      89
2b-I, SCF=-3257.94774162 H, G=-3257.278965 H, H=-3257.161848 H
C               -2.12019        -1.49067        -1.13593
C               -3.49891        -1.78367        -0.90309
C               -4.27536        -0.77645        -1.53162
C               -3.38582        0.149297        -2.15043
C               -2.06079        -0.28637        -1.90277
H               -1.17109        0.198712        -2.24778
Fe              -3.03699        0.072054        -0.10603
C               -2.12219        1.576009        1.009583
C               -3.45159        1.955908        0.650013
C               -4.34613        1.002305        1.200351
C               -3.57925        0.023408        1.896671
C               -2.21176        0.372678        1.775019
H               -1.39098        -0.16729        2.200076
H               -3.95923        -0.84863         2.39963
H               -5.41507        0.995988        1.075658
H               -3.70968        2.810388        0.051032
C               -0.91554        2.369914        0.682923
O                -1.0136        3.465316        0.112938
N               0.272021        1.853512         1.06687
H               0.310197        0.971403        1.563383
C               1.538582        2.543932        0.864826
C               2.485193        2.262333         2.03434
H               2.015622        2.611374        2.954424
H               2.609179        1.183197        2.136255
C               3.848695        2.923672        1.834942
H               4.501402        2.674979        2.672542
H               3.733623        4.011438        1.836658
C               4.483277        2.486167        0.514219
C               3.555234         2.79453        -0.66023
H               3.422885        3.876782        -0.74903
H               3.982742        2.448364        -1.60153
C               2.181216        2.143275        -0.47575
N               1.290649        2.492559        -1.57375
C               0.848896        1.619695        -2.49142
O               1.242038        0.444446        -2.54348
H               0.869432        3.406662        -1.54696
H               2.289049         1.06033        -0.49921
H                4.68252        1.410903        0.546395
H               5.444057        2.980877        0.367804
H               1.319354        3.611863        0.829355
H               -3.66065        1.042344        -2.68402
H               -5.34866         -0.7014        -1.50718
H               -3.86588         -2.6181        -0.33336
C               -1.00254        -2.35916        -0.70049
O               -1.22322        -3.44433        -0.14542
N               0.246248        -1.92093        -0.97043
H               0.386928        -1.04456        -1.45857
C               1.441666        -2.69034        -0.65316
C               2.509331        -2.47338         -1.7284
H               2.106296        -2.79443        -2.68932
H               2.711052        -1.40469        -1.81508
C               3.803178        -3.21997        -1.40463
H               4.545751        -3.01605        -2.17693
H               3.619432        -4.29815        -1.42032
C               4.338442        -2.81998        -0.02916
C               3.287054        -3.06483        1.052651
H                3.07805        -4.13613        1.125481
H               3.646133        -2.74389        2.030761
C               1.980722        -2.32759        0.742719
N               0.971083         -2.6159        1.751787
C                 0.5024        -1.71383        2.626865
O               0.963354        -0.56599        2.718907
H               0.496578        -3.50125         1.68306
H               2.154937        -1.25369        0.779375
H               4.608181        -1.75976         -0.0394
H               5.247754        -3.37469        0.204783
H                1.15223        -3.74195        -0.64149
C               -0.16577        2.127187        -3.46878
C               -0.20129         1.54832        -4.73855
C                -1.1119        3.094861          -3.124
C               -1.15566        1.949174        -5.66331
H               0.518789        0.782382          -4.985
C               -2.07664        3.481705        -4.04754
H               -1.13604        3.502538        -2.12307
C               -2.09697        2.916227        -5.31842
H               -1.17184        1.503893          -6.648
H               -2.81893        4.216346        -3.76889
H               -2.84771         3.22005        -6.03441
C               -0.62941        -2.15245        3.503768
C               -0.74613         -1.5687        4.766417
C                -1.5992        -3.05864        3.069331
C               -1.80629        -1.90491        5.596899
H               -0.00467        -0.84967        5.081274
C               -2.66865        -3.38021        3.897667
H               -1.55588        -3.46693        2.069291
C               -2.77125         -2.8108        5.162801
H               -1.88575        -1.45657        6.577122
H               -3.42718        -4.06669        3.548785
H                -3.6034        -3.06383        5.804718
      89
2b-II, SCF=-3257.94881074 H, G=-3257.278779 H , H=-3257.163023 H
C               -2.55909        -0.71008        0.322416
C               -1.82688        0.174325        1.177966
C               -2.70725        1.202593         1.60323
C               -3.97604        0.971775        1.002336
C               -3.88865        -0.21152         0.22147
H               -4.67546        -0.64616        -0.37023
Fe              -2.51706        1.210836        -0.45637
C               -0.93992        1.781422         -1.6554
C               -1.98742        1.225231         -2.4572
C               -3.14686        2.017463        -2.27229
C               -2.83105        3.059793        -1.35354
C               -1.47284        2.918155        -0.96653
H               -0.95384         3.53125        -0.24926
H               -3.51551        3.802356        -0.98149
H               -4.10996        1.840665        -2.71868
H               -1.89524         0.34834        -3.07221
C               0.395089        1.165367        -1.53724
O               0.611376        0.037101        -2.01183
N               1.350718        1.849064        -0.88695
H               1.129826        2.737045        -0.45741
C               2.584851        1.190569        -0.46754
C               3.696839         1.28877        -1.51341
H               3.334532        0.874023         -2.4531
H               3.925549        2.343419        -1.68991
C               4.950037        0.552271        -1.03627
H               5.745497        0.649554        -1.77592
H               4.727176        -0.51535        -0.95142
C               5.418232        1.082179        0.321348
C               4.297028        1.029345        1.362298
H                4.02885         -0.0097        1.567753
H               4.624807        1.470844        2.303764
C               3.050288        1.769533        0.874373
N               1.998349        1.711933        1.882285
C               1.138916        2.731437        2.075176
O               1.180188        3.762827        1.386516
H               1.819154        0.801576        2.287218
H               3.287923        2.823752        0.734453
H               5.753971        2.116722        0.206759
H               6.276586        0.511233        0.677371
H               2.341636          0.1389        -0.31589
H               -4.84104         1.60606        1.091102
H               -2.44717        2.032687        2.232983
H                  -0.79        0.071523        1.442014
C               -2.05089        -2.03753        -0.12348
O                -2.6108         -3.0702        0.265943
N               -0.93353        -2.03034        -0.86832
H               -0.54745        -1.14763        -1.19468
C               -0.07679        -3.19266        -1.03599
C               0.445533        -3.29156         -2.4707
H               -0.40471        -3.39786        -3.14512
H               0.942186        -2.35433        -2.72663
C               1.421499        -4.45724        -2.63665
H               1.798043        -4.47838        -3.65997
H               0.894557        -5.40217        -2.47521
C               2.581592        -4.35129        -1.64477
C               2.067641        -4.27663        -0.20639
H               1.560089        -5.21093        0.050724
H               2.890797        -4.15641        0.498441
C               1.087755        -3.11464         -0.0269
N               0.557104         -3.0742        1.329441
C               0.815943         -2.1135        2.234114
O               1.613479        -1.18744        2.032816
H               -0.08253        -3.80478        1.596653
H               1.610684         -2.1723        -0.17882
H               3.166397        -3.45392        -1.86633
H               3.255564        -5.20183        -1.75265
H               -0.67773        -4.07239        -0.80715
C               0.122191         2.58867        3.165422
C               -0.72369        3.674004        3.405942
C               -0.02867         1.42847        3.926634
C                -1.7029        3.600465        4.387243
H                -0.6033        4.564523        2.808671
C               -1.01826        1.348383        4.897538
H               0.603617        0.569798        3.766509
C               -1.85603        2.433811        5.132023
H               -2.35134        4.446761        4.564832
H               -1.13456        0.435998        5.462775
H               -2.62629        2.369773        5.887704
C               0.075305        -2.23185        3.528611
C                -1.2735        -2.58901        3.569106
C               0.751952        -1.94262        4.714283
C               -1.93564         -2.6574        4.790229
H               -1.81559         -2.7841        2.653837
C               0.093312        -2.03378        5.932973
H                1.79202        -1.65336        4.671654
C               -1.25309        -2.38941        5.972177
H               -2.98479        -2.91519        4.815811
H               0.625227         -1.8217        6.849511
H               -1.76881        -2.44902        6.920219
      89
2b-III, SCF=-3257.94637105 H, G=-3257.275825 H, H=-3257.160460 H
C               1.548775        0.916385        1.458958
C               2.367121        -0.09387        2.048221
C               3.721591        0.240233        1.799236
C               3.751203        1.450288        1.047323
C                2.41316        1.869255        0.830002
H               2.111693        2.736427        0.269865
Fe               2.70834        -0.00848        0.004339
C               1.547473        -0.92676        -1.45341
C               2.373119        0.078833        -2.04045
C               3.724998        -0.26294        -1.78782
C               3.745722        -1.47314        -1.03585
C               2.404745        -1.88451        -0.82213
H               2.096857        -2.74996        -0.26282
H               4.623051        -1.96836        -0.65736
H               4.584792        0.314986        -2.07892
H               2.014117        0.942909        -2.56426
C               0.070155        -0.89722        -1.46783
O               -0.55663        0.113459        -1.80779
N               -0.55815         -2.0267        -1.08166
H               -0.00822        -2.82921        -0.81599
C                -1.9514        -2.00136        -0.65472
C               -2.95043        -2.21928        -1.79137
H               -2.75892        -1.48693        -2.57418
H               -2.79104        -3.21046        -2.22442
C               -4.38213        -2.09557        -1.26475
H               -5.09553        -2.27355         -2.0701
H               -4.54684        -1.07035        -0.91931
C               -4.63403        -3.06699        -0.10827
C                -3.5961        -2.90361        1.006139
H               -3.70722        -1.92139        1.474648
H               -3.74767        -3.64958        1.786272
C               -2.17196        -3.03244         0.46188
N                -1.1927        -2.89177        1.532687
C               -0.05482        -3.62164        1.556677
O               0.220796        -4.46424        0.691879
H               -1.15279        -1.98588        1.984118
H               -2.03329        -4.03021        0.047953
H               -4.59278         -4.0925        -0.48584
H               -5.63575        -2.92256          0.2982
H               -2.12452        -1.01026        -0.23595
H               4.632342        1.940523        0.671208
H               4.577308        -0.34256        2.092651
H               2.001814        -0.95589        2.571054
C               0.071279        0.895215        1.469394
O               -0.56214         -0.1119        1.807639
N               -0.54958        2.028247        1.081571
H               0.005612        2.827621        0.817381
C               -1.94178         2.01079        0.650845
C               -2.94265        2.234374        1.784783
H               -2.75742        1.500953        2.568098
H                -2.7788        3.224633        2.218281
C               -4.37359        2.118797        1.254277
H               -5.08815        2.300814        2.057694
H               -4.54318        1.094525        0.908374
C               -4.61682        3.091628        0.097135
C               -3.57682        2.922357        -1.01446
H               -3.69226        1.940779        -1.48328
H               -3.72204        3.669174        -1.79499
C               -2.15346          3.0431        -0.46634
N               -1.17211        2.896862        -1.53449
C               -0.03008        3.620311        -1.55542
O                0.24795        4.461372         -0.6899
H               -1.13609        1.990736        -1.98578
H               -2.01024        4.040072        -0.05203
H               -4.57077         4.11689        0.474833
H               -5.61825        2.952895        -0.31205
H               -2.11937        1.020689        0.231604
C               0.880435        -3.35661        2.693586
C               2.215945        -3.73594         2.54798
C               0.470322        -2.74147        3.878478
C                 3.1342        -3.47944        3.556731
H               2.522476         -4.2232        1.635019
C               1.387516        -2.49374         4.89237
H               -0.56307        -2.46222        4.018011
C               2.721892        -2.85476        4.730776
H               4.169151        -3.76277        3.427832
H               1.061396         -2.0175        5.805912
H               3.435873         -2.6526        5.516671
C               0.906733        3.349959         -2.6898
C               2.243975        3.721708        -2.54058
C                0.49634        2.737145         -3.8758
C               3.163484        3.459985        -3.54684
H               2.550798        4.207228        -1.62679
C               1.414851        2.484213        -4.88721
H               -0.53824        2.463771        -4.01812
C               2.750813        2.837654          -4.722
H               4.199675         3.73744        -3.41514
H               1.088504        2.009826        -5.80163
H               3.465758        2.631439        -5.50596
      89
2b-IV, SCF=-3257.94263912 H, G=-3257.274229 H, H=-3257.157519 H
C               -1.73158        -0.71474          2.0918
C               -2.78948        -1.24405        2.889548
C               -2.70548        -2.66206        2.835841
C               -1.60882        -3.01229        1.998369
C                -0.9997        -1.81348        1.545338
H               -0.15778        -1.73677        0.879462
Fe              -2.99677        -1.87358        0.943612
C               -3.40113        -1.13942        -0.95563
C               -3.33686        -2.56453        -0.99654
C               -4.32427        -3.07369        -0.11699
C               -5.00987        -1.96958         0.46728
C               -4.43893        -0.77452        -0.03981
H               -4.72317        0.228699        0.223399
H               -5.79536        -2.02979        1.200551
H                -4.4998        -4.11254        0.102499
H               -2.64183        -3.13783        -1.58378
C               -2.59809        -0.24241        -1.81308
O               -2.17479        -0.64079        -2.91199
N               -2.38354        1.006183        -1.36092
H               -2.56395        1.211672        -0.38093
C               -1.77508        2.051306        -2.17709
C               -2.33525         3.41554        -1.76892
H               -3.42163        3.390552        -1.85554
H               -2.10296        3.588124        -0.71482
C               -1.75186        4.544603        -2.62145
H               -2.13143        5.503847        -2.26769
H               -2.09676         4.43031        -3.65283
C               -0.22194         4.53244        -2.59928
C               0.323463        3.163562        -3.00904
H               0.043569        2.941164        -4.04235
H               1.409772        3.142476        -2.95375
C                -0.2397        2.067944        -2.09973
N               0.277287        0.742038        -2.41347
C               1.499198        0.329725        -2.04479
O               2.352336        1.101721        -1.57856
H               -0.37854        0.082042        -2.81802
H               0.054539        2.293515        -1.07408
H               0.128906        4.771532        -1.59076
H               0.172952        5.305165        -3.25962
H               -2.05352        1.841701        -3.21111
H               -1.31646        -4.01112        1.724379
H               -3.38302        -3.35046        3.310396
H               -3.52422        -0.66362        3.419398
C               -1.41696         0.72496        1.890099
O               -2.23897        1.539629        1.442762
N               -0.16163        1.059067        2.215342
H                 0.4514        0.358039        2.621621
C               0.437685          2.3426        1.874179
C               -0.06193        3.505487        2.735574
H               -1.14709        3.549317         2.67758
H               0.204507        3.312741         3.77829
C               0.565533        4.818295         2.26221
H               0.221886        5.643563        2.886558
H               0.222586        5.030057        1.245075
C               2.094205        4.742474        2.278026
C               2.610355        3.533779        1.492303
H               2.388923        3.657942        0.428564
H               3.693098        3.449817        1.585917
C               1.966352        2.235428        1.981834
N               2.535757        1.095827        1.270515
C               2.707213        -0.10701        1.850893
O               2.198182        -0.40023        2.945135
H               2.719626        1.183302        0.274236
H               2.211608        2.088291        3.034783
H               2.438875        4.667064        3.312968
H               2.525297         5.65702        1.869298
H               0.174293        2.556443        0.837179
C               3.582709        -1.08291        1.137765
C               3.309462        -2.44624        1.258792
C                4.71826        -0.66704        0.442012
C               4.160256        -3.38134        0.687607
H               2.431749        -2.75961        1.804716
C               5.583164         -1.6061         -0.1065
H               4.939306        0.386328        0.353431
C               5.305412        -2.96263        0.015401
H               3.934587        -4.43513        0.768042
H               6.470645        -1.27838        -0.62916
H               5.973774         -3.6926        -0.41922
C               1.778256        -1.12902        -2.22135
C                3.07098        -1.53284        -2.55178
C               0.783918        -2.09178         -2.0319
C               3.358626        -2.87904        -2.72474
H               3.840631        -0.78521        -2.66806
C               1.079966        -3.44083        -2.18301
H               -0.21629        -1.79574        -1.75627
C               2.364993        -3.83581        -2.54004
H               4.360955        -3.18441        -2.98725
H               0.308287        -4.18012        -2.02047
H               2.594796          -4.885        -2.66248
