%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
H 0.50141017 -0.31287634 2.80203308
H -0.14485393 0.06825486 2.87060574
Zr 0.00950182 -0.00639879 0.42038912
O -1.5740829 -0.92282657 -0.09706195
O 1.59995347 -0.91065111 -0.10093173
O 0.00009397 1.83066409 -0.07003047
C -2.6899642 -1.56369769 -0.71340024
C 2.71570975 -1.54183019 -0.72718357
C -0.01262662 3.1266317 -0.66668834
H -3.34245838 -1.95339702 0.07329141
H -3.23499936 -0.83455135 -1.3196024
H -2.33270232 -2.38614978 -1.33960774
H 3.25844115 -0.80424528 -1.32515598
H 3.37049822 -1.93988866 0.05350653
H 2.3586995 -2.35762848 -1.36216038
H -0.90959351 3.23074841 -1.28380748
H -0.0231774 3.87441946 0.13155196
H 0.88531658 3.25050573 -1.27868558

-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


