  156
scf done: -5072.885615
 N    15.699807    -1.583131     2.772638
 H    16.332650    -2.137375     2.168010
 C    14.910900    -0.572243     2.088118
 H    14.402992     0.029809     2.843580
 C    15.784409     0.294370     1.149914
 H    16.110064    -0.353416     0.327430
 H    15.147425     1.069054     0.705823
 C    17.081787     0.877148     1.710826
 H    17.569156     0.144786     2.357055
 H    17.757687     1.086993     0.881268
 S    17.029801     2.414070     2.727626
 C    16.160699     3.544137     1.587557
 H    15.112145     3.252609     1.484122
 H    16.220131     4.541936     2.027709
 H    16.649492     3.558429     0.609681
 C    13.806782    -1.175887     1.182534
 O    12.694850    -0.657190     1.076672
 N    21.525467    10.752841    -0.002480
 H    21.310939    10.678108    -0.992499
 C    21.228211     9.541064     0.760616
 H    20.241484     9.612004     1.229570
 C    21.279367     8.319616    -0.181690
 H    22.283531     8.229512    -0.609150
 H    21.074683     7.407138     0.386051
 S    20.100448     8.384063    -1.582410
 C    22.216177     9.291164     1.912508
 O    21.817020     8.714360     2.928070
 N    21.310075     9.358668     6.153172
 H    20.337159     9.321758     5.876152
 C    21.781646     8.318622     7.050760
 H    22.033031     8.752077     8.025319
 C    20.719712     7.216508     7.215806
 H    20.540835     6.719199     6.257770
 H    21.097827     6.475542     7.925071
 S    19.109317     7.898402     7.794173
 C    23.091773     7.673124     6.562073
 O    23.944345     7.293377     7.373393
 N    23.209536     7.500485     5.222727
 H    22.573784     7.979870     4.581368
 C    24.434180     6.947188     4.653325
 H    24.808393     6.213674     5.374043
 C    24.195300     6.278363     3.285183
 H    23.877809     7.041176     2.572385
 H    25.167013     5.916658     2.922622
 C    23.190733     5.169435     3.281889
 N    23.501935     3.844698     3.558271
 H    24.413740     3.477691     3.786196
 C    22.365155     3.105313     3.444438
 H    22.316937     2.037722     3.597085
 N    21.345729     3.877839     3.118773
 C    21.843936     5.159924     3.015383
 H    21.204388     5.993285     2.769547
 C    25.454484     8.103448     4.550908
 O    25.647229     8.746938     3.515627
Fe    19.430764     3.233991     2.864023
 C    20.381043     0.018345     3.596287
 C    20.000790     2.629229    -0.447579
 C    18.510448     6.461539     2.120700
 C    18.879481     3.825277     6.168307
 N    20.073491     1.643414     1.787295
 C    20.314061     0.375784     2.248227
 C    20.506190    -0.563259     1.139937
 C    20.448213     0.187801    -0.002280
 C    20.181501     1.561301     0.418789
 C    20.566842    -0.299899    -1.417857
 C    20.586767    -2.059879     1.281373
 C    19.207308    -2.709246     1.545929
 C    18.237783    -2.765130     0.338901
 O    18.700006    -2.840118    -0.817382
 O    16.993856    -2.781274     0.658887
 N    19.285813     4.349362     1.158986
 C    19.595353     3.925306    -0.107219
 C    19.412808     4.992143    -1.065623
 C    18.975667     6.087846    -0.347704
 C    18.909594     5.662418     1.045783
 C    19.666210     4.870630    -2.541719
 C    18.616345     7.452968    -0.842807
 C    17.517471     7.485640    -1.914475
 N    18.758269     4.824321     3.938535
 C    18.446727     6.073923     3.459360
 C    18.075092     6.959601     4.543667
 C    18.159734     6.211918     5.698594
 C    18.604054     4.881988     5.293989
 C    17.728105     8.411062     4.368278
 C    17.897652     6.611671     7.118577
 C    16.488843     7.162354     7.385771
 N    19.601178     2.138272     4.547709
 C    19.357455     2.567622     5.824782
 C    19.688224     1.525776     6.790563
 C    20.145825     0.452938     6.076032
 C    20.064586     0.853238     4.666162
 C    19.526787     1.662303     8.275638
 C    20.646352    -0.868944     6.586287
 C    19.708493    -2.079392     6.345119
 C    20.160621    -3.044708     5.186891
 O    19.348978    -3.961429     4.927677
 O    21.282349    -2.804333     4.650916
 H    20.083709     2.521844     8.675785
 H    18.474057     1.803755     8.558079
 H    19.883877     0.766900     8.792988
 H    18.470611     8.916854     3.736144
 H    16.750220     8.549444     3.884552
 H    17.700844     8.937040     5.326445
 H    20.522121     4.217223    -2.744458
 H    18.805378     4.439531    -3.073396
 H    19.884947     5.843802    -2.990938
 H    20.116120    -1.296319    -1.495179
 H    20.043358     0.359515    -2.120531
 H    21.616405    -0.355216    -1.746043
 H    19.647068    -2.688439     7.257679
 H    18.682584    -1.753284     6.138390
 H    16.283227     8.063951     6.802339
 H    15.751387     6.402216     7.105861
 H    16.353934     7.399963     8.447952
 H    17.809201     6.934246    -2.812493
 H    16.614717     7.014228    -1.511217
 H    17.273480     8.515373    -2.202755
 H    19.374352    -3.736393     1.896221
 H    18.717156    -2.211351     2.387613
 H    21.586943    -1.131792     6.084296
 H    20.862453    -0.760363     7.657659
 H    20.999620    -2.493182     0.364470
 H    21.239891    -2.331607     2.119540
 H    18.722404     3.997130     7.227879
 H    18.225195     7.486526     1.906558
 H    20.154140     2.427437    -1.502243
 H    20.700530    -0.995548     3.839474
 H    18.033070     5.742224     7.764002
 H    18.285502     8.073733    -0.007021
 C    15.286077    -2.111045     3.965989
 O    14.382380    -1.619110     4.645635
 C    16.028340    -3.372130     4.387545
 H    15.561339    -3.757834     5.297135
 H    15.961362    -4.128436     3.595567
 H    17.100127    -3.221529     4.574411
 N    14.187666    -2.275873     0.474727
 H    15.172311    -2.571127     0.400923
 H    13.535742    -2.591336    -0.230038
 C    21.356735    11.994372     0.565120
 O    21.234068    12.158923     1.771436
 C    21.339768    13.157104    -0.418466
 H    21.794130    14.028927     0.057565
 H    21.864923    12.932621    -1.352507
 H    20.300063    13.409214    -0.659799
 N    23.502112     9.624439     1.683226
 H    24.233278     9.393752     2.360942
 H    23.738523    10.153678     0.857003
 C    22.024490    10.512082     5.977551
 O    23.160976    10.639107     6.429362
 C    21.329362    11.591897     5.167738
 H    21.444636    11.406411     4.094658
 H    20.256016    11.640103     5.383913
 H    21.790526    12.553604     5.402383
 N    26.101713     8.361234     5.717854
 H    25.666672     8.000767     6.568528
 H    26.553275     9.266127     5.778662
