%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
I 1.62529028 -0.15625703 0.02427423
Ir -1.14431951 0.02148737 0.0156257
C -2.98283061 0.13951854 0.01025254
P -0.85540739 2.32564572 0.01593457
P -1.15234538 -2.30077808 0.0163011
O -4.14455446 0.21413496 0.0072215
H -1.98387979 3.17541198 0.0122574
H -0.14041453 2.88006787 1.09684363
H -0.13365836 2.87968431 -1.06066959
H -2.38013062 -2.99941559 0.01286663
H -0.50742686 -2.94267298 -1.06027518
H -0.51392828 -2.94186267 1.09722753

-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


