# =====================================================================
#  Product-1: 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     -0.269750    -1.300130     0.285500
O     -0.307610    -2.512940     0.507270
C      1.069850    -0.684690     0.029360
C      2.087840    -1.618400    -0.291560
H      1.833910    -2.667030    -0.447410
C      3.434320    -1.256960    -0.362770
H      4.190390    -2.008030    -0.575610
C      3.799140     0.053390    -0.112580
H      4.844930     0.347720    -0.120480
C      2.808790     0.991950     0.168950
H      3.108670     2.018590     0.377410
C      1.431600     0.656800     0.223360
N      0.594170     1.739860     0.558510
C      0.131870     2.589290    -0.538560
C     -0.828070     1.802770     0.330020
H      0.266970     3.643950    -0.348380
H      0.368280     2.234610    -1.533870
H     -1.327680     2.326110     1.135640
C     -1.650660     0.741110    -0.299160
H     -1.447420     0.644490    -1.373280
C     -3.149890     1.006810    -0.073980
H     -3.335630     1.457730     0.910140
H     -3.576470     1.674600    -0.827990
C     -3.760760    -0.382700    -0.095780
H     -4.728300    -0.433750     0.411940
H     -3.896070    -0.714020    -1.131470
C     -2.699520    -1.223200     0.592720
H     -2.824300    -1.212470     1.681210
H     -2.715420    -2.260860     0.245860
N     -1.436490    -0.561910     0.295700
*