%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
N 1.35449327 0.00644432 0.11766323
C 1.85248609 -0.13283274 -1.29314333
C 1.87748565 1.29160066 0.69675269
C 1.86710092 -1.14807454 0.93308994
H 2.94971284 -0.13824555 -1.31826305
H 1.51851279 0.71760423 -1.90079269
H 1.51344725 -1.08291179 -1.72470388
H 2.97348431 1.28161264 0.72074819
H 1.51708041 1.41496345 1.72286968
H 1.55417755 2.1385327 0.08516528
H 2.96346786 -1.1515109 0.9425878
H 1.52348719 -2.09341056 0.50388102
H 1.51961284 -1.06081282 1.9670832
Y -1.0310166 0.00133355 -0.08859186
O -3.42628675 0.03555593 0.17735969
O -1.2022986 0.2200024 2.24580898
O -1.27923133 -2.34436775 -0.00392675
O -1.24875291 2.32232329 -0.45781467
O -1.41600202 -0.22623182 -2.4121369
H -4.01826297 0.81643963 0.15787208
H -4.02463191 -0.73004881 0.30526573
H -2.04634899 0.27181303 2.74253036
H -0.50145073 0.28073808 2.92835416
H -1.22572965 -2.92534924 0.78468112
H -1.43987241 -2.95330522 -0.75564162
H -1.1844693 3.0444848 0.20306955
H -1.40751576 2.77614358 -1.31256187
H -0.76519811 -0.30035035 -3.14229731
H -2.29252557 -0.26537053 -2.85141333

-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


