%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 1
O 1.10588812 0.06103194 -0.44302058
H 1.37490892 -0.24610459 -1.32718227
H 1.73630227 -0.30533629 0.20258256
Ir -1.05667703 0.05919906 0.06797914
C -2.84063596 0.12578713 0.49232334
P -0.90617887 2.40574872 0.12500939
P -1.12931317 -2.28742439 -0.00740554
O -3.96241728 0.16673205 0.75917714
H -1.70588475 3.13529881 -0.77593442
H -1.21674854 3.05278207 1.33674316
H 0.3716425 2.93003012 -0.15047141
H -1.99832623 -2.8863556 -0.94035657
H 0.07825023 -2.94679699 -0.32056602
H -1.4967497 -2.96962763 1.1689821

-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


