%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:
        
0 1
S -0.325155 -2.319482 -0.016242
H 0.89126 -2.830322 0.28594
Ir 0.011267 0.065641 0.00208
C 0.189186 1.920533 0.002292
P 2.297897 -0.244313 -0.008662
P -2.308568 0.187363 -0.003967
O 0.312922 3.079084 0.005226
H 3.155128 0.841923 0.271019
H 2.847251 -1.201878 0.8724
H 2.889043 -0.688943 -1.211894
H -2.955827 1.114622 -0.849687
H -3.010776 -0.988848 -0.341743
H -2.959589 0.509163 1.207569

-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


