%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:

0 1
O 0.61272893 0.63325495 -0.03925109
C 1.99052885 0.8686263 -0.07604645
H 2.33461358 0.97252519 -1.11514566
H 2.23653415 1.79251467 0.46684483
H 2.53479078 0.03463563 0.3898557
Zr -1.31325184 0.30550586 0.00222419
O -2.18734081 1.6936566 1.06423018
O -1.65961071 -1.44324263 0.80276893
O -2.01917708 0.33869081 -1.81987471
C -2.81239434 2.68717055 1.82406882
C -1.9027778 -2.69381556 1.37898424
C -2.52590074 0.36326663 -3.1228495
H -2.06626054 3.38318154 2.23354818
H -3.51823692 3.25762698 1.20343655
H -3.36707424 2.23843702 2.66060712
H -2.42711256 -3.34836657 0.66803691
H -0.95635155 -3.17535385 1.66397913
H -2.524906 -2.58696628 2.2791922
H -3.2575374 1.17629003 -3.23469948
H -1.71412475 0.52216702 -3.84712512
H -3.02308042 -0.58846022 -3.35920124

-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


