%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
O 0.153123 0.056881 2.186378
H 0.565164 -0.657709 2.709551
H -0.285461 0.676646 2.799001
Mo 0.093069 0.067069 0.052807
S -1.844514 -0.620881 -0.909855
S 0.918279 1.835809 -1.05941
S 1.499273 -1.660748 -0.19792
H -2.336272 0.590306 -1.290227
H 2.25014 1.859197 -0.778682
H 1.577315 -1.94979 -1.527251

-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


