%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 1.70578804 0.00331572 -0.00346304
Zr -1.11937779 0.00166568 -0.00042457
O -1.73544119 1.54778945 0.97810426
O -1.73393429 -1.61785821 0.84978588
O -1.73761515 0.07376131 -1.82670009
C -2.26408266 2.64569756 1.67407935
C -2.26511058 -2.76553298 1.45788156
C -2.26498934 0.11822644 -3.12631307
H -1.44525107 3.26274867 2.06536874
H -2.88157926 3.25770965 1.00355453
H -2.88185585 2.30038764 2.51343059
H -2.86406291 -3.334475 0.73472579
H -1.44807706 -3.40159864 1.82144184
H -2.90186953 -2.4841633 2.30688468
H -2.89087692 1.01164367 -3.2507046
H -1.44554824 0.15363125 -3.85538261
H -2.8739953 -0.77481323 -3.31868554

-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


