%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 0.90457249 0.00230113 0.0243871
C 1.6481874 0.00477986 1.7116796
C 1.70169197 -1.44924343 -0.78687376
C 1.71316151 1.44254948 -0.79604709
H 1.31093032 -0.87861726 2.2629298
H 1.31852915 0.89454229 2.25727708
H 2.74301097 -0.00027676 1.65723512
H 2.79392146 -1.38495742 -0.71962917
H 1.40733021 -1.48887431 -1.84038097
H 1.36465399 -2.37156544 -0.30329616
H 2.80491446 1.37058967 -0.72777415
H 1.38282617 2.37030563 -0.31820752
H 1.41983215 1.47805519 -1.84999588
Cu -1.31099479 0.01026931 -0.02672138
C -3.18549078 0.01818745 -0.06898506
N -4.35570856 0.02316222 -0.09495505

-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


