start li
title "li"
charge +1
geometry units au
Li 17.8063 2.9677 0.0000
Li 19.2901 4.4516 1.4839
Li 20.7740 2.9677 0.0000
Li 22.2578 4.4516 1.4839
Li 23.7417 2.9677 0.0000
Li 25.2255 4.4516 1.4839
Li 17.8063 5.9354 0.0000
Li+ 19.2901 7.4193 1.4839
Li 20.7740 5.9354 0.0000
Li 22.2578 7.4193 1.4839
Li 23.7417 5.9354 0.0000
Li 25.2255 7.4193 1.4839
Li 17.8063 8.9031 0.0000
Li 19.2901 10.3870 1.4839
Li 20.7740 8.9031 0.0000
Li 22.2578 10.3870 1.4839
Li 23.7417 8.9031 0.0000
Li 25.2255 10.3870 1.4839
end
dft
xc B3LYP
odft
mult 2
end
basis
* library 6-311++g**
end
task dft energy