911)
==rms of dipole :  0.819E-01 D Dipole : (MAX)   3.2760 D (AVE)   2.1823 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.2760 D (AVE)   2.1823 D ==
==rms of dipole :  0.420E-04 D Dipole : (MAX)   3.2760 D (AVE)   2.1823 D ==
==rms of dipole :  0.761E-05 D Dipole : (MAX)   3.2760 D (AVE)   2.1823 D ==
==rms of dipole :  0.174E-05 D Dipole : (MAX)   3.2760 D (AVE)   2.1823 D ==
==rms of dipole :  0.401E-06 D Dipole : (MAX)   3.2760 D (AVE)   2.1823 D ==
== Upol   2.4359 kJ/mol ==
  976  672 0.3473( 0.33 0.43 0.28)   -24.04-1184.93  8.12 -1175.69 0.87171 37'38
==rms of dipole :  0.818E-01 D Dipole : (MAX)   3.2779 D (AVE)   2.1824 D ==
==rms of dipole :  0.279E-03 D Dipole : (MAX)   3.2779 D (AVE)   2.1824 D ==
==rms of dipole :  0.410E-04 D Dipole : (MAX)   3.2779 D (AVE)   2.1824 D ==
==rms of dipole :  0.737E-05 D Dipole : (MAX)   3.2779 D (AVE)   2.1824 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.2779 D (AVE)   2.1824 D ==
==rms of dipole :  0.382E-06 D Dipole : (MAX)   3.2779 D (AVE)   2.1824 D ==
== Upol   2.4354 kJ/mol ==
  977  672 0.3438( 0.33 0.43 0.27)   -24.03-1184.92  8.13 -1175.67 0.87171 37'39
==rms of dipole :  0.818E-01 D Dipole : (MAX)   3.2793 D (AVE)   2.1825 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.2793 D (AVE)   2.1825 D ==
==rms of dipole :  0.400E-04 D Dipole : (MAX)   3.2793 D (AVE)   2.1825 D ==
==rms of dipole :  0.704E-05 D Dipole : (MAX)   3.2793 D (AVE)   2.1825 D ==
==rms of dipole :  0.156E-05 D Dipole : (MAX)   3.2793 D (AVE)   2.1825 D ==
==rms of dipole :  0.354E-06 D Dipole : (MAX)   3.2793 D (AVE)   2.1825 D ==
== Upol   2.4349 kJ/mol ==
  978  672 0.3404( 0.32 0.42 0.27)   -24.03-1184.92  8.14 -1175.66 0.87171 37'40
==rms of dipole :  0.818E-01 D Dipole : (MAX)   3.2804 D (AVE)   2.1825 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.2804 D (AVE)   2.1825 D ==
==rms of dipole :  0.400E-04 D Dipole : (MAX)   3.2804 D (AVE)   2.1825 D ==
==rms of dipole :  0.707E-05 D Dipole : (MAX)   3.2804 D (AVE)   2.1825 D ==
==rms of dipole :  0.157E-05 D Dipole : (MAX)   3.2804 D (AVE)   2.1825 D ==
==rms of dipole :  0.362E-06 D Dipole : (MAX)   3.2804 D (AVE)   2.1825 D ==
== Upol   2.4343 kJ/mol ==
  979  672 0.3379( 0.32 0.42 0.28)   -24.03-1184.92  8.15 -1175.65 0.87171 37'40
==rms of dipole :  0.817E-01 D Dipole : (MAX)   3.2810 D (AVE)   2.1826 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.2810 D (AVE)   2.1826 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.2810 D (AVE)   2.1826 D ==
==rms of dipole :  0.726E-05 D Dipole : (MAX)   3.2810 D (AVE)   2.1826 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.2810 D (AVE)   2.1826 D ==
==rms of dipole :  0.374E-06 D Dipole : (MAX)   3.2810 D (AVE)   2.1826 D ==
== Upol   2.4336 kJ/mol ==
  980  672 0.3367( 0.32 0.41 0.28)   -24.03-1184.92  8.15 -1175.64 0.87171 37'41
      Msd:   0.602(O)   1.774(H)   0.000(L)   0.000( )   0.000( )    94.0(   94021)
==rms of dipole :  0.817E-01 D Dipole : (MAX)   3.2813 D (AVE)   2.1826 D ==
==rms of dipole :  0.284E-03 D Dipole : (MAX)   3.2813 D (AVE)   2.1826 D ==
==rms of dipole :  0.405E-04 D Dipole : (MAX)   3.2813 D (AVE)   2.1826 D ==
==rms of dipole :  0.725E-05 D Dipole : (MAX)   3.2813 D (AVE)   2.1826 D ==
==rms of dipole :  0.163E-05 D Dipole : (MAX)   3.2813 D (AVE)   2.1826 D ==
==rms of dipole :  0.371E-06 D Dipole : (MAX)   3.2813 D (AVE)   2.1826 D ==
== Upol   2.4329 kJ/mol ==
== FIPC water model                                             (END=  1000) ==
+  00K steps ----------------------------------------------------------- Hour=15
 STEP Temp  Prss.(  Px   Py   Pz ) U(Coul.) U(srt)  U(3p) E(total) Density mn'sc
  981  672 0.3369( 0.32 0.41 0.28)   -24.02-1184.93  8.16 -1175.62 0.87171 37'41
==rms of dipole :  0.817E-01 D Dipole : (MAX)   3.2812 D (AVE)   2.1826 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.2812 D (AVE)   2.1826 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.2812 D (AVE)   2.1826 D ==
==rms of dipole :  0.745E-05 D Dipole : (MAX)   3.2812 D (AVE)   2.1826 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.2812 D (AVE)   2.1826 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.2812 D (AVE)   2.1826 D ==
== Upol   2.4321 kJ/mol ==
  982  672 0.3380( 0.33 0.40 0.28)   -24.02-1184.93  8.17 -1175.61 0.87171 37'42
==rms of dipole :  0.817E-01 D Dipole : (MAX)   3.2807 D (AVE)   2.1826 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.2807 D (AVE)   2.1826 D ==
==rms of dipole :  0.421E-04 D Dipole : (MAX)   3.2807 D (AVE)   2.1826 D ==
==rms of dipole :  0.763E-05 D Dipole : (MAX)   3.2807 D (AVE)   2.1826 D ==
==rms of dipole :  0.173E-05 D Dipole : (MAX)   3.2807 D (AVE)   2.1826 D ==
==rms of dipole :  0.397E-06 D Dipole : (MAX)   3.2807 D (AVE)   2.1826 D ==
== Upol   2.4313 kJ/mol ==
  983  672 0.3401( 0.33 0.40 0.29)   -24.01-1184.93  8.18 -1175.61 0.87171 37'43
==rms of dipole :  0.818E-01 D Dipole : (MAX)   3.2798 D (AVE)   2.1825 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.2798 D (AVE)   2.1825 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.2798 D (AVE)   2.1825 D ==
==rms of dipole :  0.765E-05 D Dipole : (MAX)   3.2798 D (AVE)   2.1825 D ==
==rms of dipole :  0.174E-05 D Dipole : (MAX)   3.2798 D (AVE)   2.1825 D ==
==rms of dipole :  0.402E-06 D Dipole : (MAX)   3.2798 D (AVE)   2.1825 D ==
== Upol   2.4304 kJ/mol ==
  984  672 0.3422( 0.34 0.39 0.29)   -24.01-1184.94  8.18 -1175.60 0.87171 37'43
==rms of dipole :  0.818E-01 D Dipole : (MAX)   3.2785 D (AVE)   2.1825 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.2785 D (AVE)   2.1825 D ==
==rms of dipole :  0.417E-04 D Dipole : (MAX)   3.2785 D (AVE)   2.1825 D ==
==rms of dipole :  0.743E-05 D Dipole : (MAX)   3.2785 D (AVE)   2.1825 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.2785 D (AVE)   2.1825 D ==
==rms of dipole :  0.379E-06 D Dipole : (MAX)   3.2785 D (AVE)   2.1825 D ==
== Upol   2.4294 kJ/mol ==
  985  672 0.3443( 0.35 0.39 0.30)   -24.00-1184.94  8.19 -1175.59 0.87171 37'44
      Msd:   0.607(O)   1.780(H)   0.000(L)   0.000( )   0.000( )    94.0(   94081)
==rms of dipole :  0.818E-01 D Dipole : (MAX)   3.2768 D (AVE)   2.1824 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.2768 D (AVE)   2.1824 D ==
==rms of dipole :  0.419E-04 D Dipole : (MAX)   3.2768 D (AVE)   2.1824 D ==
==rms of dipole :  0.747E-05 D Dipole : (MAX)   3.2768 D (AVE)   2.1824 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.2768 D (AVE)   2.1824 D ==
==rms of dipole :  0.380E-06 D Dipole : (MAX)   3.2768 D (AVE)   2.1824 D ==
== Upol   2.4284 kJ/mol ==
  986  672 0.3463( 0.35 0.39 0.30)   -24.00-1184.95  8.19 -1175.58 0.87170 37'44
==rms of dipole :  0.819E-01 D Dipole : (MAX)   3.2748 D (AVE)   2.1823 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.2748 D (AVE)   2.1823 D ==
==rms of dipole :  0.419E-04 D Dipole : (MAX)   3.2748 D (AVE)   2.1823 D ==
==rms of dipole :  0.745E-05 D Dipole : (MAX)   3.2748 D (AVE)   2.1823 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.2748 D (AVE)   2.1823 D ==
==rms of dipole :  0.381E-06 D Dipole : (MAX)   3.2748 D (AVE)   2.1823 D ==
== Upol   2.4272 kJ/mol ==
  987  672 0.3486( 0.35 0.39 0.31)   -23.99-1184.95  8.20 -1175.58 0.87170 37'45
==rms of dipole :  0.819E-01 D Dipole : (MAX)   3.2723 D (AVE)   2.1822 D ==
==rms of dipole :  0.291E-03 D Dipole : (MAX)   3.2723 D (AVE)   2.1822 D ==
==rms of dipole :  0.415E-04 D Dipole : (MAX)   3.2723 D (AVE)   2.1822 D ==
==rms of dipole :  0.740E-05 D Dipole : (MAX)   3.2723 D (AVE)   2.1822 D ==
==rms of dipole :  0.165E-05 D Dipole : (MAX)   3.2723 D (AVE)   2.1822 D ==
==rms of dipole :  0.378E-06 D Dipole : (MAX)   3.2723 D (AVE)   2.1822 D ==
== Upol   2.4260 kJ/mol ==
  988  672 0.3515( 0.35 0.39 0.31)   -23.98-1184.96  8.20 -1175.57 0.87169 37'46
==rms of dipole :  0.820E-01 D Dipole : (MAX)   3.2695 D (AVE)   2.1821 D ==
==rms of dipole :  0.293E-03 D Dipole : (MAX)   3.2695 D (AVE)   2.1821 D ==
==rms of dipole :  0.428E-04 D Dipole : (MAX)   3.2695 D (AVE)   2.1821 D ==
==rms of dipole :  0.766E-05 D Dipole : (MAX)   3.2695 D (AVE)   2.1821 D ==
==rms of dipole :  0.172E-05 D Dipole : (MAX)   3.2695 D (AVE)   2.1821 D ==
==rms of dipole :  0.392E-06 D Dipole : (MAX)   3.2695 D (AVE)   2.1821 D ==
== Upol   2.4248 kJ/mol ==
  989  672 0.3550( 0.36 0.39 0.32)   -23.98-1184.97  8.21 -1175.56 0.87168 37'46
==rms of dipole :  0.821E-01 D Dipole : (MAX)   3.2663 D (AVE)   2.1820 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.2663 D (AVE)   2.1820 D ==
==rms of dipole :  0.427E-04 D Dipole : (MAX)   3.2663 D (AVE)   2.1820 D ==
==rms of dipole :  0.771E-05 D Dipole : (MAX)   3.2663 D (AVE)   2.1820 D ==
==rms of dipole :  0.176E-05 D Dipole : (MAX)   3.2663 D (AVE)   2.1820 D ==
==rms of dipole :  0.403E-06 D Dipole : (MAX)   3.2663 D (AVE)   2.1820 D ==
== Upol   2.4235 kJ/mol ==
  990  672 0.3589( 0.36 0.40 0.32)   -23.97-1184.97  8.21 -1175.56 0.87168 37'47
      Msd:   0.612(O)   1.786(H)   0.000(L)   0.000( )   0.000( )    94.1(   94192)
==rms of dipole :  0.821E-01 D Dipole : (MAX)   3.2628 D (AVE)   2.1818 D ==
==rms of dipole :  0.290E-03 D Dipole : (MAX)   3.2628 D (AVE)   2.1818 D ==
==rms of dipole :  0.431E-04 D Dipole : (MAX)   3.2628 D (AVE)   2.1818 D ==
==rms of dipole :  0.779E-05 D Dipole : (MAX)   3.2628 D (AVE)   2.1818 D ==
==rms of dipole :  0.180E-05 D Dipole : (MAX)   3.2628 D (AVE)   2.1818 D ==
==rms of dipole :  0.418E-06 D Dipole : (MAX)   3.2628 D (AVE)   2.1818 D ==
== Upol   2.4221 kJ/mol ==
  991  672 0.3634( 0.36 0.40 0.33)   -23.96-1184.98  8.22 -1175.55 0.87166 37'47
==rms of dipole :  0.822E-01 D Dipole : (MAX)   3.2589 D (AVE)   2.1817 D ==
==rms of dipole :  0.287E-03 D Dipole : (MAX)   3.2589 D (AVE)   2.1817 D ==
==rms of dipole :  0.420E-04 D Dipole : (MAX)   3.2589 D (AVE)   2.1817 D ==
==rms of dipole :  0.760E-05 D Dipole : (MAX)   3.2589 D (AVE)   2.1817 D ==
==rms of dipole :  0.172E-05 D Dipole : (MAX)   3.2589 D (AVE)   2.1817 D ==
==rms of dipole :  0.402E-06 D Dipole : (MAX)   3.2589 D (AVE)   2.1817 D ==
== Upol   2.4206 kJ/mol ==
  992  672 0.3679( 0.36 0.41 0.34)   -23.95-1184.98  8.22 -1175.55 0.87165 37'48
==rms of dipole :  0.823E-01 D Dipole : (MAX)   3.2546 D (AVE)   2.1815 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.2546 D (AVE)   2.1815 D ==
==rms of dipole :  0.420E-04 D Dipole : (MAX)   3.2546 D (AVE)   2.1815 D ==
==rms of dipole :  0.753E-05 D Dipole : (MAX)   3.2546 D (AVE)   2.1815 D ==
==rms of dipole :  0.170E-05 D Dipole : (MAX)   3.2546 D (AVE)   2.1815 D ==
==rms of dipole :  0.389E-06 D Dipole : (MAX)   3.2546 D (AVE)   2.1815 D ==
== Upol   2.4192 kJ/mol ==
  993  672 0.3719( 0.36 0.41 0.34)   -23.95-1184.99  8.22 -1175.54 0.87164 37'48
==rms of dipole :  0.823E-01 D Dipole : (MAX)   3.2499 D (AVE)   2.1813 D ==
==rms of dipole :  0.289E-03 D Dipole : (MAX)   3.2499 D (AVE)   2.1813 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.2499 D (AVE)   2.1813 D ==
==rms of dipole :  0.739E-05 D Dipole : (MAX)   3.2499 D (AVE)   2.1813 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.2499 D (AVE)   2.1813 D ==
==rms of dipole :  0.376E-06 D Dipole : (MAX)   3.2499 D (AVE)   2.1813 D ==
== Upol   2.4176 kJ/mol ==
  994  672 0.3752( 0.36 0.41 0.35)   -23.94-1184.99  8.22 -1175.53 0.87163 37'49
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.2449 D (AVE)   2.1811 D ==
==rms of dipole :  0.286E-03 D Dipole : (MAX)   3.2449 D (AVE)   2.1811 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.2449 D (AVE)   2.1811 D ==
==rms of dipole :  0.734E-05 D Dipole : (MAX)   3.2449 D (AVE)   2.1811 D ==
==rms of dipole :  0.164E-05 D Dipole : (MAX)   3.2449 D (AVE)   2.1811 D ==
==rms of dipole :  0.376E-06 D Dipole : (MAX)   3.2449 D (AVE)   2.1811 D ==
== Upol   2.4161 kJ/mol ==
  995  672 0.3780( 0.36 0.42 0.36)   -23.93-1184.99  8.22 -1175.53 0.87161 37'50
      Msd:   0.617(O)   1.792(H)   0.000(L)   0.000( )   0.000( )    94.1(   94205)
==rms of dipole :  0.824E-01 D Dipole : (MAX)   3.2395 D (AVE)   2.1809 D ==
==rms of dipole :  0.282E-03 D Dipole : (MAX)   3.2395 D (AVE)   2.1809 D ==
==rms of dipole :  0.402E-04 D Dipole : (MAX)   3.2395 D (AVE)   2.1809 D ==
==rms of dipole :  0.716E-05 D Dipole : (MAX)   3.2395 D (AVE)   2.1809 D ==
==rms of dipole :  0.158E-05 D Dipole : (MAX)   3.2395 D (AVE)   2.1809 D ==
==rms of dipole :  0.364E-06 D Dipole : (MAX)   3.2395 D (AVE)   2.1809 D ==
== Upol   2.4145 kJ/mol ==
  996  672 0.3798( 0.36 0.41 0.36)   -23.92-1184.99  8.22 -1175.52 0.87160 37'50
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.2338 D (AVE)   2.1807 D ==
==rms of dipole :  0.281E-03 D Dipole : (MAX)   3.2338 D (AVE)   2.1807 D ==
==rms of dipole :  0.404E-04 D Dipole : (MAX)   3.2338 D (AVE)   2.1807 D ==
==rms of dipole :  0.724E-05 D Dipole : (MAX)   3.2338 D (AVE)   2.1807 D ==
==rms of dipole :  0.162E-05 D Dipole : (MAX)   3.2338 D (AVE)   2.1807 D ==
==rms of dipole :  0.372E-06 D Dipole : (MAX)   3.2338 D (AVE)   2.1807 D ==
== Upol   2.4130 kJ/mol ==
  997  672 0.3810( 0.36 0.41 0.37)   -23.91-1184.99  8.22 -1175.51 0.87159 37'51
==rms of dipole :  0.825E-01 D Dipole : (MAX)   3.2277 D (AVE)   2.1804 D ==
==rms of dipole :  0.283E-03 D Dipole : (MAX)   3.2277 D (AVE)   2.1804 D ==
==rms of dipole :  0.407E-04 D Dipole : (MAX)   3.2277 D (AVE)   2.1804 D ==
==rms of dipole :  0.732E-05 D Dipole : (MAX)   3.2277 D (AVE)   2.1804 D ==
==rms of dipole :  0.166E-05 D Dipole : (MAX)   3.2277 D (AVE)   2.1804 D ==
==rms of dipole :  0.384E-06 D Dipole : (MAX)   3.2277 D (AVE)   2.1804 D ==
== Upol   2.4114 kJ/mol ==
  998  672 0.3816( 0.36 0.41 0.37)   -23.90-1184.99  8.22 -1175.51 0.87158 37'51
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.2213 D (AVE)   2.1802 D ==
==rms of dipole :  0.285E-03 D Dipole : (MAX)   3.2213 D (AVE)   2.1802 D ==
==rms of dipole :  0.414E-04 D Dipole : (MAX)   3.2213 D (AVE)   2.1802 D ==
==rms of dipole :  0.749E-05 D Dipole : (MAX)   3.2213 D (AVE)   2.1802 D ==
==rms of dipole :  0.169E-05 D Dipole : (MAX)   3.2213 D (AVE)   2.1802 D ==
==rms of dipole :  0.394E-06 D Dipole : (MAX)   3.2213 D (AVE)   2.1802 D ==
== Upol   2.4097 kJ/mol ==
  999  672 0.3817( 0.37 0.41 0.37)   -23.89-1184.99  8.22 -1175.50 0.87157 37'52
==rms of dipole :  0.826E-01 D Dipole : (MAX)   3.2146 D (AVE)   2.1799 D ==
==rms of dipole :  0.288E-03 D Dipole : (MAX)   3.2146 D (AVE)   2.1799 D ==
==rms of dipole :  0.413E-04 D Dipole : (MAX)   3.2146 D (AVE)   2.1799 D ==
==rms of dipole :  0.739E-05 D Dipole : (MAX)   3.2146 D (AVE)   2.1799 D ==
==rms of dipole :  0.167E-05 D Dipole : (MAX)   3.2146 D (AVE)   2.1799 D ==
==rms of dipole :  0.386E-06 D Dipole : (MAX)   3.2146 D (AVE)   2.1799 D ==
== Upol   2.4081 kJ/mol ==
 1000  672 0.3814( 0.37 0.40 0.38)   -23.89-1184.99  8.22 -1175.49 0.87156 37'53
      Msd:   0.621(O)   1.798(H)   0.000(L)   0.000( )   0.000( )    94.1(   93836)
--------------------------------------------------------------------------------
 Avr   672 0.3540( 0.35 0.37 0.34)   -23.92-1184.99  7.98 -1175.76 0.87178
 Std     0 0.0216( 0.04 0.04 0.05)     0.10    0.04  0.14     0.13 0.00022
--------------------------------------------------------------------------------
 Temperatures: O : 655 H : 681
--------------------------------------------------------------------------------
===============  Files were updated  =============  End=  1000  ===============
<<<=====  FIPC water model                                              ====>>>

   =========================================================================
    ===== Started at 15:28: 4 on 11/19, finished at 15:37:53 on 11/19 =====
   =========================================================================
