%nprocshared=24
%mem=123GB
#p opt=(ts,calcall,noeigentest) b3lyp/genecp scrf=(solvent=acetonitrile,smd) nosymm
geom=connectivity cphf=(maxinv=12000,conver=7) empiricaldispersion=gd3bj freq=noraman

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2 2
 Fe                 0.16471300    0.99060700    0.06891900
 N                  0.43785900   -1.23113500   -0.04411500
 C                 -0.61825000   -2.06311200    0.01935900
 C                  1.68358100   -1.71850900   -0.15095400
 C                 -0.46526100   -3.44142600   -0.03045400
 H                 -1.59024900   -1.59053400    0.10419300
 C                  1.90941200   -3.09627700   -0.21822100
 C                  0.82507800   -3.96628600   -0.15613400
 H                 -1.33760800   -4.08379800    0.02289600
 H                  2.92534800   -3.46649200   -0.31377600
 H                  0.98204800   -5.03963700   -0.20495600
 N                  0.20382100    2.99550900    0.10343700
 C                  0.14416700    3.60481400   -1.10253600
 C                  0.25081700    3.74190900    1.23191700
 C                  0.17396600    4.99358800   -1.21174800
 C                  0.27001900    5.12622200    1.18806000
 H                  0.27500700    3.20710500    2.17103700
 C                  0.24029100    5.76451300   -0.05542400
 H                  0.13688500    5.44918900   -2.19576500
 H                  0.30956400    5.68774200    2.11482900
 H                  0.26254800    6.84795000   -0.12019200
 N                  0.94179200    0.86073500    2.02551100
 C                  0.22485300    0.53992000    3.11730800
 C                  2.27268200    1.11926100    2.12927100
 C                  0.80387900    0.47963300    4.38002200
 H                 -0.82818500    0.33517800    2.96038700
 C                  2.90762100    1.06846300    3.36660600
 C                  2.16599800    0.75381800    4.50613700
 H                  0.19416800    0.21970600    5.23849900
 H                  3.97275600    1.26676600    3.42557900
 H                  2.64955000    0.71229100    5.47728800
 N                  2.45153300    0.67960100   -0.26300800
 N                  0.17044900    1.27083800   -1.98462800
 C                  3.01493700    1.47236000    0.85310400
 H                  2.87899000    2.53381700    0.62649300
 H                  4.08800200    1.28946400    0.97825000
 C                  2.84017500   -0.75167300   -0.15632000
 H                  3.52331600   -1.00547700   -0.97347400
 H                  3.40168900   -0.89580200    0.77198800
 C                 -0.01156300    2.72406400   -2.30553700
 H                  0.69369700    3.01509700   -3.08785000
 H                 -1.02120000    2.86524800   -2.70075500
 C                  1.47403300    0.74713800   -2.52204000
 H                  1.41237000   -0.34236000   -2.53563800
 H                  1.60710800    1.09518500   -3.55097100
 C                  2.62879000    1.22277600   -1.63743300
 H                  3.58360800    0.89792500   -2.06632100
 H                  2.64459000    2.31266400   -1.57193800
 C                 -1.04330000    0.48837700   -2.41062800
 H                 -1.28052300    0.72401900   -3.46109600
 H                 -0.79938400   -0.57444300   -2.31941700
 O                 -1.47615600    0.80273600    0.09342000
 O                 -2.12172400    0.88975400   -1.66756600

 1 52 1.0
 2 3 1.5 4 1.5
 3 5 1.5 6 1.0
 4 7 1.5 37 1.0
 5 8 1.5 9 1.0
 6
 7 8 1.5 10 1.0
 8 11 1.0
 9
 10
 11
 12 13 1.5 14 1.5
 13 15 1.5 40 1.0
 14 16 2.0 17 1.0
 15 18 1.5 19 1.0
 16 18 1.5 20 1.0
 17
 18 21 1.0
 19
 20
 21
 22 23 1.5 24 1.5
 23 25 1.5 26 1.0
 24 27 1.5 34 1.0
 25 28 1.5 29 1.0
 26
 27 28 1.5 30 1.0
 28 31 1.0
 29
 30
 31
 32 34 1.0 37 1.0 46 1.0
 33 40 1.0 43 1.0 49 1.0
 34 35 1.0 36 1.0
 35
 36
 37 38 1.0 39 1.0
 38
 39
 40 41 1.0 42 1.0
 41
 42
 43 44 1.0 45 1.0 46 1.0
 44
 45
 46 47 1.0 48 1.0
 47
 48
 49 50 1.0 51 1.0 53 1.0
 50
 51
 52
 53

 C H O N
6-31+g(d)
 ******
Fe     0 
S   1   1.00
      6.4220000              1.0000000        
S   1   1.00
      1.8260000              1.0000000        
S   1   1.00
      0.7135000              1.0000000        
S   1   1.00
      0.1021000              1.0000000        
S   1   1.00
      0.0363000              1.0000000        
P   1   1.00
     19.4800000              1.0000000        
P   1   1.00
      2.3890000              1.0000000        
P   1   1.00
      0.7795000              1.0000000        
P   1   1.00
      0.0740000              1.0000000        
P   1   1.00
      0.0220000              1.0000000        
D   3   1.00
     37.0800000              0.0329000        
     10.1000000              0.1787418        
      3.2200000              0.4487657        
D   1   1.00
      0.9628000              1.0000000        
D   1   1.00
      0.2262000              1.0000000        
F   1   1.00
      2.4620000              1.0000000  
 *****

FE     0
FE-ECP     2     10
d-ul potential
  3
1    392.6149787            -10.0000000        
2     71.1756979            -63.2667518        
2     17.7320281            -10.9613338        
s-ul potential
  5
0    126.0571895              3.0000000        
1    138.1264251             18.1729137        
2     54.2098858            339.1231164        
2      9.2837966            317.1068012        
2      8.6289082           -207.3421649        
p-ul potential
  5
0     83.1759490              5.0000000        
1    106.0559938              5.9535930        
2     42.8284937            294.2665527        
2      8.7701805            154.4244635        
2      8.0397818            -95.3164249  



