%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
C -0.0109228 -3.20365777 -0.05453452
N -0.00701269 -2.05091199 -0.02826397
H -0.01457306 -4.27911072 -0.07910482
Ir 0.00004639 0.02595659 0.01084111
C 0.0064087 1.89081056 0.03087603
P 2.35098045 -0.00277628 0.0052271
P -2.35104561 0.01321641 0.00482712
O 0.01034829 3.04178641 0.03894083
H 3.0255811 1.21716235 -0.1784956
H 2.98331342 -0.48506171 1.16914027
H 2.96772409 -0.80189651 -0.97816388
H -3.01731643 1.23782281 -0.17823449
H -2.97300885 -0.78106643 -0.97919604
H -2.98686098 -0.46551472 1.16830986

-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


