%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
S -0.48979036 -2.05739933 0.14395889
C 1.15555739 -2.90340551 0.08875463
H 1.76643512 -2.57578023 0.93403421
H 0.97585332 -3.98002032 0.15386949
H 1.66002456 -2.66602352 -0.85155514
Mo -0.20915976 0.17768993 0.01595008
S -2.21231817 1.29594784 0.07919405
S 1.24382709 0.85183136 1.64971964
S 1.0353717 0.67889775 -1.83731868
H -1.83355007 2.59854565 -0.00911338
H 2.25312466 1.42186239 0.91915074
H 2.12109653 1.31198098 -1.29164451

-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


