# ================================================================

# NWChem input file made in Gabedit

# ================================================================
charge 0
geometry
C -1.073036 1.227932 0.000904
C 0.147622 1.748729 -0.000298
N 1.275729 0.953305 -0.001293
C 1.175640 -0.486540 -0.001068
N -0.165226 -1.033145 0.000250
C -1.149963 -0.231942 0.001109
O 2.162809 -1.167147 -0.001941
N -2.449037 -0.813170 0.002391
H -2.512757 -1.819610 0.002542
H -3.262742 -0.223772 0.003108
H 0.306510 2.827196 -0.000546
H -1.949967 1.849538 0.001678
H 2.213940 1.334886 -0.002216
end
basis "ao basis" spherical
* library 6-31G
end
dft
mult 1
XC B3LYP
end
tddft
cis
nroots 8 # the number of excited states to be calculated.
# nosinglet
# notriplet
# maxvecs 1000 # it is the maximum number of trial vectors that the calculation
is allowed to hold
# thresh 1e-4
# maxiter 100
# freeze atomic # To exclude the atom-like core regions
# freeze 10
# the number of lowest-lying occupied orbitals be excluded
# freeze virtual 5
# to freeze the top 5 virtual orbitals
end #tddft
task TDDFT freq