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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 6
 16      -1.154337      -0.000504       0.821164
 6      -2.133021      -1.278252       0.093810
 6      -3.168797      -0.724576      -0.583203
 6      -3.168437       0.726687      -0.582161
 6      -2.132374       1.278831       0.095648
 1      -1.885757      -2.315741       0.277685
 1      -3.936395      -1.319494      -1.067056
 1      -3.935712       1.322698      -1.065178
 1      -1.884517       2.315907       0.281048
 26       1.126366       0.000056       0.054127
 17       1.896315       1.948921      -0.209544
 17       1.894393      -1.949679      -0.209102

-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


