echo
start h2o_fukui
title "Reactivity for H2O from HF-SCF optimized geometry"
charge 0
geometry units angstroms print xyz nocenter
O 0.00000000 0.00000000 -0.09938506
H 0.75408596 0.00000000 0.47402192
H -0.75408596 0.00000000 0.47402192
end
basis
* library 6-31G*
end
task scf energy
charge 1
dft
xc b3lyp
mult 2
fukui
print "Fukui information"
end
task dft energy
How can I get the atomic coordinates for "task dft energy" second job?
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