%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
N -0.068994 0.095014 -2.341886
H -0.27137 -0.828687 -2.723028
H 0.829878 0.415286 -2.699768
H -0.7969 0.745016 -2.634485
Zr 0.00269 -0.004807 0.086331
Cl 0.058192 -0.047573 2.507571
Cl -0.217176 -2.449766 -0.367
Cl -2.460144 0.210595 -0.251173
Cl 2.44685 -0.210355 -0.374883
Cl 0.206637 2.454597 -0.277805

-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


