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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 1
O 1.105888 0.061032 -0.443021
H 1.374909 -0.246105 -1.327182
H 1.736302 -0.305336 0.202583
Ir -1.056677 0.059199 0.067979
C -2.840636 0.125787 0.492323
P -0.906179 2.405749 0.125009
P -1.129313 -2.287424 -0.007406
O -3.962417 0.166732 0.759177
H -1.705885 3.135299 -0.775934
H -1.216749 3.052782 1.336743
H 0.371642 2.93003 -0.150471
H -1.998326 -2.886356 -0.940357
H 0.07825 -2.946797 -0.320566
H -1.49675 -2.969628 1.168982

-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


