%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 -1.55727301 -0.00058335 -0.0004143
C -2.33126548 -0.72120302 -1.50605493
C -2.33208407 -0.94576881 1.37500577
C -2.33598861 1.66155831 0.12858787
H -2.00679173 -1.760244 -1.61829273
H -2.00020081 -0.16117812 -2.38607734
H -3.42451008 -0.68588922 -1.44185453
H -3.42547063 -0.91156426 1.31091893
H -2.01025351 -0.52179472 2.33113466
H -1.99779712 -1.98696363 1.33145275
H -3.4291775 1.58657105 0.11879944
H -2.00689118 2.28227077 -0.71039846
H -2.01323731 2.14117883 1.05787361
Fe 0.71291306 -0.00016323 0.0001718
C 2.5102083 -0.00675153 -0.00221051
C 0.63500118 -1.78264085 -0.16329546
C 0.6407404 0.75278206 1.62490014
C 0.63984295 1.03895909 -1.45777172
O 3.66300311 -0.01163614 -0.00403313
O 0.54682795 -2.9350039 -0.26931609
O 0.55713398 1.24086726 2.67444799
O 0.55542211 1.71202041 -2.39941276

-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


