%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 3
P -1.62295571 -0.02520256 -0.00138219
C -2.46394758 1.61608577 -0.10586802
C -2.38070404 -0.9719389 -1.39065949
C -2.36764924 -0.78330712 1.50553384
H -2.19048937 2.13151579 -1.03388985
H -2.19483004 2.24441081 0.75137838
H -3.55250836 1.49232117 -0.09942849
H -3.47352385 -0.94838656 -1.31882952
H -2.05711883 -2.01807284 -1.3667606
H -2.08959451 -0.53764874 -2.35278857
H -3.46065553 -0.78131798 1.43398214
H -2.08090405 -0.21733781 2.39798206
H -2.03127174 -1.81900161 1.62346877
Cr 0.80919952 0.01630678 -0.00303332
O 3.01804265 0.00469814 0.00009308
O 0.89378921 2.11567579 -0.01571461
O 1.02970568 0.00187064 -2.08468337
O 1.03248425 0.03620007 2.07801838
O 1.07660585 -2.06260551 0.0141074
H 3.58663424 0.09650636 0.78458817
H 3.59147893 0.0797244 -0.78264364
H 1.72492806 2.62364319 -0.02587833
H 0.15995489 2.7540912 -0.04025392
H 0.85692307 0.77600028 -2.649519
H 0.86793881 -0.79315857 -2.62350834
H 0.85130262 -0.74577917 2.62954642
H 0.8606918 0.82333847 2.62506103
H 0.45185987 -2.8078263 0.01765284
H 1.9786814 -2.43155819 0.02121874

-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


