%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
Br -2.25757489 0.01067175 0.00706126
Zr 0.34546788 -0.00089514 -0.00162483
O 0.97639397 0.26252077 1.80479006
O 0.97190132 1.430931 -1.13668293
O 0.95979204 -1.7032747 -0.67626763
C 1.51790141 0.45415065 3.08517064
C 1.50685386 2.44719536 -1.94314611
C 1.49100876 -2.9125237 -1.15049757
H 0.7070063 0.56832327 3.81579703
H 2.13356886 -0.40945578 3.3691776
H 2.14127098 1.35786127 3.1015386
H 2.10606198 2.01177899 -2.75363208
H 0.69247196 3.03825685 -2.38113518
H 2.14487047 3.10998037 -1.34383863
H 2.11545506 -3.38078869 -0.37826416
H 0.67424848 -3.59770007 -1.41092281
H 2.10312358 -2.7328252 -2.04411128

-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


