%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
S 1.99103512 -1.42870908 -1.37259812
C 2.09478659 -1.36896444 0.36655941
C 2.15551814 -0.07411215 0.83781405
C 2.09456475 0.89841348 -0.22293091
C 1.98953324 0.31205086 -1.46692285
H 2.11146106 -2.28660152 0.94134825
H 2.24142148 0.17739093 1.88922116
H 2.12902992 1.97110165 -0.06723023
H 1.91809286 0.80350524 -2.4292527
Zr -0.48022781 -0.09308898 -0.00588094
O -0.92123188 1.26618237 1.2648707
O -1.184023 -1.76016046 0.62027663
O -1.31559748 0.3410071 -1.67326841
C -1.53836418 2.18986549 2.14646445
C -1.9486754 -2.87504069 1.04453488
C -2.16723234 0.62041673 -2.77070919
H -0.76395157 2.79001554 2.63608354
H -2.20541393 2.84847778 1.58047056
H -2.11181142 1.646857 2.90499741
H -2.71933145 -3.09814418 0.29900155
H -1.29066351 -3.74392121 1.15621732
H -2.42212423 -2.65146263 2.00642097
H -2.6855236 1.57016369 -2.60127921
H -1.56790613 0.69112443 -3.68515284
H -2.90192529 -0.18431598 -2.88081945

-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


