%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
N 0.01081079 0.03985857 2.068807
H -0.59413954 0.7235962 2.5243551
H 0.63208366 -0.40867513 2.74124227
Mo 0.16196041 -0.19517041 0.17184199
S -1.98527597 -0.38941608 -0.66463421
S 0.85514359 1.74837876 -0.81472448
S 1.52489411 -1.95014624 -0.38155661
H -1.99926296 0.53498278 -1.66275626
H 2.15443517 1.91458281 -0.4366046
H 1.69771574 -1.84819924 -1.72836221

-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


