%nprocshared=20
%mem=40GB
%chk=Pd_intmdte_r6_modre_opt_SP.chk
#p b3lyp/genecp empiricaldispersion=gd3bj

Pd_intmdte_r6_modre_opt_SP

1 1
 C                 -2.09680000   -1.19008100   -0.24553600
 C                 -4.01699700   -1.29356200    0.96860000
 C                 -3.09363800   -2.06926400    1.59490600
 N                 -1.92623200   -1.98341500    0.84008300
 N                 -3.38513300   -0.76192800   -0.15200500
 C                 -0.61391000   -2.52443000    1.23326800
 H                 -0.66165400   -2.71850800    2.30986100
 H                 -0.44750200   -3.48065700    0.72923300
 C                  0.51299700   -1.56187800    0.90377600
 C                  1.62086100   -2.00640400    0.19854100
 C                  0.41046800   -0.19715100    1.25499000
 C                  2.62685600   -1.09906600   -0.18850300
 H                  1.67782700   -3.04167300   -0.11277100
 C                  1.44087900    0.71332500    0.91498900
 H                 -0.35590400    0.14797600    1.94134000
 C                  2.54423100    0.27118700    0.15303100
 O                  3.44209500    1.18358600   -0.31405200
 O                  3.68773400   -1.43913500   -0.94638900
 O                  1.24613300    1.98487400    1.34398700
 C                  3.83055600   -2.79301900   -1.37902200
 H                  2.98404300   -3.09436900   -2.00602400
 H                  4.74732300   -2.81480100   -1.96735200
 H                  3.92481500   -3.47174500   -0.52409600
 C                  4.81511000    1.03488400    0.09071700
 H                  5.26080000    0.14423900   -0.35341100
 H                  5.32429700    1.92922300   -0.27008200
 H                  4.88806800    0.98417100    1.18365900
 C                  2.36040100    2.84080800    1.65094400
 H                  1.94241000    3.63165000    2.27548500
 H                  3.12114200    2.29420800    2.21671600
 H                  2.79838200    3.25987800    0.74532400
 C                 -3.91586100    0.27509200   -1.04368000
 H                 -4.11202400   -0.15655100   -2.02959700
 H                 -4.86748400    0.61950900   -0.63010500
 C                 -2.94821000    1.46099100   -1.19023300
 C                 -2.31088400    2.04542700   -0.07836500
 H                 -2.43501300    1.56755300    0.89191000
 H                 -1.89025600    0.75733800   -1.87433200
 C                 -1.67648300    3.39867800   -0.08742900
 H                 -2.32231500    4.11596300    0.44086800
 H                 -0.71941900    3.37834800    0.44576500
 H                 -1.51471100    3.76954000   -1.10391200
 Pd                -0.71149900    0.33414200   -0.82525400
 H                 -5.04912100   -1.09021800    1.20928600
 H                 -3.16662500   -2.66853400    2.48928300
 H                 -3.16372100    2.11653000   -2.03625400

C H O N
cc-pVTZ
****
@/home/eapaloo/electrocyreact/cc-pVTZ_Pd_Basis_set.gbs/N








