%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
Cl 1.22119093 -0.13786843 0.02132744
Ir -1.1971918 0.02212754 0.0157238
C -3.03261881 0.14356125 0.0114057
P -0.86439366 2.31978563 0.01727768
P -1.16974999 -2.29943521 0.01507883
O -4.19505278 0.22051102 0.00866157
H -1.95750903 3.2128821 0.01469237
H -0.12442838 2.84136039 1.09813767
H -0.11880046 2.84202208 -1.05938159
H -2.37086997 -3.04092697 0.01237695
H -0.4998793 -2.91423614 -1.06248347
H -0.50430227 -2.91481885 1.0950431

-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


