%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 0.98378863 0.16345146 0.02028899
H 1.15603508 -0.47161638 1.20965931
Mo -1.28787509 0.20249947 -0.25548184
S -2.17008292 -1.89603072 -0.1214396
S -2.31830389 1.16763424 1.5351825
S -1.89198019 1.23001358 -2.20909184
H -2.98441997 -1.79674266 0.97631625
H -3.07766 0.13569773 2.02163934
H -3.24956055 1.163092 -2.20565496

-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


