Try out if the system converges at a smaller basis set (e.g. 3-21G) and then project it to the
larger one. The "iterations 1" statement also might be the problem.
basis "small"
* library 3-21G*
end
basis "large"
* library 6-311++G**
end
set "ao basis" "small"
dft
xc b3lyp
convergence nolevelshifting
mult 2
cdft 1 10 charge -0.2
cdft 11 11 charge 0.2
vectors input atomic output "small.mos"
end
task dft
set "ao basis" "large"
dft
xc b3lyp
convergence nolevelshifting
mult 2
cdft 1 10 charge -0.2
cdft 11 11 charge 0.2
vectors input project "small" "small.mos" output "large.mos"
end
task dft optimize
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