%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
I 2.0019225 0.00011475 -0.02292883
W -1.00317429 0.00008055 0.0030309
C -0.95533137 -1.44176264 -1.47791316
C -0.95447597 1.48049044 -1.4393369
C -2.98690333 -0.00014979 0.01996458
C -0.92953932 -1.48030624 1.44433864
C -0.9305066 1.44162101 1.48321366
O -0.94476874 -2.25097933 -2.30913532
O -0.94303141 2.31144844 -2.24880748
O -4.16169691 0.00054231 0.02922599
O -0.90396059 -2.31121192 2.25354406
O -0.90596695 2.25003769 2.31493386

-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


