%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
P 1.80394552 0.13309278 -0.01554991
Cl 2.68713718 1.92804104 -0.22365102
Cl 2.50089237 -1.05233809 -1.51922103
Cl 2.49470356 -0.6724391 1.7250591
Y -1.17221511 0.01755527 -0.0032275
O -3.5205636 0.09300172 -0.02937888
O -0.90000655 0.17831888 2.3125071
O -1.20224283 -2.30122885 0.27989082
O -1.20544611 2.34765917 -0.2758857
O -0.89129508 -0.37311474 -2.28985934
H -4.09234783 0.88590663 -0.12695347
H -4.14630438 -0.65975532 0.05546245
H -1.57935323 0.32546377 3.00712241
H -0.04981036 0.0889396 2.79915703
H -1.19322981 -2.80026765 1.12547293
H -1.18708785 -2.98963786 -0.42008507
H -1.18588517 3.03343023 0.42668626
H -1.17683245 2.85301415 -1.11742334
H -0.03964585 -0.57369611 -2.73957396
H -1.56890604 -0.39517757 -3.00112952

-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


