%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
N 0.92267978 0.00430102 -0.10196071
H 1.51829368 -0.81814271 -0.17749067
H 1.51893772 0.82962963 -0.11427466
Zr -1.14817366 -0.00256121 0.07000493
O -1.64926674 1.60786673 1.05693607
O -1.64805425 -1.68398731 0.93115772
O -1.98599433 0.06490568 -1.70022898
C -2.26711605 2.70164634 1.67563542
C -2.26518996 -2.82265904 1.46352413
C -2.22374037 0.118311 -3.07816998
H -1.50689684 3.41096601 2.03123863
H -2.92881537 3.22246698 0.96876558
H -2.86467475 2.37092859 2.53690317
H -2.92221995 -3.2909945 0.71670074
H -1.50433441 -3.55449102 1.76857046
H -2.86749987 -2.55894194 2.34438465
H -2.7941042 1.02342759 -3.33188402
H -1.27644606 0.13442082 -3.63697287
H -2.80357947 -0.75895698 -3.39925589

-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


