%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:

0 1
S -1.51297099 -1.51627616 -0.20346009
C -2.92856362 -0.58951537 -0.24068638
N -3.89688823 0.06954717 -0.2645907
Ir 0.33531427 0.05543112 0.02779553
C 1.80690184 1.1736822 0.20285517
P 1.69798689 -1.83249384 -0.00086581
P -1.09278437 1.89769104 0.04894797
O 2.72278856 1.88139146 0.31265525
H 2.66847448 -1.94726318 -1.01941104
H 2.51815625 -2.08809088 1.11917017
H 1.06698446 -3.0885986 -0.12787405
H -0.50146034 3.17129625 0.17294496
H -1.91161047 2.09511724 -1.07923645
H -2.06051474 1.95505954 1.06994848

-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


