%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

2 1
O -1.43605829 0.790069 -0.03617079
C -2.64996394 0.06852517 -0.079256
H -2.74710683 -0.5581226 -0.98203195
H -2.81652679 -0.5524992 0.81545935
H -3.45536629 0.81288616 -0.11483567
Co 0.24144374 -0.01382922 0.02196013
N 0.15904634 0.22915768 2.03614643
N 2.25352059 -0.721945 0.08725721
N 0.16008348 -0.11945804 -2.00372527
N 0.84221236 1.92968758 -0.14417174
N -0.47512695 -1.91097465 0.1769566
H 0.07573374 -0.61363855 2.61123695
H 0.91683617 0.76990286 2.46170808
H -0.70513458 0.76708829 2.17237575
H 2.49483084 -1.36023442 -0.67585716
H 2.94215886 0.03321103 0.02862744
H 2.48558218 -1.22683853 0.94704609
H -0.65099079 0.45958484 -2.24997168
H 0.96314024 0.26116712 -2.51194921
H -0.00637392 -1.04188466 -2.41544812
H -0.05729141 2.42784375 -0.14595981
H 1.40188831 2.322679 0.61726509
H 1.32759431 2.19540761 -1.00522733
H -1.16836027 -2.11574285 -0.54834322
H 0.23017836 -2.6508896 0.11332365
H -0.97655545 -2.07769175 1.05384218

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-31+g*
****
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd
*******************

-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd


