%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
H 0.434497 -0.086203 0.031051
Ir -1.243307 0.025305 0.015364
C -3.143878 0.151241 -0.002441
P -0.771351 2.267186 0.019398
P -1.072846 -2.259324 0.017768
O -4.303275 0.227681 -0.013379
H -1.781443 3.257849 0.009754
H -0.004435 2.765885 1.096694
H 0.015844 2.765789 -1.043216
H -2.205605 -3.106975 0.007678
H -0.35899 -2.857283 -1.045379
H -0.378816 -2.856186 1.094568

-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


