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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
N 0.503767 0.614129 -0.001235
C 1.495266 1.305142 -0.001166
S 2.816805 2.167573 -0.001603
Mo -1.28218 -0.135952 -0.000386
S -1.513915 -2.432216 -0.002693
S -2.48113 0.772926 1.689952
S -2.483977 0.776056 -1.686964
H -2.857954 -2.61644 -0.001959
H -3.368446 1.619845 1.06666
H -3.37016 1.621902 -1.060606

-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


