%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 1
P 1.15192501 -0.00897194 0.03449772
C 1.72845507 0.00094761 1.76818084
C 1.79054052 -1.49719179 -0.81159478
C 1.76572174 1.48533515 -0.81926488
H 1.39161328 -0.89630019 2.29665056
H 1.37471141 0.8945622 2.29169371
H 2.82595244 0.01143382 1.75570071
H 2.88687482 -1.45743833 -0.77559933
H 1.47413415 -1.5165391 -1.85911975
H 1.4550926 -2.40800743 -0.30597321
H 2.86252876 1.46444091 -0.78232457
H 1.41460977 2.3930261 -0.31868407
H 1.449793 1.49365075 -1.86706184
Zn -1.17528246 -0.02684324 -0.01028277
N -3.17814651 -0.03834722 -0.0483261
H -3.57538375 -0.98808718 -0.05164651
H -3.59872119 0.43684405 0.76232219
H -3.56758186 0.42957133 -0.87852592

-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


