Help for DeFT work?



 Dear CCL'ers,
 I'm a graduate student majoring in computational chemistry. I'm using
 the DeFT program to calculate properties of some molecular systems.
 I've compiled the DeFT in both SGI and PC-LINUX boxes and tested with
 a simple di-water system. Surprisingly, I've found the energy of the
 system increases during the optimization process. I included my input
 file in this mail, and the bases I used were copied from DGauss basis
 sets in OSC.
 The input file is:
 H2o-H2o
 zmat ang
     h
     o  1 0.9758
     h  2 0.9898  1  105.1993
     o  3 1.8913  2  174.9816   1  180.000
     h  4 0.9779  3  107.4788   2  -56.6743
     h  4 0.9779  3  107.4788   2   56.6743
 end
 runtype start opti
 potential mixb
 grid fine
 maxg 100
 maxi 100
 econ .00000001
 gconv .00001
 end
 H A1
 O A1
 H A1
 O A1
 H A1
 H A1
 H DZVP
 O DZVP
 H DZVP
 O DZVP
 H DZVP
 H DZVP
 end
 Can someone kindly tell me where I've made the mistake?
 Thanks
 Sincerely
 Hao Hu
 --
    _______________________________________________________________________
      Hao Hu
      2-615, West Campus, USTC    Email: hao (- at -) iris.bio.ustc.edu.cn
      Hefei, Anhui 230026         WWW  : http://www3.east.cn.net/intro/hao
      P.R.China                   Tel  : 0551-3603754
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