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

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2 6
 Fe                -0.50268500    0.02821500    0.02908900
 N                 -0.29625800   -1.99147600   -0.13697400
 C                 -1.36713100   -2.80866500   -0.01669000
 C                  0.92262000   -2.51063400   -0.39247100
 C                 -1.25858300   -4.18219400   -0.16312400
 H                 -2.31195500   -2.32142100    0.18991500
 C                  1.09306500   -3.88599600   -0.55994900
 C                 -0.00457100   -4.73199300   -0.44478400
 H                 -2.14256000   -4.80222900   -0.06181700
 H                  2.08434200   -4.27263300   -0.77427200
 H                  0.11371600   -5.80375500   -0.57194800
 N                 -0.43805900    2.09557700   -0.04829700
 C                 -0.63464400    2.66249700   -1.26023400
 C                 -0.26272900    2.88005500    1.03596300
 C                 -0.61967100    4.04678500   -1.42019100
 C                 -0.25181000    4.26421300    0.94639600
 H                 -0.13067200    2.37741700    1.98510600
 C                 -0.42650600    4.85863800   -0.30517700
 H                 -0.76403400    4.46895200   -2.40906600
 H                 -0.10506600    4.85618500    1.84310300
 H                 -0.41461100    5.93903300   -0.41109300
 N                  0.29176800   -0.05869100    1.85389700
 C                 -0.45006900   -0.37091000    2.93745800
 C                  1.62747400    0.16874000    1.97745800
 C                  0.11520800   -0.45507000    4.20264000
 H                 -1.50438600   -0.54615300    2.76430800
 C                  2.24447400    0.08695700    3.22145400
 C                  1.48315700   -0.22168000    4.34799200
 H                 -0.51298000   -0.70493300    5.05050500
 H                  3.31284800    0.26142600    3.29226700
 H                  1.95391600   -0.28733500    5.32390400
 N                  1.75837100   -0.14206100   -0.43557700
 N                 -0.43087100    0.39736600   -2.19261000
 C                  2.37387900    0.54591800    0.72146700
 H                  2.29219700    1.62512800    0.56305200
 H                  3.43719000    0.30100100    0.81622200
 C                  2.11075300   -1.58661800   -0.46484300
 H                  2.68433700   -1.80601100   -1.37062900
 H                  2.76846200   -1.80989200    0.38078900
 C                 -0.93524700    1.74621700   -2.42487700
 H                 -0.53589700    2.17021200   -3.35138500
 H                 -2.02821200    1.67294900   -2.51504400
 C                  0.89905300    0.10451600   -2.73867500
 H                  0.95912200   -0.97396800   -2.92109600
 H                  1.05744300    0.63083700   -3.68555800
 C                  1.98159900    0.53129400   -1.73712500
 H                  2.96896500    0.27947600   -2.14285600
 H                  1.94213300    1.60905300   -1.57186100
 C                 -1.74256400   -0.87182400   -2.96882500
 H                 -1.36229700   -0.44085400   -3.91950500
 H                 -1.25764800   -1.80578500   -2.65505000
 O                 -2.08004700   -0.01741300    0.31339500
 O                 -2.89730700   -0.57761000   -2.61607600

 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  



