%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1
N -0.0689939 0.09501358 -2.3418862
H -0.27136988 -0.82868706 -2.72302783
H 0.82987822 0.41528583 -2.69976836
H -0.79690024 0.74501566 -2.63448522
Zr 0.00269044 -0.00480694 0.08633112
Cl 0.0581919 -0.04757294 2.50757057
Cl -0.21717614 -2.44976564 -0.36699999
Cl -2.46014388 0.21059512 -0.25117299
Cl 2.44685023 -0.21035473 -0.37488302
Cl 0.20663725 2.45459713 -0.27780508

-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


