%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:

1 1
S 0.97757422 0.31772137 0.07836382
H 1.54947354 -0.67170876 0.80560306
H 1.32866772 -0.19059378 -1.12706967
Mo -1.46661149 0.17500223 0.23190139
S -2.39820594 -1.85995916 0.43940775
S -2.31873667 1.78243551 1.60497823
S -1.84575978 0.91963965 -1.85483031
H -2.19481525 -2.47474474 -0.75730637
H -2.76691757 0.95742774 2.58929761
H -3.20004819 0.94277864 -2.01119187

-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


