%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:

0 1
O -1.26664723 1.43459861 0.11246012
C -2.68954782 1.30904691 0.07516951
H -3.03075236 0.69662198 0.91786141
H -3.10972166 2.31674887 0.1520389
H -2.99721191 0.8469522 -0.87004876
Mo 0.12046751 0.21338938 0.0333534
S 2.30953151 0.98862871 0.13854137
S -0.27584547 -1.41748835 1.56499817
S -0.21649126 -1.1326309 -1.76586525
H 3.00687439 -0.17091 0.05209347
H -0.59804727 -2.5349312 0.82746616
H -0.56137342 -2.35803521 -1.24060551

-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


