%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
C 1.63449297 -0.15269762 0.01955702
N 2.47277597 0.9119115 -0.03622509
C 3.80356452 0.53561934 -0.00498443
C 3.80718067 -0.8249754 0.07386324
N 2.4780914 -1.21097772 0.08682517
H 4.61483662 1.24649269 -0.04049466
H 4.62188936 -1.53131348 0.12048042
H 2.14108218 1.86741605 -0.09412425
H 2.16310793 -2.17172526 0.13998409
Zr -0.71587351 0.00359542 -0.00453503
O -1.28178051 -0.98977912 -1.55150642
O -0.88024121 1.92384055 -0.13871182
O -1.29818964 -0.76393657 1.66025488
C -1.90842638 -1.63797329 -2.64537565
C -1.30413667 3.27473854 -0.23144354
C -1.9366205 -1.25547686 2.82650947
H -1.14391461 -2.1292656 -3.25693277
H -2.61528514 -2.38873724 -2.2759044
H -2.44090809 -0.90159229 -3.25679635
H -1.02651203 3.8116265 0.68221375
H -0.82976592 3.74937092 -1.09751541
H -2.39168604 3.31344876 -0.3547673
H -2.63800051 -2.05256183 2.557205
H -1.17854196 -1.65443015 3.50915519
H -2.47734889 -0.44276583 3.32324987

-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


