%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
C 0.87279943 -0.05667757 0.013875
C 2.09716221 -0.1168627 0.01415798
H 3.16430142 -0.16902388 0.01421881
Ir -1.17522243 0.04651513 0.01322668
C -3.06425935 0.14236222 0.01285468
P -0.8295585 2.33068524 0.01472994
P -1.06258938 -2.26076053 0.01187563
O -4.22463834 0.20107689 0.0128682
H -1.90672991 3.24491613 0.01459144
H -0.08168584 2.85223382 1.09084004
H -0.08029119 2.85342773 -1.05983055
H -2.22685835 -3.06104867 0.01148387
H -0.37070373 -2.85530847 -1.06382889
H -0.37059453 -2.85657093 1.08679721

-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


