%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:

2 1
N 1.25869729 -0.01429462 -0.00819918
H 1.87462332 -0.82443419 0.09662575
H 1.88647203 0.78618605 -0.11679469
Y -0.85404948 0.00219038 -0.00194121
O -3.35178677 0.02195178 0.00499426
O -0.93428567 0.31769413 2.35467044
O -1.15264017 -2.35608371 0.31400159
O -1.11715394 2.36498908 -0.31630242
O -0.94984154 -0.31163483 -2.35810424
H -3.93729255 0.79543687 -0.09702431
H -3.94898602 -0.74211144 0.11018504
H -1.64552989 0.4111436 3.01586235
H -0.08752804 0.37700994 2.83856528
H -1.09019328 -2.83586038 1.16218487
H -1.09969999 -3.04147068 -0.37949884
H -1.04860035 3.04934136 0.37683948
H -1.05261005 2.8437986 -1.16486806
H -0.10566142 -0.38275379 -2.84488365
H -1.66464108 -0.39433018 -3.0168931

-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


