%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
F 0.80177952 -0.10930229 0.0131038
Ir -1.22275277 0.02383948 0.01561142
C -3.0534984 0.14393752 0.01807297
P -0.8291225 2.30977934 0.01613267
P -1.13219375 -2.29375772 0.0145379
O -4.21810028 0.220162 0.01963855
H -1.87652696 3.25477529 0.02134587
H -0.05577663 2.79605968 1.09123876
H -0.0645545 2.79859905 -1.06413027
H -2.29480662 -3.09276529 0.02001935
H -0.43926516 -2.87822981 -1.06653752
H -0.42878746 -2.87813282 1.08882655

-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


