
echo

start h2o-occup-1

memory 1000 mb

geometry units au noautosym noautoz
 O  0.00000000     0.00000000     0.23766060
 H -1.43910775     0.00000000    -0.89373030
 H  1.43910775     0.00000000    -0.89373030
end

basis
 O library 6-31g*
 H library 6-31g*
end

occup 
 7 0 
 1.75 
 0.25 
 2.0
 2.0
 2.0
 1.0
 1.0
end

dft
 print "final vectors analysis"
 xc xpbe96 cpbe96
end
task dft 
