%nproc=4
%mem=3400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:

3 1
 54      -2.047235       0.000009       0.000003
 39       0.952765      -0.000007      -0.000002
 8       3.287429      -0.000018      -0.000034
 8       0.893801      -2.345225       0.004258
 8       1.074722       0.004246       2.336815
 8       1.074697      -0.004264      -2.336822
 8       0.893840       2.345208      -0.004223
 1       3.885200      -0.001507      -0.780027
 1       3.885172       0.001760       0.779980
 1       1.664902      -2.954757       0.005580
 1       0.109414      -2.936663       0.004588
 1       1.069539      -0.772781       2.937999
 1       1.069346       0.783190       2.935511
 1       1.069330      -0.783206      -2.935518
 1       1.069658       0.772771      -2.937995
 1       0.109456       2.936650      -0.005282
 1       1.664945       2.954738      -0.004866

-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


