! RIJK def2-SVP AutoAux TightSCF MORead
%moinp "lb209_CAS_9-12_DS_NEVPT2__mult6roots2.gbw"
%pal nproc 22 end
%maxcore 10000
%casscf
  nel 9
  norb 12
  mult 2,4,6
#  extorbs doubleshell
  nroots 10,10,4
  CIStep accci
  PTMethod SC_NEVPT2
  PTSettings
    d4step efficient
    d4tpre 1e-14
  end
end
* xyz 0 6
Fe         0.00000        0.00000        0.00000 
  NewGTO "def2-TZVPP" end NewAuxCGTO "AutoAux" end NewAuxJGTO "AutoAux" end NewAuxJKGTO "AutoAux" end
O          0.01318       -1.82486       -0.62155
  NewGTO "def2-TZVPP" end NewAuxCGTO "AutoAux" end NewAuxJGTO "AutoAux" end NewAuxJKGTO "AutoAux" end
O         -0.14221        1.98527        0.00052
  NewGTO "def2-TZVPP" end NewAuxCGTO "AutoAux" end NewAuxJGTO "AutoAux" end NewAuxJKGTO "AutoAux" end
O          1.93043       -0.00000        0.00000
  NewGTO "def2-TZVPP" end NewAuxCGTO "AutoAux" end NewAuxJGTO "AutoAux" end NewAuxJKGTO "AutoAux" end
O         -1.93425       -0.23700        0.78649
  NewGTO "def2-TZVPP" end NewAuxCGTO "AutoAux" end NewAuxJGTO "AutoAux" end NewAuxJKGTO "AutoAux" end
N         -0.72432        0.47911       -1.91109
  NewGTO "def2-TZVPP" end NewAuxCGTO "AutoAux" end NewAuxJGTO "AutoAux" end NewAuxJKGTO "AutoAux" end
N          0.21843       -0.00028        2.13251
  NewGTO "def2-TZVPP" end NewAuxCGTO "AutoAux" end NewAuxJGTO "AutoAux" end NewAuxJKGTO "AutoAux" end
N         -0.98892       -0.10898        2.80799
  NewGTO "def2-TZVPP" end NewAuxCGTO "AutoAux" end NewAuxJGTO "AutoAux" end NewAuxJKGTO "AutoAux" end
N         -0.90662        1.83635       -2.18210
  NewGTO "def2-TZVPP" end NewAuxCGTO "AutoAux" end NewAuxJGTO "AutoAux" end NewAuxJKGTO "AutoAux" end
C         -0.57526        2.51500       -1.11536
  NewGTO "def2-TZVPP" end NewAuxCGTO "AutoAux" end NewAuxJGTO "AutoAux" end NewAuxJKGTO "AutoAux" end
C         -2.06679       -0.21407        2.03652
  NewGTO "def2-TZVPP" end NewAuxCGTO "AutoAux" end NewAuxJGTO "AutoAux" end NewAuxJKGTO "AutoAux" end
C         -1.13984       -0.31443       -2.82579
  NewGTO "def2-TZVPP" end NewAuxCGTO "AutoAux" end NewAuxJGTO "AutoAux" end NewAuxJKGTO "AutoAux" end
C         -1.06399       -1.75941       -2.76437
  NewGTO "def2-TZVPP" end NewAuxCGTO "AutoAux" end NewAuxJGTO "AutoAux" end NewAuxJKGTO "AutoAux" end
C         -0.48844       -2.44874       -1.66515
  NewGTO "def2-TZVPP" end NewAuxCGTO "AutoAux" end NewAuxJGTO "AutoAux" end NewAuxJKGTO "AutoAux" end
C          1.28131        0.13191        2.84564
  NewGTO "def2-TZVPP" end NewAuxCGTO "AutoAux" end NewAuxJGTO "AutoAux" end NewAuxJKGTO "AutoAux" end
C          2.59361        0.28788        2.29125
  NewGTO "def2-TZVPP" end NewAuxCGTO "AutoAux" end NewAuxJGTO "AutoAux" end NewAuxJKGTO "AutoAux" end
C          2.85977        0.21986        0.90027
  NewGTO "def2-TZVPP" end NewAuxCGTO "AutoAux" end NewAuxJGTO "AutoAux" end NewAuxJKGTO "AutoAux" end
Br        -2.19581       -4.78590       -5.37077
Br         6.34690        0.87919        3.99487
C         -0.45033       -3.85151       -1.73531
H         -0.00081       -4.37918       -0.89881
C         -0.93301       -4.54982       -2.80894
H         -0.87608       -5.63323       -2.83309
C         -1.50606       -3.85390       -3.87024
C         -1.58234       -2.48146       -3.85329
H         -2.02339       -1.94354       -4.68703
H         -1.58556        0.12624       -3.72376
C         -0.67385        3.98993       -1.18236
C         -1.32157        4.62623       -2.23926
H         -1.76419        4.02353       -3.02506
C         -1.39546        6.01100       -2.27962
H         -1.90617        6.49585       -3.10711
C         -0.82269        6.76693       -1.28034
H         -0.87707        7.85177       -1.31633
C         -0.17656        6.14151       -0.22540
H          0.27698        6.73763        0.56185
C         -0.10557        4.76201       -0.16733
H          0.39688        4.26074        0.65314
C          4.19719        0.36935        0.48602
H          4.40325        0.31942       -0.57795
C          5.21184        0.57657        1.39208
H          6.23357        0.69157        1.04339
C          4.93499        0.62777        2.75494
C          3.64523        0.48083        3.20202
H          3.43113        0.51656        4.26667
H          1.20803        0.15880        3.94081
C         -3.39558       -0.32695        2.67496
C         -4.51476       -0.34995        1.85413
H         -4.37128       -0.29373        0.77987
C         -5.78579       -0.44710        2.39764
H         -6.65310       -0.46734        1.74580
C         -5.93995       -0.51170        3.77588
H         -6.93458       -0.58563        4.20653
C         -4.83184       -0.48674        4.60687
H         -4.95332       -0.54298        5.68398
C         -3.56135       -0.39398        4.05970
H         -2.71510       -0.39706        4.74140
H         -1.02326        0.00103        3.81334
*