%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=(pcm)

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 1
N 1.30024514 0.07116566 0.00880446
C 1.89760404 0.2124065 -1.34452881
C 1.4693186 1.36210128 0.72841662
C 2.03466578 -1.00197641 0.73122755
H 2.96401657 0.46756336 -1.27119196
H 1.38671195 1.00751944 -1.89272948
H 1.80208507 -0.72907907 -1.89063986
H 2.53048403 1.64659817 0.77181184
H 1.09389315 1.27427919 1.75008942
H 0.91134088 2.14624221 0.21051053
H 3.10967819 -0.77541402 0.77482219
H 1.89218861 -1.95484568 0.2153355
H 1.65945643 -1.09128431 1.75286613
Pd -0.91575098 -0.45892883 -0.05684959
P -1.33846517 -0.55713354 2.23502605
P -1.34820103 -0.5651647 -2.34280744
H -2.42752615 -0.8212619 -0.06725609
H -0.31113214 -0.31018773 3.17130533
H -2.32738534 0.31772093 2.72220145
H -1.82477353 -1.78359679 2.72490801
H -0.33593832 -0.32334063 -3.29443486
H -1.84423088 -1.79471207 -2.81527992
H -2.3478138 0.30458476 -2.81753113

-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


