%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 1.14648278 0.1051077 0.00042684
C 1.8906993 1.07468568 -0.72025448
C 3.2837001 1.14911175 -0.66666524
C 3.98695752 0.23504219 0.12982041
C 3.30187602 -0.75149976 0.85175132
C 1.90900121 -0.80544824 0.77739707
H 1.38602494 1.79592244 -1.36799351
H 3.82718161 1.90152762 -1.23021893
Cl 5.71484918 0.32045601 0.21559992
H 3.85927638 -1.46197252 1.45470978
H 1.42037197 -1.60907485 1.33428161
Y -1.1235634 -0.1573222 -0.17923403
O -3.4132668 0.54447255 0.48670834
O -0.97957874 -0.43053049 2.17835372
O -1.44155687 -2.52486451 -0.2029747
O -1.08909493 2.2256843 -0.2498358
O -0.76951379 -0.49843674 -2.50392752
H -3.64023624 1.34755088 0.99218682
H -4.2633206 0.09371118 0.3225448
H -1.61981308 -0.50744554 2.90941102
H -0.09483431 -0.31244632 2.57842298
H -1.51785622 -3.11990727 0.56664827
H -1.31442728 -3.10548731 -0.9773381
H -0.2316248 2.64344063 -0.03385296
H -1.66597088 2.92878772 -0.60062707
H 0.17182903 -0.46719618 -2.77092514
H -1.2948276 -0.54710077 -3.32499607

-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


