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

4bis-4

2 4
 Fe                -0.52528800    0.01557300    0.05470400
 N                 -0.31280000   -1.99698600   -0.11927000
 C                 -1.37405300   -2.82578100    0.00189500
 C                  0.90855000   -2.50171200   -0.39340200
 C                 -1.25289400   -4.19725700   -0.15641200
 H                 -2.32120100   -2.34890400    0.22301400
 C                  1.09221100   -3.87374000   -0.57271500
 C                  0.00431600   -4.73192000   -0.45268600
 H                 -2.12914800   -4.82766200   -0.05195400
 H                  2.08515200   -4.24878600   -0.79964700
 H                  0.13259900   -5.80155300   -0.58799800
 N                 -0.45718600    2.06465900   -0.04998100
 C                 -0.64725000    2.61407300   -1.27243000
 C                 -0.24219700    2.86449300    1.01579000
 C                 -0.57495300    3.99408900   -1.45814700
 C                 -0.17956800    4.24534300    0.89920300
 H                 -0.11799800    2.37628000    1.97357800
 C                 -0.33804300    4.82093100   -0.36317900
 H                 -0.71298400    4.40228900   -2.45386100
 H                 -0.00314000    4.84848700    1.78302300
 H                 -0.28154800    5.89743400   -0.49189400
 N                  0.27156200   -0.06869700    1.88901200
 C                 -0.45898000   -0.38564900    2.97674000
 C                  1.60650400    0.16470500    2.00231600
 C                  0.11608800   -0.47078700    4.23799000
 H                 -1.51406900   -0.56308200    2.80844400
 C                  2.23538200    0.08317100    3.24056600
 C                  1.48434100   -0.23187000    4.37255800
 H                 -0.50367300   -0.72444300    5.09098300
 H                  3.30325600    0.26391500    3.30383600
 H                  1.96316000   -0.29718500    5.34463100
 N                  1.70574900   -0.12030800   -0.41738400
 N                 -0.54743000    0.31127000   -2.22934800
 C                  2.33668000    0.55420600    0.73984100
 H                  2.25634100    1.63531200    0.59435600
 H                  3.40093300    0.30751600    0.81659500
 C                  2.08185800   -1.55946200   -0.47324000
 H                  2.64527500   -1.75704200   -1.39027000
 H                  2.75592000   -1.78329100    0.35912700
 C                 -1.03258000    1.70132900   -2.40353900
 H                 -0.69048000    2.10857800   -3.36125900
 C                  0.85570900    0.11323200   -2.71719300
 H                  0.97872400   -0.95377500   -2.92323100
 H                  0.98940600    0.64876100   -3.66382900
 C                  1.90058800    0.57673500   -1.71333600
 H                  2.90124900    0.37127900   -2.11309200
 H                  1.82717700    1.65013600   -1.53521000
 C                 -1.44071500   -0.64885300   -2.94765800
 H                 -1.31438300   -0.51279400   -4.04821800
 H                 -1.08814200   -1.67643500   -2.75043100
 O                 -2.09987800   -0.03111500    0.40766000
 O                 -2.74450900   -0.53185700   -2.68967100
 H                 -2.58059639    0.53777651   -0.19803982

 -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







