%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 1
C 1.744855 0.051298 -0.0008
N 0.587487 0.024041 -0.000684
H 2.821588 0.07365 -0.000768
Mo -1.474105 -0.03305 0.000056
S -1.52518 -2.271252 0.002047
S -2.436023 0.537791 1.98748
S -2.437611 0.534233 -1.987694
H -2.84688 -2.608937 0.002641
H -2.818683 1.793722 1.625502
H -2.820396 1.790611 -1.627486

-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


