%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
C 2.31088281 -0.00106291 -0.00018196
H 2.69432476 0.1244109 -1.02077343
H 2.69369683 0.82034474 0.61883274
H 2.69412218 -0.94761799 0.40179805
Au 0.23435411 -0.00121594 -0.00048822
P -2.13332438 -0.00096987 -0.00026512
H -2.8192472 0.95999042 0.7757749
H -2.81998561 0.19036883 -1.22009932
H -2.8195975 -1.15298509 0.44449335

-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


