%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 0.66064109 0.07051017 0.15618522
H 0.99714379 -0.35650126 0.96466031
Mo -1.16230103 0.20323629 -0.24656691
S -2.14333857 -1.83934727 -0.09990733
S -2.28470085 1.10099464 1.51108833
S -1.77256857 1.25315799 -2.21704209
H -2.9444929 -1.76482247 1.01644606
H -3.03256207 0.0628368 2.01762691
H -3.1255579 1.16793383 -2.18082106

-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


