%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
Si 1.05435247 0.10967525 -0.00001896
H 1.47702954 1.53667044 0.00002382
H 1.61999959 -0.55665096 1.21334048
H 1.62001043 -0.55658429 -1.21340681
Mo -1.44489661 -0.38865441 0.00001419
S -1.98527793 -2.61879828 -0.00007369
S -2.33171352 0.77043423 1.71909839
S -2.33173623 0.77043941 -1.71903973
H -3.34310752 -2.66544339 -0.00002093
H -3.08659121 1.74852197 1.11331775
H -3.08677202 1.74838975 -1.11323505

-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


