%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
O 0.86271386 -0.00120569 0.00227806
H 1.74203326 0.00940832 0.3940905
Zr -1.1118509 0.00145737 0.05279587
O -1.75822862 1.54918667 1.04810932
O -1.76360913 -1.61471973 0.92910692
O -1.77773667 0.07100144 -1.77887447
C -2.32099149 2.64435664 1.7123746
C -2.31207534 -2.7676401 1.50100034
C -2.17783121 0.12069486 -3.11853986
H -1.53036667 3.31728826 2.07296761
H -2.97838327 3.20823086 1.035397
H -2.9132598 2.30635698 2.57458851
H -2.96755903 -3.27907985 0.78181475
H -1.51328897 -3.46072219 1.80033513
H -2.90319922 -2.50935285 2.39111234
H -2.76980897 1.02747304 -3.30710059
H -1.29981609 0.13156166 -3.77970046
H -2.79254984 -0.75616001 -3.36650187

-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


