%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:

3 1
Xe -1.84857167 -0.00568404 0.00168563
Co 1.0559414 0.002108 -0.0007278
N 0.94490766 0.31079092 1.99715683
N 3.04256279 -0.04263315 0.02051478
N 0.95933892 -0.24988611 -2.00616969
N 1.05232633 2.00480878 -0.28605674
N 1.03861781 -2.00229382 0.27364701
H 0.56429101 -0.48787209 2.52064083
H 1.82923761 0.54093015 2.46886228
H 0.31234735 1.08597473 2.23383196
H 3.44942548 -0.59172903 -0.74803847
H 3.48276396 0.88463331 -0.04740962
H 3.42854123 -0.46329287 0.87585024
H 0.2814726 0.38964439 -2.44054979
H 1.8348267 -0.0932509 -2.52217315
H 0.64265132 -1.18375754 -2.29675213
H 0.10255037 2.39341353 -0.35658364
H 1.49934683 2.54430157 0.46634971
H 1.52440656 2.31360758 -1.14556143
H 0.08788427 -2.39465293 0.26182189
H 1.55222085 -2.53469605 -0.4400881
H 1.44113563 -2.31827943 1.16506239

-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


