%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:

0 1
P 0.95942991 0.00229784 0.02572057
C 1.68633541 0.00751836 1.71554916
C 1.73727142 -1.45367249 -0.78581381
C 1.7482491 1.44420557 -0.8001173
H 1.34403426 -0.8754685 2.26386421
H 1.35011207 0.89778905 2.25586859
H 2.78134398 0.00349679 1.66808345
H 2.83002296 -1.39479219 -0.72572549
H 1.43362331 -1.49295768 -1.83639192
H 1.39620309 -2.37108346 -0.29630555
H 2.84059318 1.3782328 -0.73923246
H 1.41359161 2.36890898 -0.32012114
H 1.44510803 1.47488505 -1.85116382
Au -1.37077103 0.01078597 -0.02645256
C -3.38270881 0.01833382 -0.07086517
N -4.5510704 0.02272771 -0.09625425

-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


