%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
Zr -0.20146728 0.1286079 1.55079514
O 1.63099388 0.15526041 2.03835043
O -1.03570785 -1.47236893 2.13240574
O -1.10827967 1.6505312 2.22822154
C 2.914194 0.16520572 2.6634867
C -1.59403111 -2.58676238 2.82839756
C -1.71825027 2.69371113 2.98850488
H 3.00567349 1.06319221 3.28090133
H 3.02043125 -0.73227362 3.27935745
H 3.67892777 0.17158541 1.88157292
H -2.36802236 -2.23077156 3.51417763
H -2.03336006 -3.266943 2.09313506
H -0.80146436 -3.09831509 3.38162457
H -2.49519837 2.26520489 3.62782705
H -0.95507904 3.18789936 3.59616281
H -2.16284 3.41162821 2.29339629

-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


