%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
O -0.00203147 -0.00954394 -2.19020412
H -0.00274313 -0.01362871 -3.15903941
Y -0.0006409 -0.0013263 -0.20726252
O 0.00117544 0.00875765 2.24487529
O -0.3253274 -2.34128592 0.27687321
O -2.35756208 0.31377422 -0.1567539
O 2.3567015 -0.31390052 -0.15773222
O 0.32656264 2.34225772 0.25727038
H -0.12168621 -0.75777617 2.83560372
H 0.1250772 0.78015477 2.82901875
H 0.37067658 -3.02505193 0.23809796
H -1.16466801 -2.82292708 0.14577824
H -3.01543471 0.39544168 0.55905209
H -2.85176492 0.38407077 -0.99727378
H 3.01569349 -0.38933647 0.5577257
H 2.84965583 -0.39092296 -0.99839395
H 1.16607018 2.82189089 0.12006418
H -0.36884005 3.02640029 0.21466236

-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


