%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 1.13329552 -0.00178084 -0.00000007
C 1.86576134 1.20331236 -0.00000007
C 3.26562248 1.20812412 -0.00000007
C 3.97349167 0.00230942 -0.00000007
C 3.26911784 -1.20556965 -0.00000007
C 1.86928168 -1.2047823 -0.00000007
H 1.34097664 2.15594256 -0.00000007
H 3.80262848 2.15475622 -0.00000007
H 5.06117072 0.00387696 -0.00000007
H 3.80886027 -2.15064676 -0.00000007
H 1.34723585 -2.15892067 -0.00000007
Au -0.91932098 -0.00555212 -0.00000007
P -3.28044275 -0.01737269 -0.00000007
H -3.94724597 -1.26172365 -0.00000007
H -3.96776359 0.59426101 1.07121111
H -3.96776359 0.59426101 -1.07121126

-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


