%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
P -0.19094624 -2.33218889 -0.03463059
H 0.84927725 -3.07401235 -0.6288437
H -1.30002007 -2.90230754 -0.69066042
H -0.2784296 -2.97748635 1.21557281
Ir -0.00202275 0.0541631 0.02107056
C 0.14809847 1.94546128 0.05201014
P 2.33795133 -0.10574377 0.06448573
P -2.33640656 0.26752598 -0.06860025
O 0.2391419 3.09064564 0.06599992
H 3.0757213 1.08370961 -0.07350564
H 2.92990119 -0.64391939 1.22598376
H 2.94691008 -0.9053904 -0.92406913
H -2.86709246 1.55793042 -0.24573287
H -3.00810929 -0.43231506 -1.09160254
H -3.07054046 -0.16180727 1.05649523

-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


