%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:

-1 5
P 1.52951949 0.06310045 0.06764003
C 2.37694188 0.00646097 1.70883864
C 2.22330357 -1.40932426 -0.80176729
C 2.36575398 1.47348848 -0.78464106
H 3.46969384 -0.05148826 1.61489189
H 2.10494425 0.89999317 2.28077495
H 2.00644822 -0.8689467 2.25260071
H 3.32144756 -1.41313292 -0.80893534
H 1.8465836 -2.3079157 -0.30235085
H 1.83974142 -1.41072966 -1.8272815
H 3.45887224 1.36750771 -0.79694949
H 1.98821329 1.5221311 -1.81147029
H 2.09345631 2.40636426 -0.27957631
Fe -0.93155967 -0.00334484 0.03958978
Cl -1.40410731 1.9376583 1.18369039
Cl -1.14742463 -0.11773801 -2.29353251
Cl -1.13231409 -2.09914305 1.07422522

-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


