%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
C 0.76703352 -0.00126585 0.00011428
C 1.98579552 0.15068016 0.00006714
H 3.04852227 0.27326366 0.0000701
Mo -1.22223017 -0.3720951 -0.00008311
S -1.83888446 -2.58874713 -0.00037879
S -2.18560625 0.75616143 1.70683767
S -2.1853436 0.75651388 -1.70690224
H -3.19624218 -2.55629797 0.00017046
H -2.91865216 1.74017181 1.08472242
H -2.91946349 1.73961383 -1.08461849

-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


