%nprocshared=8
%mem=23GB
#p opt nosymm scrf=(smd,solvent=acetonitrile) b3lyp/genecp empiricaldispersion=gd3bj scf(xqc,maxcycle=200) cphf=(maxinv=12000,conver=7) freq=noraman

Fac complex

1 6
 Fe                 0.01502000    1.34280800   -0.53193000
 N                  0.15201400   -0.81776600   -0.31620300
 C                 -0.90529900   -1.63441600   -0.51261700
 C                  1.34276900   -1.35184900    0.00925100
 C                 -0.82364100   -3.00986900   -0.35530100
 H                 -1.83409200   -1.15930000   -0.79903600
 C                  1.49340600   -2.72642100    0.21083700
 C                  0.39934500   -3.56647200    0.03069400
 H                 -1.70112600   -3.62439400   -0.52564300
 H                  2.46469600   -3.11941300    0.49446100
 H                  0.49799100   -4.63739900    0.18112900
 N                 -2.28948717   -1.43720612    3.08849677
 C                 -1.19284531   -0.67022218    3.24860504
 C                 -2.42541599   -2.53844593    3.85288769
 C                 -0.20290900   -0.97962769    4.18087499
 C                 -1.47606134   -2.91951732    4.79438768
 H                 -3.32310053   -3.11960664    3.68989591
 C                 -0.34082905   -2.12460920    4.96260956
 H                  0.65524956   -0.32343095    4.28599490
 H                 -1.63361903   -3.81768202    5.38228526
 H                  0.41776042   -2.38686248    5.69417231
 N                  1.33621300    0.95605600   -2.33463300
 C                  0.87303000    0.49352100   -3.50784700
 C                  2.62086600    1.33667700   -2.22875500
 C                  1.67780300    0.41352000   -4.63807000
 H                 -0.16844900    0.19308700   -3.52903800
 C                  3.48659200    1.30456300   -3.32239900
 C                  3.00505800    0.84346400   -4.54633300
 H                  1.27020300    0.02742700   -5.56636100
 H                  4.51832000    1.61945500   -3.20216300
 H                  3.65877600    0.80396100   -5.41266700
 N                  2.23684400    0.99631300    0.13474400
 N                 -0.00898300    1.40262800    1.83379300
 C                  3.04654600    1.75003000   -0.84643200
 H                  2.85481500    2.81561700   -0.69350500
 H                  4.11837800    1.56707600   -0.69981100
 C                  2.54946300   -0.45362300    0.07104400
 H                  3.17786300   -0.74160200    0.92030800
 H                  3.14244100   -0.65135900   -0.82742800
 C                 -1.07189400    0.52012600    2.34209500
 H                 -1.62451926    0.04824131    1.51953192
 H                 -1.78212877    1.13105707    2.90838798
 C                  1.30816500    1.00703100    2.38717800
 H                  1.33963800   -0.08343100    2.43556300
 H                  1.42315100    1.38602500    3.41063800
 C                  2.42748100    1.51944500    1.50564500
 H                  3.39751400    1.19736300    1.90536600
 H                  2.43838800    2.60875700    1.46476800
 C                 -0.31164400    2.82292000    2.12266500
 H                  0.05048400    3.10561700    3.11673100
 H                 -1.39640300    2.96707500    2.11100900
 C                  0.25778700    3.76203000    1.06401000
 O                  0.44353600    4.95316900    1.32026800
 O                  0.46980800    3.21927200   -0.09823000
 N                 -4.18989047    2.70220062   -0.66270657
 C                 -3.18095309    2.13675305   -0.91140583
 S                 -1.77398961    1.38196503   -1.23488874

 -C -H -O -N -S -Cl
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 





 
