%mem=6400mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1, 1
2 0.604476 1.627373 0.000000
46 -0.761239 -0.197671 0.000000
15 -0.900914 -0.384294 2.338083
15 -0.900914 -0.384294 -2.338083
1 -1.668156 -1.410867 0.000000
1 -0.189258 0.567496 3.095240
1 -2.184603 -0.283780 2.903704
1 -0.441396 -1.587145 2.903671
1 -0.189258 0.567496 -3.095240
1 -0.441396 -1.587145 -2.903671
1 -2.184603 -0.283780 -2.903704

-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





