I tried the command you suggested, and though the differences in alpha and beta energies are closer, the beta energies are still lower. Also, the orbital ordering is still incorrect. Here is my input file:
start vonc-job9
ECHO
ECCE_PRINT /dtemp/bock788/VONc-/VONc-job9/ecce-job9.out
charge -1
geometry units angstroms
C -0.71626194 4.19519869 -0.02119701
C 0.71626194 -4.19519869 -0.02119701
C -4.19519869 -0.71626194 -0.02119701
C 4.19519869 0.71626194 -0.02119701
C -0.71626194 -4.19519869 -0.02119701
C 0.71626194 4.19519869 -0.02119701
C -4.19519869 0.71626194 -0.02119701
C 4.19519869 -0.71626194 -0.02119701
C -1.13211078 2.79954621 0.00269202
C 1.13211078 -2.79954621 0.00269202
C -2.79954621 -1.13211078 0.00269202
C 2.79954621 1.13211078 0.00269202
C -1.13211078 -2.79954621 0.00269202
C 1.13211078 2.79954621 0.00269202
C -2.79954621 1.13211078 0.00269202
C 2.79954621 -1.13211078 0.00269202
V 0.00000000 0.00000000 0.60342645
O 0.00000000 0.00000000 2.20246961
N 0.00000000 -1.95678978 0.01955270
N 0.00000000 1.95678978 0.01955270
N 1.95678978 0.00000000 0.01955270
N -1.95678978 0.00000000 0.01955270
N -2.41510773 2.41510773 -0.00363667
N 2.41510773 -2.41510773 -0.00363667
N -2.41510773 -2.41510773 -0.00363667
N 2.41510773 2.41510773 -0.00363667
C 5.37623912 1.44243179 -0.06713008
C -5.37623912 -1.44243179 -0.06713008
C -1.44243179 5.37623912 -0.06713008
C 1.44243179 -5.37623912 -0.06713008
C 5.37623912 -1.44243179 -0.06713008
C -5.37623912 1.44243179 -0.06713008
C -1.44243179 -5.37623912 -0.06713008
C 1.44243179 5.37623912 -0.06713008
C 6.62965600 -0.72584954 -0.11760692
C -6.62965600 0.72584954 -0.11760692
C 0.72584954 6.62965600 -0.11760692
C -0.72584954 -6.62965600 -0.11760692
C 6.62965600 0.72584954 -0.11760692
C -6.62965600 -0.72584954 -0.11760692
C 0.72584954 -6.62965600 -0.11760692
C -0.72584954 6.62965600 -0.11760692
H 5.36421393 2.52847583 -0.06684708
H -5.36421393 -2.52847583 -0.06684708
H -2.52847583 5.36421393 -0.06684708
H 2.52847583 -5.36421393 -0.06684708
H 5.36421393 -2.52847583 -0.06684708
H -5.36421393 2.52847583 -0.06684708
H -2.52847583 -5.36421393 -0.06684708
H 2.52847583 5.36421393 -0.06684708
C -1.41053245 7.87113788 -0.16721340
C 1.41053245 -7.87113788 -0.16721340
C -7.87113788 -1.41053245 -0.16721340
C 7.87113788 1.41053245 -0.16721340
C -1.41053245 -7.87113788 -0.16721340
C 1.41053245 7.87113788 -0.16721340
C -7.87113788 1.41053245 -0.16721340
C 7.87113788 -1.41053245 -0.16721340
C -0.70582262 9.08693248 -0.21429610
C 0.70582262 -9.08693248 -0.21429610
C -9.08693248 -0.70582262 -0.21429610
C 9.08693248 0.70582262 -0.21429610
C -0.70582262 -9.08693248 -0.21429610
C 0.70582262 9.08693248 -0.21429610
C -9.08693248 0.70582262 -0.21429610
C 9.08693248 -0.70582262 -0.21429610
H -1.24827740 10.02811156 -0.25038830
H 1.24827740 -10.02811156 -0.25038830
H -10.02811156 -1.24827740 -0.25038830
H 10.02811156 1.24827740 -0.25038830
H -1.24827740 -10.02811156 -0.25038830
H 1.24827740 10.02811156 -0.25038830
H -10.02811156 1.24827740 -0.25038830
H 10.02811156 -1.24827740 -0.25038830
H -7.87393888 -2.49828639 -0.16728256
H 7.87393888 2.49828639 -0.16728256
H 2.49828639 -7.87393888 -0.16728256
H -2.49828639 7.87393888 -0.16728256
H -7.87393888 2.49828639 -0.16728256
H 7.87393888 -2.49828639 -0.16728256
H 2.49828639 7.87393888 -0.16728256
H -2.49828639 -7.87393888 -0.16728256
Symmetry C4v print
end
basis spherical
V library 6-31g
end
driver
maxiter 1000
end
dft
vectors max_ovl
cgmin
iterations 1000
mult 3
xc pbe0
end
task dft energy
dft
nocgmin
end
property
dipole
end
task dft property
Thanks!
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