%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
Br -0.00905419 0.00713399 2.47294035
Ni -0.00060465 0.00079777 -0.00548896
P 1.32431507 1.52514527 -0.54060284
P -1.9821455 0.37755507 -0.55105832
P 0.66582918 -1.90712326 -0.53554727
F 2.88220859 1.47231133 -0.10727987
F 1.61406956 1.88496161 -2.09976099
F 1.07949957 3.0557022 -0.07715384
F -2.73324127 1.7404028 -0.10779994
F -2.42815172 0.4611718 -2.1125111
F -3.17820157 -0.61735683 -0.10745302
F -0.11852133 -3.23661092 -0.05253883
F 0.7826073 -2.35923056 -2.09353425
F 2.13957395 -2.42797428 -0.11730813

-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


