%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
Si 1.98472493 -0.00892345 -0.01737656
C 2.69685022 -1.54857085 0.86785535
C 2.70376234 -0.00741821 -1.79083797
C 2.70065598 1.52719243 0.87236181
H 2.37192827 -2.4755738 0.37799472
H 2.372935 -1.5955907 1.91558939
H 3.79630411 -1.5303835 0.85708539
H 3.80321715 -0.00876934 -1.7639412
H 2.38362473 0.87979763 -2.35211833
H 2.38192446 -0.89173833 -2.35594134
H 3.80017171 1.50783858 0.86008542
H 2.3786262 1.5709194 1.92081506
H 2.37598799 2.45662884 0.38683132
Zr -0.7791919 0.00183893 0.0017898
O -1.1462341 0.0260085 1.91259621
O -1.19762609 -1.65870784 -0.92381965
O -1.17365392 1.64652442 -0.96200156
C -1.50354293 0.05526618 3.26774869
C -1.59285726 -2.83814933 -1.57003472
C -1.55440356 2.8048608 -1.65362776
H -0.60181347 -0.00585535 3.89149115
H -2.03243564 0.98843417 3.50548081
H -2.15646459 -0.79428242 3.51069752
H -2.10382167 -2.605787 -2.51448117
H -0.71218002 -3.45631172 -1.78937786
H -2.27563373 -3.41533466 -0.93131173
H -2.23655274 3.41060244 -1.04131992
H -0.66675569 3.4068675 -1.889127
H -2.0608508 2.54241166 -2.5926459

-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


