%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
C 0.00157513 0.00564885 -0.17787002
N 0.00223617 0.00695736 0.9933018
Y 0.00649463 0.00021754 -2.49642505
O 0.01984731 -0.00406349 -4.94581867
O 2.16069472 -0.93116016 -2.28656495
O 0.93253813 2.14813641 -2.17854479
O -0.92354064 -2.14516373 -2.17358693
O -2.1496617 0.93257678 -2.31000393
H -0.26648789 -0.72184542 -5.54580632
H 0.3132411 0.71136327 -5.54519482
H 2.85438276 -1.22482302 -2.90780261
H 2.51418588 -1.08659357 -1.38644469
H 1.25079683 2.89137841 -2.72576427
H 1.0520763 2.4250784 -1.24604524
H -1.24782285 -2.8869203 -2.71930044
H -1.04322887 -2.42015589 -1.24052817
H -2.51148945 1.09275707 -1.41403315
H -2.83808798 1.2221503 -2.93897174

-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


