# =====================================================================
#  Reactant: Geometry Optimization + Frequencies + Electric Properties
#  (dipole moment, polarizability, quadrupole moment)
#  Level: B3LYP-D3BJ / def2-TZVP  (RIJCOSX + def2/J for speed)
#  Atom ordering: canonical (matched to the NEB endpoint files) so this
#  geometry stays consistent with the reaction-path calculations.
# =====================================================================

! B3LYP D3BJ def2-TZVP def2/J RIJCOSX TightSCF Opt Freq

%pal nprocs 8 end
%maxcore 3000

%scf
 MaxIter 300
end

%elprop
 Dipole true
 Polar 1
 Quadrupole true
end

* xyz 0 1
C     -0.356190     0.325670    -0.202120
O     -0.215290     1.521120    -0.444760
C      0.828680    -0.556660    -0.328850
C      0.755110    -1.666730    -1.186170
H     -0.159170    -1.872180    -1.738030
C      1.859280    -2.503110    -1.345300
H      1.800130    -3.365050    -2.005710
C      3.040910    -2.228240    -0.661590
H      3.904820    -2.877820    -0.782440
C      3.120210    -1.115000     0.178590
H      4.047960    -0.916300     0.711310
C      2.023760    -0.253790     0.345900
N      2.137960     0.827230     1.239000
C     -3.475920     2.259220    -1.437700
C     -3.254780     0.982130    -1.097040
H     -3.800300     2.521670    -2.439270
H     -3.308920     3.070370    -0.735180
H     -3.409660     0.208340    -1.844640
C     -2.785020     0.542640     0.260220
H     -2.568270     1.393010     0.918660
C     -3.802820    -0.400380     0.915200
H     -4.534560     0.137060     1.526420
H     -4.355430    -0.985930     0.168660
C     -2.927670    -1.332360     1.738910
H     -2.632660    -0.837190     2.671640
H     -3.423350    -2.274150     1.989940
C     -1.714540    -1.529020     0.842060
H     -0.820650    -1.788280     1.415670
H     -1.908450    -2.304150     0.092840
N     -1.570860    -0.258860     0.139650
N      2.751430     1.790740     0.734650
N      3.349070     2.659010     0.297860
*