#! /bin/sh
$AMSBIN/ams <<eor
System
atoms
O 2.698990442000 0.000000000000 -0.000314732000
H 1.927785302000 0.000000000000 -0.591074192000
H 3.470195581000 0.000000000000 -0.591074192000
end
end
Task SinglePoint
Engine ADF
dimpar
GROUP mol2
3
O -0.801009558000 0.000000000000 -0.000314732000 pol=5.7494 char=-0.7134114435520156
H -1.572214698000 -0.000000000000 -0.591074192000 pol=2.7927 char=0.3567057217727492
H -0.029804419000 -0.000000000000 -0.591074192000 pol=2.7927 char=0.3567057217727492
SUBEND
end
dimqm
drf
end
basis
core Large
type TZP
end
symmetry NOSYM
Relativity
Level None
End
EndEngine
eor