%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 5
P -1.76519017 -0.04649143 0.04638041
Cl -1.30299291 -1.038224 1.83598471
Cl -3.12502915 -1.45430815 -0.81440331
Cl -3.17585777 1.38660671 0.77459408
Fe 2.09048145 0.28383736 -0.45809592
Cl 0.89998817 1.87510143 0.62624044
Cl 0.93198633 -1.48994163 -1.25713289
Cl 4.30598606 0.4736467 -0.74797451

-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


