%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
C -0.01302 -2.224895 -0.058519
H 0.913713 -2.711138 0.280813
H -0.818669 -2.690224 0.529282
H -0.162671 -2.526818 -1.107399
Ir -0.002746 -0.045725 0.017337
C 0.001355 1.846509 0.033724
P 2.280891 -0.272155 -0.01308
P -2.290631 -0.261772 0.050762
O 0.005532 3.010675 0.037578
H 3.150084 0.832635 -0.159295
H 2.884765 -0.870389 1.11748
H 2.827878 -1.115073 -1.00726
H -3.156471 0.835936 -0.155078
H -2.862627 -1.169287 -0.869757
H -2.876082 -0.772812 1.232993

-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


