%nprocshared=24
%mem=96GB
%chk=I2c_6-bis3-SCN-NCMe.chk
#p opt nosymm scrf=(smd,solvent=acetonitrile) b3lyp/genecp empiricaldispersion=gd3bj scf(xqc,maxcycle=200) cphf=(maxinv=12000,conver=7) freq

Fac complex

1 6
 Fe                -0.00131800    0.97289100   -0.78941200
 N                 -0.21822800   -1.14651600   -0.29510100
 C                 -1.35654200   -1.85450400   -0.42271700
 C                  0.84107000   -1.70215300    0.31852100
 C                 -1.49120900   -3.14600700    0.07062000
 H                 -2.17591600   -1.35190900   -0.92565100
 C                  0.77676600   -2.98909700    0.86066900
 C                 -0.40257300   -3.71938800    0.73532200
 H                 -2.42652100   -3.68176400   -0.05370100
 H                  1.64292200   -3.40359800    1.36745400
 H                 -0.47332600   -4.72121400    1.14895700
 N                 -2.10351200    1.28372900    3.06735700
 C                 -1.71988900    2.62492500    2.98491600
 C                 -3.02587300    0.85635500    4.02317100
 C                 -2.11831900    3.52159800    3.93045700
 C                 -3.44078500    1.74986200    4.98197600
 H                 -3.33465600   -0.18058900    3.97063500
 C                 -2.98596300    3.09570000    4.98950400
 H                 -1.78421800    4.55308500    3.86098800
 H                 -4.13300000    1.40082300    5.74352700
 H                 -3.31968400    3.79415000    5.74874800
 N                  1.30048900    0.63571900   -2.48253900
 C                  0.87785600    0.37642100   -3.73072900
 C                  2.62029100    0.66641900   -2.21326600
 C                  1.76347000    0.13054700   -4.77522800
 H                 -0.19802500    0.37124900   -3.87995500
 C                  3.56746900    0.41524200   -3.20447700
 C                  3.13374500    0.14695700   -4.50305300
 H                  1.38601500   -0.07365800   -5.77172200
 H                  4.62404300    0.43422100   -2.95652500
 H                  3.85464200   -0.04809200   -5.29156700
 N                  1.98626800    0.53882900    0.15025400
 N                 -0.49104000    1.33943200    1.42184200
 C                  2.99993400    1.03785400   -0.79870000
 H                  3.03189300    2.12852300   -0.72181400
 H                  4.00192000    0.66082100   -0.55806800
 C                  2.13710300   -0.92377300    0.34481500
 H                  2.67787000   -1.13149400    1.27599200
 H                  2.75809200   -1.31664800   -0.46723500
 C                 -0.90516000    2.75120900    1.72416500
 H                 -1.52872600    3.11173500    0.89901700
 H                 -0.03448900    3.40019900    1.81158700
 C                  0.72541600    0.97460500    2.21508800
 H                  0.67139400   -0.09139200    2.44509700
 H                  0.74529900    1.51398300    3.16850100
 C                  1.98892700    1.28241400    1.42867300
 H                  2.87099900    1.02742000    2.03271900
 H                  2.03179600    2.34883500    1.19128900
 C                 -1.66654600    0.56060800    1.88256400
 H                 -1.39740000   -0.46914200    2.11450900
 H                 -2.43664800    0.57526800    1.10146600
 N                  0.21059071    3.04343091   -1.27232569
 C                  0.43697981    4.14845366   -1.53209942
 C                  0.71880577    5.53559254   -1.84852209
 H                  1.00862759    5.61919297   -2.90110804
 H                 -0.17474135    6.14284212   -1.67034846
 H                  1.53745186    5.89763530   -1.21777215
 N                 -4.20563715    2.24029180   -0.29765402
 C                 -3.23242790    1.88140147   -0.85633673
 S                 -1.86849771    1.38065789   -1.67215382

 -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 





 
