%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
P 1.03257365 0.00240571 0.02250628
C 1.66692281 -0.1073063 1.73542474
C 1.74006946 -1.41271034 -0.89680905
C 1.74166621 1.52219427 -0.70939653
H 1.29033827 -1.02539504 2.19597587
H 1.29177041 0.74545985 2.30888704
H 2.76261808 -0.10879016 1.7450876
H 2.83479953 -1.39792444 -0.8525205
H 1.41026295 -1.36156868 -1.93865212
H 1.36341655 -2.34260862 -0.4606926
H 2.83637814 1.50071377 -0.6674486
H 1.36599553 2.3894497 -0.15846981
H 1.41188336 1.60439259 -1.74925896
Cr -1.29689206 0.00776434 -0.04310314
O -1.58335153 -1.39876808 0.64661952
O -1.58222054 1.31597003 0.81903186
O -1.5201703 0.10780485 -1.6165386

-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


