%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
Cl 1.221191 -0.137868 0.021327
Ir -1.197192 0.022128 0.015724
C -3.032619 0.143561 0.011406
P -0.864394 2.319786 0.017278
P -1.16975 -2.299435 0.015079
O -4.195053 0.220511 0.008662
H -1.957509 3.212882 0.014692
H -0.124428 2.84136 1.098138
H -0.1188 2.842022 -1.059382
H -2.37087 -3.040927 0.012377
H -0.499879 -2.914236 -1.062483
H -0.504302 -2.914819 1.095043

-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


