%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:
        
1 1
O 0.109539 0.033622 -1.783281
Co -0.002256 -0.000533 0.032975
N -1.938292 -0.44673 -0.327825
N -0.143108 -0.044504 2.222796
N 1.964766 0.455233 -0.078209
N -0.437712 1.959034 -0.19228
N 0.467534 -1.949985 -0.210683
H -2.298278 -1.371837 -0.089608
H -2.666794 0.22503 -0.083283
H -1.752672 -0.399006 -1.351091
H 0.748838 0.165799 2.672592
H -0.812929 0.632076 2.590716
H -0.433828 -0.954965 2.580963
H 1.895709 0.442629 -1.11768
H 2.292724 1.371868 0.22912
H 2.662878 -0.225359 0.223415
H -0.339276 1.854466 -1.223489
H -1.375099 2.300154 0.024493
H 0.218567 2.664881 0.143509
H 0.506451 -1.802705 -1.24067
H 1.369001 -2.298096 0.118594
H -0.223019 -2.670858 0.001749

-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


