%nprocshared=12
%mem=23GB
%chk=ts2ts_2.chk
#p opt=(calcall,ts,noeigentest,maxstep=5) freq=noraman b3lyp/genecp
scrf=(solvent=acetonitrile,smd) nosymm geom=connectivity
cphf=(maxinv=12000,conver=7) empiricaldispersion=gd3bj scf=xqc guess=read

asdasd

2 2
 Fe                 0.02944700    1.39086700    0.42650200
 N                  0.16519900   -0.67895700    0.26036100
 C                 -0.88237300   -1.51264700    0.44678400
 C                  1.38013700   -1.19370200   -0.01908600
 C                 -0.76155000   -2.88830500    0.32757500
 H                 -1.83042500   -1.05453600    0.69457500
 C                  1.56598200   -2.56754900   -0.17604000
 C                  0.48510300   -3.42646100   -0.00361100
 H                 -1.63008600   -3.51789000    0.48691600
 H                  2.55407300   -2.94497700   -0.41894600
 H                  0.61232600   -4.49854500   -0.11878600
 N                 -1.99505200    1.26750000   -0.07112800
 C                 -2.34106600    0.93180900   -1.33003800
 C                 -2.93935900    1.48352900    0.86303200
 C                 -3.68010100    0.77911500   -1.68614700
 C                 -4.29116700    1.34632600    0.57434000
 H                 -2.58881900    1.76334400    1.85098600
 C                 -4.66552000    0.98301700   -0.72279800
 H                 -3.93251000    0.51403200   -2.70779200
 H                 -5.02846000    1.52308800    1.34973900
 H                 -5.71405100    0.87087100   -0.98139000
 N                  1.06845600    1.22900000    2.22747600
 C                  0.48161100    0.87893900    3.38280100
 C                  2.35500800    1.62598600    2.19515500
 C                  1.17691700    0.92101400    4.58611100
 H                 -0.55473300    0.56259600    3.32441500
 C                  3.11163500    1.68130100    3.36224700
 C                  2.51177000    1.33291900    4.57337300
 H                  0.68030400    0.63251500    5.50619200
 H                  4.15174400    1.98700100    3.31319100
 H                  3.08335900    1.37177200    5.49566700
 N                  2.16834600    1.18075600   -0.18148600
 N                 -0.04739600    1.43823300   -1.84605200
 C                  2.89061200    1.98413200    0.83000800
 H                  2.70442300    3.04195500    0.62480700
 H                  3.97073000    1.80652600    0.77876400
 C                  2.55269400   -0.25473900   -0.07997000
 H                  3.20823400   -0.52625600   -0.91316800
 H                  3.13655600   -0.40131700    0.83352200
 C                 -1.20940400    0.71295900   -2.29992300
 H                 -1.51356800    1.00543400   -3.31383500
 H                 -0.95166100   -0.35495500   -2.34921200
 C                  1.23785400    1.07883200   -2.43759400
 H                  1.30795500   -0.01566900   -2.46221400
 H                  1.32610400    1.41877300   -3.47589500
 C                  2.33124000    1.68535000   -1.56758700
 H                  3.32452500    1.42778100   -1.95246800
 H                  2.24190100    2.77299600   -1.54554000
 C                 -0.44311601    3.26162051   -2.20474918
 H                  0.10593999    3.74844951   -1.39262018
 H                  0.11102899    3.11588051   -3.14992818
 O                  0.03505300    3.00850600    0.60050200
 O                 -1.68966701    3.39031551   -2.30064318

 1 52 1.0
 2 3 1.5 4 1.5
 3 5 1.5 6 1.0
 4 7 1.5 37 1.0
 5 8 1.5 9 1.0
 6
 7 8 1.5 10 1.0
 8 11 1.0
 9
 10
 11
 12 13 1.5 14 1.5
 13 15 1.5 40 1.0
 14 16 1.5 17 1.0
 15 18 1.5 19 1.0
 16 18 1.5 20 1.0
 17
 18 21 1.0
 19
 20
 21
 22 23 1.5 24 1.5
 23 25 1.5 26 1.0
 24 27 1.5 34 1.0
 25 28 1.5 29 1.0
 26
 27 28 1.5 30 1.0
 28 31 1.0
 29
 30
 31
 32 34 1.0 37 1.0 46 1.0
 33 40 1.0 43 1.0
 34 35 1.0 36 1.0
 35
 36
 37 38 1.0 39 1.0
 38
 39
 40 41 1.0 42 1.0
 41
 42
 43 44 1.0 45 1.0 46 1.0
 44
 45
 46 47 1.0 48 1.0
 47
 48
 49 50 1.0 51 1.0 53 2.0
 50
 51
 52
 53

 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





