%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 1.50975799 0.03368981 -0.05877744
Cl 2.48755178 1.82032786 0.14867004
Cl 2.22005083 -0.69132854 -1.83074504
Cl 2.4110038 -1.14848632 1.34983045
Ir -0.83272224 0.01157965 0.02433993
C -2.73942136 -0.06084102 -0.03235595
P -0.9741777 2.35854584 0.03965326
P -0.79684264 -2.34996136 0.07589893
O -3.88346644 -0.10836953 -0.08882804
H -2.2638428 2.91750017 0.00561947
H -0.41817976 3.00998022 1.15692994
H -0.3475106 3.04767293 -1.01593361
H -1.96007971 -3.01015021 -0.35841363
H 0.1891035 -3.0078305 -0.68378327
H -0.60127067 -2.93578699 1.34139995

-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


