%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 5
C 1.16730914 -0.03414463 0.00256808
C 1.9439741 -1.22319233 0.10533362
C 3.33378286 -1.23214673 0.10615508
C 4.03027585 -0.01030992 0.00042304
C 3.31297246 1.20055376 -0.10441334
C 1.9245943 1.16798156 -0.10154019
H 1.41487805 -2.17171959 0.18703532
H 3.89801609 -2.15616712 0.18617414
N 5.45945457 0.00165736 -0.00069454
H 3.86156214 2.13369518 -0.1854653
H 1.38608025 2.11115652 -0.18348462
O 6.08403085 -1.08331155 0.09193494
O 6.06559031 1.09672261 -0.09439246
Fe -0.88628757 0.00219791 0.00065128
Cl -1.62102846 1.38066372 1.80836944
Cl -1.62137427 1.08379825 -1.99814486
Cl -1.56607137 -2.26317009 0.17999529

-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


