%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
C 0.000448 -1.928081 0.328807
O 0.000712 -3.042825 0.577895
Ir -0.000001 -0.01 -0.017465
C -0.000498 1.935759 -0.132724
P 2.36365 -0.014062 -0.056249
P -2.363609 -0.015241 -0.056441
O -0.000659 3.077792 -0.153251
H 3.015262 1.138856 0.416754
H 3.015666 -1.022652 0.675297
H 2.948421 -0.166064 -1.328435
H -3.015824 1.137556 0.416017
H -2.948195 -0.168065 -1.328616
H -3.015218 -1.023844 0.675458

-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


