%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 0.889717 -0.087471 0.015478
N 2.058467 -0.156925 0.016014
Ir -1.162985 0.034196 0.014324
C -3.049984 0.145456 0.013466
P -0.828108 2.328011 0.01116
P -1.10155 -2.283218 0.017652
O -4.20737 0.213453 0.013061
H -1.919619 3.2223 0.009168
H -0.085886 2.854706 1.088009
H -0.084531 2.851529 -1.066298
H -2.291352 -3.041841 0.01837
H -0.425758 -2.894153 -1.058427
H -0.426419 -2.891078 1.095884

-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


