%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
P -1.9820339 0.01677297 0.00172029
C -2.72451654 0.12781923 -1.67692039
C -2.70410083 -1.49840101 0.75311338
C -2.69948552 1.42197761 0.94608527
H -2.39722675 -0.71930569 -2.28771323
H -2.40706836 1.05426667 -2.16552822
H -3.81779129 0.11698315 -1.60698843
H -3.79825871 -1.44932029 0.72711496
H -2.37451866 -1.59333488 1.79245331
H -2.37247742 -2.38231242 0.19937789
H -3.79377937 1.37432242 0.92357826
H -2.3737119 2.37034793 0.50749345
H -2.36158747 1.38370504 1.98640398
Zr 0.75598399 -0.00333831 -0.00766049
O 1.18304267 1.68815851 -0.81627471
O 1.13709124 -1.56077044 -1.0690592
O 1.15228028 -0.15491665 1.86770887
C 1.71120394 2.88028156 -1.37561171
C 1.63589666 -2.65609175 -1.82030826
C 1.6634527 -0.27456119 3.18581953
H 0.89376531 3.46285617 -1.81383767
H 2.19989947 3.4709347 -0.59372654
H 2.43610044 2.63120507 -2.1576321
H 2.20355606 -3.32534943 -1.16540881
H 0.79374709 -3.20419402 -2.25627418
H 2.28300914 -2.28900849 -2.62377563
H 2.38423423 0.52748293 3.37623322
H 0.83645745 -0.19331395 3.89936609
H 2.15257905 -1.24684444 3.30611105

-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


