%nprocshared=24
%mem=96GB
%chk=TD_I2c_6-bis3-SCN-NCMe.chk
#p cphf=(maxinv=12000,conver=7) nosymm pop=full scrf=(smd,solvent=acetonitrile) cam-b3lyp/genecp td=(nstates=25)

Fac complex

1 6
 Fe                -0.05275400    0.90437600   -0.68809200
 N                 -0.20637300   -1.22936600   -0.25734000
 C                 -1.32258300   -1.97788200   -0.35251400
 C                  0.89135800   -1.76157100    0.31340500
 C                 -1.39735900   -3.28095500    0.12195900
 H                 -2.18289400   -1.50411100   -0.81280900
 C                  0.88994100   -3.06067800    0.82961100
 C                 -0.26647800   -3.83023600    0.73328100
 H                 -2.32011800   -3.84287600    0.02257700
 H                  1.78758900   -3.45288900    1.29801100
 H                 -0.28756700   -4.84137500    1.12919000
 N                 -2.11637900    1.24663900    3.15114700
 C                 -1.73476200    2.58542200    3.02759800
 C                 -3.03954100    0.84958100    4.11962500
 C                 -2.13074700    3.50970000    3.94712600
 C                 -3.45156900    1.77083900    5.05308500
 H                 -3.35144700   -0.18743600    4.09700700
 C                 -2.99485200    3.11555300    5.02140600
 H                 -1.79830100    4.53908000    3.84519300
 H                 -4.14372900    1.44487700    5.82485400
 H                 -3.32811900    3.83673200    5.75931200
 N                  1.21893000    0.56558600   -2.43910400
 C                  0.79266900    0.25445500   -3.67440700
 C                  2.54024100    0.69463200   -2.20126900
 C                  1.67197300    0.05923900   -4.73507800
 H                 -0.28166700    0.16505600   -3.80128000
 C                  3.48255800    0.50797000   -3.21186500
 C                  3.04220800    0.19042600   -4.49724200
 H                  1.28895000   -0.19327400   -5.71829400
 H                  4.54002700    0.60470700   -2.98642300
 H                  3.75853200    0.03938900   -5.29955100
 N                  1.96584300    0.51440500    0.17276000
 N                 -0.52312000    1.25693000    1.48733300
 C                  2.93068000    1.07737600   -0.79070100
 H                  2.90192400    2.16721700   -0.70088300
 H                  3.95745800    0.75341600   -0.57796100
 C                  2.16507300   -0.94510300    0.32652800
 H                  2.73156300   -1.15960800    1.24063500
 H                  2.77933700   -1.30016800   -0.50783900
 C                 -0.92573800    2.67876400    1.76071200
 H                 -1.54423400    3.02789500    0.92765300
 H                 -0.04909200    3.32177100    1.83345500
 C                  0.70783800    0.89701100    2.25983300
 H                  0.66678100   -0.17256100    2.47625800
 H                  0.73230800    1.42462400    3.22008500
 C                  1.96362200    1.22945400    1.46774300
 H                  2.84998100    0.96936600    2.06342800
 H                  2.00038500    2.30107100    1.25615900
 C                 -1.69536100    0.49283500    1.97912600
 H                 -1.42728400   -0.53272400    2.23199000
 H                 -2.47329100    0.49467600    1.20502600
 N                  0.36439500    3.01767400   -1.00508700
 C                  0.42307300    4.12753100   -1.32733200
 C                  0.48553800    5.52204100   -1.72237000
 H                  0.24655100    5.61225800   -2.78689200
 H                 -0.24287100    6.09671800   -1.14106900
 H                  1.49012100    5.91721700   -1.54035100
 N                 -2.80097900    3.88606000   -1.95356300
 C                 -2.58902800    2.73356300   -1.85345000
 S                 -2.31193200    1.08886900   -1.71972500

 -C -H -O -N -S
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  



