%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 -0.11316887 0.09052844 -0.01017967
C 0.59819619 1.3224371 -0.03042172
C 1.99456408 1.41879132 -0.02923558
C 2.77230522 0.25563157 -0.00729776
C 2.13801785 -0.99012763 0.01306734
C 0.73016843 -1.04574368 0.01129871
H 0.03092493 2.25316076 -0.04774631
H 2.50076121 2.38358401 -0.04490874
O 4.15526076 0.44212277 -0.00752533
H 2.71092352 -1.91464587 0.03035357
H 0.27452149 -2.03606972 0.02773662
C 4.9675501 -0.70881595 0.01760998
H 4.80227733 -1.34768222 -0.86470009
H 6.00328858 -0.35404736 0.01465588
H 4.79550192 -1.31332356 0.92254272
Ni -2.03971871 -0.02314692 -0.00569903
P -4.07951721 -0.14074653 0.00909837
H -4.92696512 0.98675773 0.30268178
H -4.854178 -0.52432736 -1.14370711
H -4.80747369 -1.01965388 0.88855858

-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


