%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 3
P -1.57566687 0.03243434 0.00445468
F -2.30310029 0.85576587 -1.12039932
F -2.26414881 0.57096833 1.31097022
F -2.2828341 -1.37187938 -0.1564188
Cr 0.78525448 -0.00134774 -0.00209821
O 2.93639371 -0.06425456 0.00424382
O 0.86415373 -0.10363577 -2.06826993
O 0.8294667 -2.08347045 0.092287
O 1.0493411 2.06005513 -0.10955155
O 0.89348313 0.09759581 2.06060655
H 3.51760843 -0.1589619 -0.77201741
H 3.50367381 -0.06920978 0.79658472
H 0.72492404 0.65799909 -2.66214762
H 0.73119791 -0.91546244 -2.59274165
H 0.09151668 -2.72133841 0.09622407
H 1.65942597 -2.59481698 0.12453579
H 0.41485685 2.79766984 -0.16515713
H 1.94654169 2.44291097 -0.12864489
H 0.72831354 -0.65879565 2.65451482
H 0.71500129 0.91126665 2.56938783

-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


