%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 1
P 1.4692857 -0.10048698 0.07597504
C 2.28322038 -0.0681767 1.73108826
C 2.2627174 -1.5537713 -0.73799511
C 2.23971175 1.33028596 -0.79519078
H 1.99258796 -0.94377562 2.32179467
H 2.00548263 0.84085545 2.27452888
H 3.37221442 -0.07983149 1.6137219
H 3.35284933 -1.47619262 -0.66257814
H 1.99604042 -1.58859181 -1.79943939
H 1.94888402 -2.48630275 -0.25681186
H 3.33252249 1.25740999 -0.76803748
H 1.93096263 2.26504185 -0.3175352
H 1.90834395 1.34912433 -1.83802087
Nb -1.36508835 0.08427347 -0.00549983
N -3.32446408 -0.17557168 0.14542502
N -1.03220481 -1.45226574 -1.23193253
N -1.27520837 1.80610214 -0.93925044
N -1.01583752 0.27416068 1.94798326
H -3.79992193 -0.97046012 0.57465722
H -4.01814539 0.48429307 -0.20375303
H -1.81914345 -1.86070832 -1.73513029
H -0.22001022 -2.05089457 -1.34055578
H -1.22979338 1.92074825 -1.95182794
H -1.22180564 2.7176969 -0.4847277
H -0.19445485 0.04870783 2.49945821
H -1.79709716 0.46879856 2.57320054

-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


