%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
P 1.56103331 -0.00104295 0.00635884
F 2.36859017 1.38519195 -0.07683652
F 2.41540016 -0.79909039 -1.09649817
F 2.30414156 -0.59036158 1.29993843
Zr -1.60088599 -0.0081375 -0.02586581
Cl -3.9814761 -0.03813369 0.06569931
Cl -1.146562 2.22406344 -0.9710944
Cl -1.00948121 0.93180057 2.18770966
Cl -1.147709 -0.9296341 -2.26681602
Cl -1.02637569 -2.23553507 0.88618288

-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


