74
compound [3]+ Energy = -3176.758324099
Fe    2.6271857    9.3894267    2.2176991 
C     3.8472156   10.6865966    1.9027273 
C     1.9274732    9.7950024    0.6115285 
C     1.1761057    8.3407864    2.4716488 
C     2.2361997   10.2093770    3.7603017 
P     4.0368443    7.8306078    2.4056196 
O     4.5561364   11.5705930    1.6840944 
O     1.4529558   10.0877530   -0.4017629 
O     0.1984483    7.7438083    2.6118888 
O     1.9661461   10.7564870    4.7439487 
N     5.7314366    7.7649122    2.5033736 
N     3.9530780    6.2008937    2.8768771 
C     6.2166299    6.5160367    2.8664623 
C     6.5503034    8.9402082    2.3218228 
C     5.1969082    5.6192161    3.0806011 
C     2.6916468    5.5459425    3.1307353 
H     7.2996861    6.3615568    2.9475852 
C     6.7445780    9.7909329    3.4401336 
C     7.0857178    9.2024974    1.0369280 
H     5.2560846    4.5644494    3.3760574 
C     2.0862753    4.8099820    2.0827451 
C     2.1081133    5.7071991    4.4134159 
C     7.5237783   10.9449562    3.2362845 
C     6.1680714    9.4658488    4.8128802 
C     7.8486495   10.3757973    0.8908904 
C     6.7994915    8.2861828   -0.1470396 
C     0.8400766    4.2168736    2.3566907 
C     2.7278180    4.7139778    0.7034488 
C     0.8655745    5.0836930    4.6323574 
C     2.7983101    6.4911251    5.5232671 
H     7.7037500   11.6316846    4.0758324 
C     8.0662867   11.2347124    1.9773649 
H     5.3242401    8.7576660    4.6661442 
C     5.5972846   10.6987888    5.5285264 
C     7.2161837    8.7462334    5.6831351 
H     8.2791753   10.6230399   -0.0900373 
H     6.5617490    7.2801989    0.2563561 
C     8.0042618    8.1238324   -1.0843484 
C     5.5593122    8.7785508   -0.9189978 
H     0.3300343    3.6410891    1.5711700 
C     0.2386354    4.3508001    3.6160290 
H     3.8177086    4.8814538    0.8272435 
C     2.5534348    3.3327839    0.0563890 
C     2.1917469    5.8288720   -0.2162941 
H     0.3780794    5.1790610    5.6132435 
H     3.5436082    7.1652452    5.0486787 
C     3.5763522    5.5405389    6.4529921 
C     1.8301998    7.3819150    6.3154863 
H     8.6671622   12.1461362    1.8395700 
H     5.0674054   10.3917483    6.4525125 
H     6.3962247   11.4069262    5.8280449 
H     4.8803594   11.2498594    4.8882999 
H     6.7790301    8.4597552    6.6614478 
H     7.5955393    7.8285137    5.1917433 
H     8.0835917    9.4105729    5.8755680 
H     7.7820967    7.3612689   -1.8571252 
H     8.2448098    9.0669967   -1.6158997 
H     8.9093186    7.8016035   -0.5319932 
H     5.3303621    8.0993455   -1.7650345 
H     4.6619767    8.8202894   -0.2693770 
H     5.7263251    9.7967486   -1.3267785 
H    -0.7362020    3.8776239    3.8072486 
H     3.1336737    3.2809389   -0.8862743 
H     2.9075823    2.5227369    0.7245247 
H     1.4943017    3.1267500   -0.2000520 
H     2.6763817    5.7808762   -1.2124825 
H     1.0957365    5.7312923   -0.3582288 
H     2.3871681    6.8358341    0.2041793 
H     4.1232183    6.1152466    7.2280832 
H     2.8819713    4.8449289    6.9676204 
H     4.3115041    4.9307924    5.8913889 
H     2.3951070    8.0312551    7.0141140 
H     1.2322460    8.0336258    5.6482132 
H     1.1234596    6.7816221    6.9233073 
73
compound 4 Energy = -3064.362910736
Fe    4.5080253    6.3655812    4.4926347 
H     4.4809610    5.3654145    3.3294335 
C     5.9620081    6.6472151    3.5260547 
C     3.2710123    5.1611758    4.8752351 
C     5.2877926    6.3840134    6.0711408 
P     3.4545643    8.0936950    4.2963728 
O     6.9112005    6.7813131    2.8578767 
O     2.4748148    4.3317255    5.0838115 
O     5.8071579    6.3928105    7.1202765 
N     3.8739021    9.7289879    3.9558970 
N     1.9487980    8.6674574    4.9039933 
C     2.8924635   10.6590513    4.2966240 
C     5.1159920   10.0627249    3.3125686 
C     1.7903408   10.0515180    4.8390836 
C     0.9357971    7.7588296    5.3695636 
H     3.0558986   11.7276751    4.1020592 
C     5.1370826   10.1783614    1.8993797 
C     6.2799841   10.2126416    4.1088662 
H     0.8571600   10.5160741    5.1858895 
C     0.9922690    7.2999625    6.7103186 
C    -0.0523473    7.3179097    4.4526555 
C     6.3679784   10.4856283    1.2888214 
C     3.8946998    9.9023925    1.0600022 
C     7.4844319   10.5199890    3.4482090 
C     6.2257650   10.0710921    5.6246502 
C    -0.0028130    6.3976074    7.1314274 
C     2.0742137    7.7822723    7.6680717 
C    -1.0231263    6.4141814    4.9249856 
C    -0.0207508    7.7355131    2.9867222 
H     6.4204823   10.5799432    0.1937465 
C     7.5282000   10.6597199    2.0547175 
H     3.0126028    9.9975490    1.7264162 
C     3.7070929   10.9058025   -0.0876169 
C     3.9218446    8.4509314    0.5407026 
H     8.4064355   10.6449952    4.0349099 
H     5.3572266    9.4218028    5.8593980 
C     7.4685629    9.3851356    6.2081347 
C     5.9728916   11.4379179    6.2890714 
H     0.0096238    6.0231498    8.1656403 
C    -1.0021287    5.9624381    6.2510719 
H     2.9373948    8.1023564    7.0489418 
C     1.5908785    9.0137561    8.4575453 
C     2.5802075    6.6771798    8.6056221 
H    -1.8025091    6.0494941    4.2391006 
H     0.5983733    8.6533573    2.9127599 
C    -1.4093342    8.0775681    2.4267252 
C     0.6727537    6.6459008    2.1447228 
H     8.4819345   10.8967016    1.5580978 
H     2.7409275   10.7229518   -0.6001714 
H     3.7078577   11.9514109    0.2812140 
H     4.5054379   10.8139273   -0.8525584 
H     2.9981075    8.2215257   -0.0296957 
H     4.7907597    8.2904198   -0.1310022 
H     3.9998385    7.7248479    1.3750010 
H     7.3094152    9.1600000    7.2815303 
H     7.6806038    8.4293305    5.6893501 
H     8.3713483   10.0260963    6.1342464 
H     5.8934016   11.3285129    7.3903842 
H     6.8054821   12.1397725    6.0735245 
H     5.0349594   11.9015775    5.9231158 
H    -1.7681951    5.2527086    6.6001155 
H     2.3930158    9.3895682    9.1257509 
H     1.2941943    9.8400689    7.7809778 
H     0.7126317    8.7579910    9.0865505 
H     3.4703816    7.0300459    9.1636317 
H     1.8151344    6.3833211    9.3535712 
H     2.8730355    5.7719862    8.0376980 
H    -1.9179556    8.8478378    3.0409025 
H    -1.3181831    8.4671228    1.3925034 
H    -2.0690266    7.1866188    2.3827862 
H     0.7482204    6.9599990    1.0831615 
H     1.6968040    6.4393010    2.5160454 
H     0.0998637    5.6960377    2.1831977 
75
compound 8a_eq Energy = -3276.631764437
Fe    2.6224561    9.4280888    2.1382605 
C     3.8919742   10.6874775    1.9850772 
C     1.9748760    9.9797490    0.5776716 
C     1.2016656    8.3412842    2.2739532 
C     2.2299395   10.1100365    3.7319812 
P     3.9897890    7.7568886    1.9124715 
O     4.6216414   11.5830965    1.8747553 
O     1.5398801   10.3594708   -0.4330756 
O     0.2277327    7.7126331    2.3346889 
O     1.9401469   10.6147877    4.7418232 
F     3.9423724    7.2843732    0.2942837 
N     5.6777986    7.7713496    2.2019672 
N     3.8609305    6.2416236    2.7024773 
C     6.1465484    6.5137710    2.6527758 
C     6.4975380    8.9478497    2.2244154 
C     5.1294513    5.6562756    2.9265764 
C     2.6348654    5.6046758    3.0928860 
H     7.2266152    6.3400997    2.7281769 
C     6.7204378    9.5986416    3.4685979 
C     7.0578297    9.4292666    1.0135889 
H     5.1869150    4.6165424    3.2705928 
C     2.0011697    4.7119868    2.1916048 
C     2.0948718    5.8851109    4.3787695 
C     7.5305845   10.7485094    3.4739516 
C     6.1070518    9.0789695    4.7620729 
C     7.8484815   10.5929750    1.0711670 
C     6.7999712    8.7390510   -0.3189027 
C     0.8044314    4.0947116    2.6049036 
C     2.5628270    4.4316816    0.8044988 
C     0.8998226    5.2391348    4.7437578 
C     2.7858674    6.8521795    5.3319967 
H     7.7191268   11.2740065    4.4223217 
C     8.0865372   11.2447248    2.2873626 
H     5.3065701    8.3660391    4.4788396 
C     5.4579336   10.1925980    5.5982784 
C     7.1465945    8.3027847    5.5910060 
H     8.2872137   10.9949527    0.1451400 
H     6.3061258    7.7727246   -0.0984395 
C     8.1020930    8.4408954   -1.0786771 
C     5.8216520    9.5586263   -1.1796197 
H     0.2896331    3.4017310    1.9216491 
C     0.2595930    4.3521397    3.8675283 
H     3.5433418    4.9396579    0.7326407 
C     2.7942705    2.9300502    0.5715058 
C     1.6601764    5.0430930   -0.2815496 
H     0.4549071    5.4381427    5.7292308 
H     3.3004105    7.6039525    4.6973052 
C     3.8645689    6.1380909    6.1678365 
C     1.8091879    7.6097332    6.2406718 
H     8.7089902   12.1523959    2.3111105 
H     4.8950320    9.7545404    6.4478352 
H     6.2148173   10.8816640    6.0263013 
H     4.7508839   10.7970280    4.9980406 
H     6.6860832    7.8994244    6.5159557 
H     7.5657014    7.4516620    5.0197855 
H     7.9869721    8.9643212    5.8882191 
H     7.8853874    7.8643518   -2.0009314 
H     8.6241113    9.3706166   -1.3861215 
H     8.8045157    7.8470303   -0.4597641 
H     5.6236653    9.0424776   -2.1412610 
H     4.8494074    9.6924962   -0.6666916 
H     6.2318098   10.5643554   -1.4077948 
H    -0.6774487    3.8614340    4.1726065 
H     3.2641222    2.7613362   -0.4189306 
H     3.4618813    2.4995786    1.3451138 
H     1.8433451    2.3581610    0.5892245 
H     2.0918681    4.8695426   -1.2885410 
H     0.6450547    4.5948178   -0.2637302 
H     1.5578804    6.1368110   -0.1420567 
H     4.3688137    6.8578014    6.8453007 
H     3.4111761    5.3409538    6.7929805 
H     4.6401566    5.6769279    5.5264731 
H     2.3413032    8.4204022    6.7770839 
H     0.9836824    8.0709125    5.6634397 
H     1.3598809    6.9465653    7.0085375 
75
compound 8a_ax Energy = -3276.631103299
C     5.3380428    0.3603934    0.2352496 
C     4.5675833    1.5274906    0.1777763 
C     3.1988135    1.5148672    0.5091622 
C     2.6210280    0.2765369    0.8963819 
C     3.3929116   -0.9107683    0.9942198 
C     4.7558244   -0.8439115    0.6497829 
N     1.2143248    0.2238962    1.2046123 
C     0.6787954    0.6355009    2.4497756 
C    -0.6788786    0.6346342    2.4504084 
N    -1.2149659    0.2225344    1.2056569 
C    -2.6217576    0.2763500    0.8978294 
C    -3.1990782    1.5156993    0.5130606 
C    -4.5679227    1.5295737    0.1820362 
C    -5.3388331    0.3626433    0.2371198 
C    -4.7570961   -0.8426886    0.6492907 
C    -3.3942038   -0.9107361    0.9936140 
C    -2.4068552    2.8167312    0.4788108 
C    -2.4028119    3.4437151   -0.9248485 
C    -2.7979306   -2.2068199    1.5186522 
C    -3.1429893   -2.3836107    3.0093684 
C     2.4071175    2.8161373    0.4726027 
C     2.4030172    3.4403903   -0.9322767 
C     2.7958549   -2.2057453    1.5211216 
C     3.1398474   -2.3802619    3.0123470 
P    -0.0006630   -0.0149148    0.0297140 
F    -0.0019460    1.4197929   -0.8344431 
Fe   -0.0004884   -1.5673170   -1.5071450 
C     1.5249091   -0.8553720   -2.1065849 
O     2.5076096   -0.4077701   -2.5434516 
C    -0.0004266   -2.9051598   -0.3249513 
O    -0.0005623   -3.8269723    0.3898180 
C    -0.0005700   -2.7609708   -2.8217976 
O    -0.0006208   -3.5390365   -3.6838550 
C    -1.5261369   -0.8556218   -2.1062345 
O    -2.5090759   -0.4081963   -2.5427373 
C    -2.9253903    3.8023123    1.5406888 
C    -3.2127448   -3.4344476    0.6969520 
C     2.9264354    3.8035149    1.5324143 
C     3.2106986   -3.4348965    0.7017328 
H    -1.3652079    0.8812377    3.2687281 
H     1.3656039    0.8835915    3.2672303 
H    -5.0376445    2.4766219   -0.1251346 
H    -1.3571061    2.5809570    0.7340131 
H    -5.3752988   -1.7507387    0.7103976 
H    -1.6982030   -2.1071277    1.4504962 
H     5.0375576    2.4736245   -0.1318582 
H     1.3573484    2.5812973    0.7285531 
H     5.3737150   -1.7520726    0.7125832 
H     1.6961969   -2.1057943    1.4520605 
H    -6.4052110    0.3942441   -0.0342372 
H    -2.8843722    3.3591202    2.5562258 
H    -2.3111700    4.7261763    1.5444896 
H    -3.9766269    4.0981045    1.3429368 
H    -1.7537982    4.3432823   -0.9432900 
H    -2.0158045    2.7269631   -1.6741286 
H    -3.4209556    3.7572611   -1.2355474 
H    -2.6637458   -4.3312814    1.0458799 
H    -4.2969781   -3.6489055    0.7918302 
H    -2.9820958   -3.2904760   -0.3775705 
H    -2.7859118   -1.5236932    3.6109898 
H    -4.2401216   -2.4674517    3.1557813 
H    -2.6723870   -3.3038782    3.4124072 
H     6.4045103    0.3910743   -0.0358628 
H     2.8844251    3.3627118    2.5489571 
H     2.3132366    4.7280650    1.5339238 
H     3.9781067    4.0976440    1.3344831 
H     1.7546555    4.3403956   -0.9522773 
H     2.0150544    2.7225925   -1.6800441 
H     3.4212584    3.7525781   -1.2440234 
H     2.6609812   -4.3308913    1.0516530 
H     4.2947407   -3.6498107    0.7976900 
H     2.9809161   -3.2925230   -0.3731866 
H     2.7827575   -1.5191418    3.6122219 
H     4.2368363   -2.4643362    3.1596600 
H     2.6684851   -3.2995933    3.4166229 
75
compound 8b_eq Energy = -3636.825445210
Fe    2.6074849    9.5805818    2.2320777 
C     3.9231881   10.8012473    2.1667266 
C     1.9923126   10.2669628    0.7106197 
C     1.1618235    8.5144484    2.2706319 
C     2.1955844   10.2150212    3.8406769 
P     3.9045152    7.8674051    1.9074328 
O     4.6801503   11.6787215    2.1133118 
O     1.5776884   10.7392324   -0.2675234 
O     0.1861922    7.8872218    2.2649720 
O     1.8959845   10.7088581    4.8526859 
Cl    3.6311826    7.3262227   -0.2950162 
N     5.6068825    7.8208123    2.0947859 
N     3.7853121    6.3167989    2.6422076 
C     6.0647127    6.5268334    2.4180211 
C     6.4634663    8.9733669    2.1760332 
C     5.0408480    5.6826732    2.7195717 
C     2.5626149    5.6747816    3.0486081 
H     7.1414221    6.3190954    2.4086881 
C     6.7198151    9.5248943    3.4619196 
C     7.0389176    9.5139305    0.9992569 
H     5.0917606    4.6253765    3.0057369 
C     1.9608208    4.7053938    2.2056722 
C     2.0097923    6.0132058    4.3165875 
C     7.5680617   10.6437808    3.5406264 
C     6.1225747    8.9261123    4.7280809 
C     7.8711708   10.6422832    1.1327526 
C     6.7730127    8.9220098   -0.3758749 
C     0.7615711    4.1069104    2.6409240 
C     2.5795682    4.2639517    0.8869347 
C     0.8072893    5.3910511    4.6968769 
C     2.7208132    6.9722166    5.2634126 
H     7.7821582   11.0920499    4.5225256 
C     8.1347129   11.2028961    2.3878074 
H     5.3106340    8.2393802    4.4169764 
C     5.4995350    9.9856908    5.6497264 
C     7.1752106    8.0897695    5.4786439 
H     8.3228722   11.0877275    0.2330671 
H     6.1638597    8.0082490   -0.2333216 
C     8.0757873    8.5139626   -1.0827427 
C     5.9394899    9.8853848   -1.2381812 
H     0.2741131    3.3545861    2.0021735 
C     0.1824300    4.4520348    3.8656489 
H     3.4493672    4.9179988    0.6859575 
C     3.0856943    2.8133634    0.9820549 
C     1.6071195    4.4452618   -0.2891245 
H     0.3513032    5.6405452    5.6651426 
H     3.2064611    7.7461026    4.6335900 
C     3.8314667    6.2369880    6.0380724 
C     1.7763912    7.6959570    6.2303077 
H     8.7880499   12.0850402    2.4697407 
H     4.9637598    9.4961065    6.4884753 
H     6.2687257   10.6493836    6.0951596 
H     4.7735052   10.6237244    5.1097391 
H     6.7334202    7.6245958    6.3831297 
H     7.5776349    7.2792905    4.8396562 
H     8.0258357    8.7252556    5.8018811 
H     7.8504018    8.0209284   -2.0504010 
H     8.7206019    9.3910043   -1.2990812 
H     8.6649694    7.8052509   -0.4662841 
H     5.7023220    9.4212037   -2.2170184 
H     4.9779306   10.1330850   -0.7470493 
H     6.4850027   10.8329874   -1.4296756 
H    -0.7601992    3.9798837    4.1822751 
H     3.5842930    2.5137564    0.0374349 
H     3.8150458    2.6896587    1.8081149 
H     2.2512214    2.1039004    1.1624423 
H     2.1070976    4.1833498   -1.2439054 
H     0.7128725    3.7956725   -0.1897877 
H     1.2709293    5.4978208   -0.3617596 
H     4.3551013    6.9356169    6.7222111 
H     3.4021310    5.4174356    6.6507543 
H     4.5870188    5.7988694    5.3572279 
H     2.3242776    8.4953422    6.7671869 
H     0.9253777    8.1673738    5.7003560 
H     1.3630456    7.0079568    6.9964162 
75
compound 8b_ax Energy = -3636.822070659
Fe    0.0001569   -0.9803425   -1.9117171 
C     0.0031159   -2.5482085   -1.0580186 
C    -0.0010591   -1.8444316   -3.4570532 
C    -1.5763924   -0.2591891   -2.3564300 
C     1.5742235   -0.2561026   -2.3596995 
P    -0.0000620    0.3753036   -0.1818506 
O     0.0053228   -3.6379823   -0.6456921 
O    -0.0019865   -2.4000762   -4.4763901 
O    -2.6001678    0.1783375   -2.6963726 
O     2.5966438    0.1832107   -2.7014980 
Cl   -0.0020980    2.4206505   -1.1590444 
N    -1.2143435    0.5219049    1.0152276 
N     1.2142930    0.5233648    1.0149778 
C    -0.6805054    1.0021487    2.2288157 
C    -2.6210972    0.2620241    0.8307931 
C     0.6800399    1.0031153    2.2287195 
C     2.6209019    0.2622795    0.8314862 
H    -1.3629667    1.3110479    3.0289176 
C    -3.4984535    1.3254066    0.4995499 
C    -3.0922985   -1.0647579    1.0360947 
H     1.3621563    1.3141241    3.0283152 
C     3.4987317    1.3240945    0.4963082 
C     3.0917568   -1.0639401    1.0420555 
C    -4.8609278    1.0198548    0.3101823 
C    -3.0364466    2.7717340    0.4021574 
C    -4.4611237   -1.3147717    0.8285538 
C    -2.1733888   -2.1649549    1.5500393 
C     4.8612191    1.0175302    0.3084024 
C     3.0372603    2.7702712    0.3947406 
C     4.4607430   -1.3149369    0.8361926 
C     2.1724902   -2.1622825    1.5594798 
H    -5.5602784    1.8273219    0.0450139 
C    -5.3371918   -0.2864663    0.4563734 
H    -1.9330712    2.7797601    0.4819605 
C    -3.5987854    3.5965837    1.5740896 
C    -3.3910767    3.4026214   -0.9532923 
H    -4.8524258   -2.3322540    0.9692485 
H    -1.1586982   -1.9503507    1.1585634 
C    -2.5771935   -3.5685020    1.0833966 
C    -2.0826348   -2.1143790    3.0886114 
H     5.5608042    1.8236973    0.0399402 
C     5.3371798   -0.2882974    0.4601064 
H     1.9339003    2.7785477    0.4748036 
C     3.6000231    3.5979334    1.5645093 
C     3.3919661    3.3974368   -0.9623967 
H     4.8517523   -2.3319298    0.9811040 
H     1.1577866   -1.9486485    1.1673929 
C     2.5762225   -3.5674051    1.0974063 
C     2.0819549   -2.1072200    3.0979568 
H    -6.4035100   -0.5060214    0.2935515 
H    -3.3074029    3.1632992    2.5524134 
H    -3.2174859    4.6375475    1.5331420 
H    -4.7074594    3.6415460    1.5429992 
H    -2.9654098    4.4242713   -1.0229296 
H    -2.9789030    2.8037172   -1.7881200 
H    -4.4888128    3.4867930   -1.0936640 
H    -1.7881168   -4.2990205    1.3486728 
H    -3.5158172   -3.9057914    1.5693030 
H    -2.7233727   -3.6105647   -0.0136509 
H    -1.7175296   -1.1329259    3.4473139 
H    -3.0776482   -2.2988371    3.5441379 
H    -1.3849166   -2.8932154    3.4597828 
H     6.4035525   -0.5086995    0.2988640 
H     3.3089319    3.1669559    2.5439319 
H     3.2187292    4.6388062    1.5212448 
H     4.7086864    3.6427310    1.5329620 
H     2.9677706    4.4195559   -1.0343358 
H     2.9786113    2.7971678   -1.7956320 
H     4.4897295    3.4798908   -1.1035001 
H     1.7866653   -4.2968090    1.3643164 
H     3.5142170   -3.9035680    1.5853193 
H     2.7234489   -3.6131294    0.0006840 
H     1.7171532   -1.1246631    3.4539377 
H     3.0769704   -2.2909032    3.5538473 
H     1.3840283   -2.8847534    3.4714509 
75
compound 8c_eq Energy = -5750.417261188
Fe    2.6013205    9.6343722    2.2942987 
C     3.9258300   10.8413932    2.1645799 
C     1.9168037   10.3493823    0.8148154 
C     1.1392958    8.5939970    2.3922109 
C     2.2731094   10.2670459    3.9220127 
P     3.8706648    7.9089524    1.9133154 
O     4.6865670   11.7119741    2.0704143 
O     1.4540489   10.8465468   -0.1281503 
O     0.1513182    7.9880364    2.4292733 
O     2.0214099   10.7638238    4.9454315 
Br    3.5011164    7.3822122   -0.5107759 
N     5.5773325    7.8490304    2.0781494 
N     3.7596279    6.3353545    2.6092325 
C     6.0353983    6.5503089    2.3627902 
C     6.4432970    8.9961747    2.1659950 
C     5.0122410    5.7005082    2.6577052 
C     2.5431705    5.6817260    3.0206479 
H     7.1113549    6.3402774    2.3379648 
C     6.6981055    9.5388933    3.4563593 
C     7.0306008    9.5360521    0.9954815 
H     5.0661723    4.6381558    2.9229599 
C     1.9507605    4.6967851    2.1880319 
C     1.9930496    6.0190981    4.2902942 
C     7.5527882   10.6521666    3.5438151 
C     6.1023927    8.9307741    4.7186188 
C     7.8720460   10.6564619    1.1385654 
C     6.7784410    8.9468594   -0.3825994 
C     0.7583924    4.0906284    2.6316560 
C     2.5827161    4.2286816    0.8848082 
C     0.7973747    5.3885914    4.6780360 
C     2.7046927    6.9749957    5.2398065 
H     7.7653409   11.0941115    4.5286763 
C     8.1305585   11.2116562    2.3967343 
H     5.2638936    8.2768536    4.4065481 
C     5.5307938    9.9858703    5.6774210 
C     7.1424162    8.0452880    5.4302934 
H     8.3341334   11.1000327    0.2432663 
H     6.1116585    8.0714330   -0.2551918 
C     8.0819963    8.4518509   -1.0309977 
C     6.0386761    9.9456155   -1.2877606 
H     0.2787368    3.3265341    2.0014042 
C     0.1774734    4.4404535    3.8541405 
H     3.4143020    4.9192099    0.6444509 
C     3.1672130    2.8132239    1.0497648 
C     1.5984388    4.2900545   -0.2930600 
H     0.3440513    5.6381692    5.6474573 
H     3.1968875    7.7483095    4.6151118 
C     3.8085128    6.2308660    6.0156639 
C     1.7604143    7.7021238    6.2043157 
H     8.7894474   12.0888861    2.4861449 
H     4.9812413    9.4929785    6.5051402 
H     6.3305135   10.6018257    6.1372340 
H     4.8286645   10.6705597    5.1639679 
H     6.7032969    7.5738755    6.3327379 
H     7.5086507    7.2374230    4.7669063 
H     8.0174114    8.6483584    5.7504932 
H     7.8676586    7.9685395   -2.0060797 
H     8.7899875    9.2856413   -1.2199028 
H     8.5972138    7.7105824   -0.3871039 
H     5.7996301    9.4769546   -2.2638633 
H     5.0816216   10.2664173   -0.8307224 
H     6.6510625   10.8508688   -1.4816067 
H    -0.7603348    3.9622931    4.1759236 
H     3.6793811    2.4942102    0.1188299 
H     3.9022127    2.7665819    1.8784604 
H     2.3699224    2.0722350    1.2679474 
H     2.1153406    4.0210852   -1.2366033 
H     0.7523003    3.5840347   -0.1628967 
H     1.1892634    5.3120839   -0.4128468 
H     4.3362357    6.9248291    6.7013535 
H     3.3723105    5.4136399    6.6265405 
H     4.5616259    5.7874293    5.3353117 
H     2.3109894    8.4953106    6.7473665 
H     0.9158808    8.1815133    5.6708823 
H     1.3370476    7.0147703    6.9653834 
75
compound 8c_ax Energy = -5750.412719471
Fe   -0.0009089   -0.9330478   -1.9548270 
C    -0.0106279   -2.5086692   -1.1177630 
C     0.0006021   -1.7730706   -3.5127822 
C    -1.5844156   -0.2195555   -2.3921553 
C     1.5888986   -0.2290418   -2.3850360 
P    -0.0001057    0.4191244   -0.2202544 
O    -0.0177466   -3.6044797   -0.7223190 
O     0.0016461   -2.3138821   -4.5400578 
O    -2.6151178    0.2077653   -2.7231355 
O     2.6230580    0.1929291   -2.7121445 
Br    0.0029385    2.6540622   -1.2940257 
N    -1.2145087    0.5606040    0.9828989 
N     1.2156452    0.5601999    0.9818033 
C    -0.6800941    1.0502547    2.1886498 
C    -2.6172738    0.2616382    0.8154430 
C     0.6824485    1.0497265    2.1881519 
C     2.6183776    0.2627524    0.8127093 
H    -1.3604837    1.3676708    2.9872084 
C    -3.5290335    1.2956261    0.4845859 
C    -3.0493953   -1.0758261    1.0411035 
H     1.3635908    1.3669980    2.9861703 
C     3.5303687    1.2990209    0.4895394 
C     3.0504609   -1.0762861    1.0292201 
C    -4.8832292    0.9485712    0.3076177 
C    -3.1142734    2.7553220    0.3851976 
C    -4.4118812   -1.3672024    0.8455955 
C    -2.1030857   -2.1431045    1.5747937 
C     4.8851445    0.9535640    0.3134120 
C     3.1151622    2.7588770    0.3948473 
C     4.4134328   -1.3659773    0.8345386 
C     2.1027988   -2.1475963    1.5520628 
H    -5.6074721    1.7334509    0.0421624 
C    -5.3200627   -0.3696064    0.4676615 
H    -2.0087949    2.7956292    0.4253829 
C    -3.6570178    3.5488230    1.5880447 
C    -3.5383330    3.3926179   -0.9465080 
H    -4.7726413   -2.3936120    1.0014173 
H    -1.0942447   -1.9176169    1.1735697 
C    -2.4796118   -3.5672255    1.1487923 
C    -2.0105056   -2.0534262    3.1118427 
H     5.6096276    1.7402548    0.0540302 
C     5.3222604   -0.3654202    0.4659914 
H     2.0096646    2.7988083    0.4356855 
C     3.6587532    3.5499042    1.5988563 
C     3.5382953    3.3987927   -0.9359989 
H     4.7739136   -2.3934335    0.9840169 
H     1.0949657   -1.9174348    1.1512720 
C     2.4782439   -3.5677447    1.1124370 
C     2.0075471   -2.0714010    3.0895736 
H    -6.3803222   -0.6220617    0.3134293 
H    -3.3172580    3.1137660    2.5497769 
H    -3.3093421    4.6014599    1.5460258 
H    -4.7670000    3.5591831    1.5973943 
H    -3.1323992    4.4216093   -1.0238813 
H    -3.1528351    2.8094722   -1.8051663 
H    -4.6423456    3.4600968   -1.0379410 
H    -1.6701379   -4.2719404    1.4226275 
H    -3.4030387   -3.9132268    1.6571160 
H    -2.6394726   -3.6428849    0.0558106 
H    -1.6605693   -1.0585788    3.4475299 
H    -3.0023506   -2.2428563    3.5720368 
H    -1.3011629   -2.8126555    3.5006028 
H     6.3830263   -0.6163668    0.3128655 
H     3.3193697    3.1131743    2.5599613 
H     3.3113051    4.6026883    1.5590363 
H     4.7687297    3.5600308    1.6077746 
H     3.1314089    4.4275305   -1.0116838 
H     3.1529849    2.8166138   -1.7954175 
H     4.6422323    3.4672569   -1.0275686 
H     1.6687687   -4.2746430    1.3804352 
H     3.4022027   -3.9191720    1.6160140 
H     2.6365647   -3.6326896    0.0184421 
H     1.6586468   -1.0786974    3.4329117 
H     2.9980626   -2.2665529    3.5502965 
H     1.2960329   -2.8326277    3.4703663 
75
compound 8d_eq Energy = -3474.645651481
Fe    2.5727355    9.6740174    2.3458087 
C     3.8966103   10.8752215    2.1579365 
C     1.8150713   10.4253259    0.9196423 
C     1.1091676    8.6400504    2.4873216 
C     2.3123635   10.2938805    3.9901939 
P     3.8307079    7.9513181    1.9093567 
O     4.6569872   11.7406863    2.0241501 
O     1.2993769   10.9540536    0.0230227 
O     0.1185232    8.0414061    2.5538059 
O     2.0955392   10.7862092    5.0234802 
I     3.3582127    7.4528023   -0.8148774 
N     5.5434655    7.8873250    2.0568420 
N     3.7335812    6.3545024    2.5666639 
C     6.0049192    6.5869532    2.3026655 
C     6.4141804    9.0326967    2.1558179 
C     4.9854423    5.7260585    2.5879904 
C     2.5272213    5.6886940    2.9940151 
H     7.0810714    6.3798323    2.2670217 
C     6.6616220    9.5672737    3.4511282 
C     7.0166983    9.5728379    0.9938660 
H     5.0480594    4.6591127    2.8314495 
C     1.9349981    4.6914062    2.1749108 
C     1.9935716    6.0207376    4.2724810 
C     7.5158304   10.6801307    3.5495317 
C     6.0735089    8.9429140    4.7086147 
C     7.8612110   10.6892352    1.1485359 
C     6.7955089    8.9733795   -0.3840374 
C     0.7533665    4.0778934    2.6365661 
C     2.5631984    4.2069457    0.8760239 
C     0.8081052    5.3818546    4.6774375 
C     2.7159629    6.9687020    5.2217013 
H     7.7215170   11.1168866    4.5379466 
C     8.1055586   11.2425321    2.4101792 
H     5.2186697    8.3105516    4.3963645 
C     5.5386876    9.9840120    5.7027211 
C     7.1119160    8.0246668    5.3812245 
H     8.3363538   11.1306626    0.2592525 
H     6.0431469    8.1663266   -0.2802750 
C     8.0882094    8.3373603   -0.9231460 
C     6.2153433   10.0021950   -1.3663411 
H     0.2736660    3.3059182    2.0165920 
C     0.1836702    4.4283322    3.8640327 
H     3.3519900    4.9307590    0.5900513 
C     3.2247923    2.8309533    1.0857049 
C     1.5571644    4.1597696   -0.2834353 
H     0.3679390    5.6283762    5.6535889 
H     3.2076629    7.7446795    4.6005013 
C     3.8204099    6.2112872    5.9839194 
C     1.7827991    7.6934105    6.1989288 
H     8.7647340   12.1184973    2.5088954 
H     4.9847290    9.4815797    6.5215932 
H     6.3589322   10.5645106    6.1722282 
H     4.8502447   10.7015320    5.2167346 
H     6.6826035    7.5415608    6.2820524 
H     7.4532570    7.2253786    4.6947363 
H     8.0021222    8.6075973    5.6965456 
H     7.9003791    7.8522535   -1.9028412 
H     8.8853264    9.0961034   -1.0691497 
H     8.4793343    7.5664573   -0.2285303 
H     5.9770570    9.5157526   -2.3336995 
H     5.2764881   10.4420638   -0.9747569 
H     6.9286320   10.8288100   -1.5658160 
H    -0.7464516    3.9442341    4.1987874 
H     3.7390116    2.5033689    0.1589154 
H     3.9717531    2.8507593    1.9043711 
H     2.4677706    2.0610529    1.3435290 
H     2.0784491    3.9024311   -1.2275119 
H     0.7699467    3.3953896   -0.1182404 
H     1.0689230    5.1431793   -0.4273173 
H     4.3564544    6.8959626    6.6723063 
H     3.3829227    5.3914718    6.5902868 
H     4.5663204    5.7685729    5.2951154 
H     2.3417171    8.4794764    6.7436101 
H     0.9364628    8.1809686    5.6759342 
H     1.3620778    7.0027424    6.9583255 
75
compound 8d_ax Energy = -3474.641778590
Fe   -0.0515169   -0.4176885   -2.0810709 
C    -0.8898874   -1.7692750   -1.2730847 
C     0.1567532   -1.5089955   -3.4615003 
C    -1.1655068    0.6794949   -2.9500255 
C     1.6597941    0.0737181   -2.3033629 
P    -0.0382464    0.7576168   -0.2321479 
O    -1.4681861   -2.6868339   -0.8488342 
O     0.2950075   -2.2261095   -4.3639686 
O    -1.8865798    1.3341969   -3.5839203 
O     2.7491006    0.3990458   -2.5502808 
I     0.1709138    3.4156557   -0.9392277 
N    -1.2379680    0.7265245    1.0047266 
N     1.1991715    0.6836592    0.9687554 
C    -0.6701815    1.0987472    2.2364394 
C    -2.5790425    0.1872027    0.9141618 
C     0.6954806    1.0645552    2.2176722 
C     2.5645721    0.2882442    0.7363631 
H    -1.3271924    1.3599060    3.0732142 
C    -3.5736853    0.8688852    0.1616852 
C    -2.8695529   -1.0240640    1.6069395 
H     1.3889338    1.2848453    3.0380251 
C     3.5934503    1.2609261    0.6524220 
C     2.8393570   -1.1039609    0.6197445 
C    -4.8508166    0.2858537    0.0664682 
C    -3.3037394    2.2371628   -0.4404442 
C    -4.1736424   -1.5455323    1.4960229 
C    -1.8689928   -1.7450623    2.5077409 
C     4.9011706    0.8129828    0.3820902 
C     3.3469282    2.7418626    0.8933539 
C     4.1603154   -1.4936235    0.3344117 
C     1.7850035   -2.1600430    0.9179872 
H    -5.6296703    0.7908418   -0.5213068 
C    -5.1515457   -0.9130660    0.7231554 
H    -2.2680345    2.2365554   -0.8363631 
C    -3.3471743    3.3128544    0.6615144 
C    -4.2245289    2.6136761   -1.6046726 
H    -4.4212589   -2.4789175    2.0222344 
H    -0.8544533   -1.3805868    2.2514155 
C    -1.8710599   -3.2724542    2.3298207 
C    -2.1369408   -1.3991845    3.9871471 
H     5.7147578    1.5499601    0.3067734 
C     5.1820299   -0.5452951    0.2021286 
H     2.2506887    2.9001378    0.9193437 
C     3.9209937    3.1704814    2.2565350 
C     3.8986322    3.6137119   -0.2445676 
H     4.3961246   -2.5627333    0.2303669 
H     0.7933080   -1.6921849    0.7667965 
C     1.8582974   -3.3833498   -0.0026539 
C     1.8792746   -2.5636919    2.4023965 
H    -6.1575113   -1.3515645    0.6387291 
H    -2.6270467    3.0953581    1.4745632 
H    -3.0872200    4.3050759    0.2406267 
H    -4.3625376    3.3745074    1.1055454 
H    -3.8606413    3.5479953   -2.0769664 
H    -4.2456893    1.8281032   -2.3849302 
H    -5.2659748    2.7992878   -1.2690233 
H    -1.0790097   -3.7237919    2.9606413 
H    -2.8313654   -3.7229161    2.6532721 
H    -1.6896108   -3.5647327    1.2798519 
H    -2.1408409   -0.3080841    4.1712555 
H    -3.1246852   -1.7957100    4.3016595 
H    -1.3644176   -1.8575655    4.6382077 
H     6.2085619   -0.8704013   -0.0261159 
H     3.4985158    2.5695415    3.0871362 
H     3.6928981    4.2379200    2.4544789 
H     5.0242074    3.0495994    2.2831104 
H     3.6006840    4.6712851   -0.0951727 
H     3.5006460    3.2845899   -1.2244421 
H     5.0069634    3.5810866   -0.2888305 
H     0.9967236   -4.0541478    0.1869650 
H     2.7803974   -3.9766993    0.1642464 
H     1.8281838   -3.0793301   -1.0676617 
H     1.7359908   -1.6894912    3.0690236 
H     2.8725060   -3.0036966    2.6283001 
H     1.1058877   -3.3173601    2.6524396 
75
compund 9_eq Energy = -3177.496829422
Fe    2.6374843    9.4056010    2.0608742 
C     3.9320784   10.6412020    1.9254641 
C     1.9460247   10.0387058    0.5545562 
C     1.2395768    8.2886275    2.1736657 
C     2.2219656   10.0829947    3.6487088 
P     4.0122828    7.7086892    1.8411016 
O     4.6669182   11.5357778    1.8268122 
O     1.4679528   10.4815972   -0.4123057 
O     0.2682417    7.6515274    2.2213792 
O     1.9145604   10.5892536    4.6536408 
H     4.0145435    7.1864449    0.4774842 
N     5.7154003    7.7565979    2.1634029 
N     3.8619977    6.2425997    2.7574296 
C     6.1591340    6.4970566    2.6493967 
C     6.5319224    8.9280945    2.2242442 
C     5.1377806    5.6603079    2.9655792 
C     2.6408959    5.6050753    3.1435948 
H     7.2364353    6.3150053    2.7501539 
C     6.7508446    9.5654588    3.4754415 
C     7.1106664    9.4193202    1.0235490 
H     5.2003669    4.6386609    3.3617408 
C     2.0249018    4.6919574    2.2480402 
C     2.0771823    5.8981829    4.4163290 
C     7.5669227   10.7122985    3.4982695 
C     6.1270983    9.0336719    4.7586813 
C     7.9079224   10.5762468    1.0959887 
C     6.8433352    8.7290691   -0.3084188 
C     0.8318589    4.0636293    2.6530390 
C     2.6047631    4.4282087    0.8637793 
C     0.8848715    5.2428238    4.7759038 
C     2.7482115    6.8896107    5.3582940 
H     7.7506479   11.2274427    4.4537532 
C     8.1363813   11.2162769    2.3218591 
H     5.3469142    8.3046969    4.4599279 
C     5.4418845   10.1353416    5.5824234 
C     7.1688642    8.2795714    5.6055211 
H     8.3610331   10.9827381    0.1791665 
H     6.5266252    7.6916759   -0.0709937 
C     8.0887122    8.6437677   -1.2032376 
C     5.6762166    9.4077183   -1.0515224 
H     0.3330610    3.3561993    1.9727908 
C     0.2683284    4.3327746    3.9060042 
H     3.6373729    4.8334106    0.8559658 
C     2.7001829    2.9300631    0.5350361 
C     1.8028997    5.1864128   -0.2112229 
H     0.4245253    5.4512090    5.7526989 
H     3.2509735    7.6394616    4.7116481 
C     3.8396838    6.2041733    6.2021254 
C     1.7582964    7.6410459    6.2575948 
H     8.7641682   12.1202339    2.3599202 
H     4.8790790    9.6880447    6.4273754 
H     6.1771305   10.8446346    6.0157045 
H     4.7274962   10.7191239    4.9705300 
H     6.7018432    7.8667856    6.5231707 
H     7.6149241    7.4372693    5.0412557 
H     7.9908381    8.9578641    5.9170418 
H     7.8731631    8.0292905   -2.1008578 
H     8.4108032    9.6432228   -1.5621884 
H     8.9434780    8.1830199   -0.6682050 
H     5.4724432    8.8965939   -2.0148436 
H     4.7411013    9.3873820   -0.4562409 
H     5.9096680   10.4711649   -1.2669882 
H    -0.6656465    3.8329019    4.2067964 
H     3.2097053    2.7818367   -0.4389079 
H     3.2738606    2.3820770    1.3095508 
H     1.6986897    2.4586385    0.4570326 
H     2.2453904    5.0286242   -1.2163207 
H     0.7491169    4.8390347   -0.2403386 
H     1.7871657    6.2775379   -0.0151244 
H     4.3249577    6.9381473    6.8783342 
H     3.4031217    5.3992328    6.8296578 
H     4.6279760    5.7582431    5.5651285 
H     2.2772317    8.4651518    6.7866488 
H     0.9279153    8.0847965    5.6735370 
H     1.3169046    6.9792662    7.0316290 
75
compound 9_ax Energy = -3177.502756450
Fe    0.0020299   -1.6143366   -1.4690928 
C    -0.0025503   -2.8798366   -0.2124888 
C     0.0069668   -2.8619253   -2.7460728 
C    -1.5021278   -0.8848417   -2.0880435 
C     1.5088007   -0.8846727   -2.0815879 
P     0.0005422   -0.0195340    0.0470903 
O    -0.0051185   -3.7361886    0.5814340 
O     0.0112661   -3.6672565   -3.5841415 
O    -2.4685909   -0.4135380   -2.5425755 
O     2.4771996   -0.4135243   -2.5321790 
H     0.0039600    1.2518961   -0.6425374 
N    -1.2255800    0.1434826    1.2529305 
N     1.2234578    0.1408349    1.2566250 
C    -0.6811701    0.3300785    2.5494837 
C    -2.6184459    0.2833761    0.9407809 
C     0.6752188    0.3287826    2.5513273 
C     2.6167101    0.2826388    0.9458659 
H    -1.3637219    0.4049974    3.4054284 
C    -3.1093526    1.5513674    0.5266965 
C    -3.4746862   -0.8446919    1.0495483 
H     1.3548397    0.4043647    3.4091509 
C     3.1077230    1.5531850    0.5394538 
C     3.4730153   -0.8463597    1.0458903 
C    -4.4734078    1.6611927    0.1957961 
C    -2.2108799    2.7802835    0.4515829 
C    -4.8327947   -0.6814699    0.7165575 
C    -2.9640769   -2.1864556    1.5510423 
C     4.4712600    1.6648799    0.2071417 
C     2.2098858    2.7829106    0.4715757 
C     4.8304330   -0.6816104    0.7104722 
C     2.9635153   -2.1913972    1.5398271 
H    -4.8728901    2.6327887   -0.1341974 
C    -5.3287080    0.5557570    0.2862505 
H    -1.1925006    2.4664536    0.7575906 
C    -2.6575476    3.8628887    1.4494959 
C    -2.1208326    3.3317830   -0.9817344 
H    -5.5145584   -1.5423388    0.7943302 
H    -1.8598984   -2.1189252    1.5814356 
C    -3.3359949   -3.3449642    0.6132972 
C    -3.4464163   -2.4482396    2.9901659 
H     4.8708132    2.6388279   -0.1162343 
C     5.3259701    0.5581987    0.2870957 
H     1.1912955    2.4683323    0.7762047 
C     2.6581972    3.8602845    1.4744210 
C     2.1204195    3.3416194   -0.9590168 
H     5.5117556   -1.5435962    0.7810571 
H     1.8595115   -2.1234905    1.5748581 
C     3.3318189   -3.3435287    0.5928469 
C     3.4512205   -2.4641249    2.9750660 
H    -6.3933206    0.6601170    0.0250882 
H    -2.6755853    3.4696236    2.4858725 
H    -1.9626093    4.7274374    1.4215428 
H    -3.6735945    4.2403753    1.2112685 
H    -1.3929006    4.1673879   -1.0347745 
H    -1.7991741    2.5478685   -1.6970113 
H    -3.1017889    3.7174819   -1.3288612 
H    -2.8696137   -4.2872843    0.9646416 
H    -4.4327723   -3.5081503    0.5724439 
H    -2.9762082   -3.1507405   -0.4167878 
H    -3.1299694   -1.6373315    3.6771520 
H    -4.5536420   -2.5168324    3.0356364 
H    -3.0311558   -3.4034216    3.3727154 
H     6.3894700    0.6641413    0.0219814 
H     2.6767449    3.4619807    2.5088628 
H     1.9639706    4.7255218    1.4511773 
H     3.6743889    4.2380660    1.2371283 
H     1.3932251    4.1780619   -1.0080986 
H     1.7984077    2.5614666   -1.6782135 
H     3.1017129    3.7283534   -1.3040827 
H     2.8674870   -4.2883511    0.9402258 
H     4.4285002   -3.5058454    0.5461649 
H     2.9673067   -3.1428880   -0.4342787 
H     3.1374855   -1.6586234    3.6695100 
H     4.5585870   -2.5333560    3.0159091 
H     3.0370755   -3.4220809    3.3518315 
73
compound 10a Energy = -3163.452603549
Fe    4.3948974    6.3456274    4.2521085 
F     4.0010574    5.5163322    2.5553408 
C     6.0189750    6.7126975    3.5504268 
C     3.2180844    5.1661850    4.9491189 
C     4.9771114    6.7265600    5.8429046 
P     3.2916701    8.1168685    3.9944386 
O     7.0540559    6.9285918    3.0704307 
O     2.4605672    4.3899163    5.3639108 
O     5.3748858    6.9714935    6.9166325 
N     3.9178328    9.7292428    4.0427636 
N     1.9878931    8.6655954    4.9904749 
C     3.1506637   10.6215038    4.7773119 
C     5.1172067   10.0572875    3.3212339 
C     2.0440632   10.0117124    5.3204990 
C     0.9433765    7.7549145    5.3733353 
H     3.4442881   11.6758597    4.8473193 
C     5.0873347   10.0345102    1.9010947 
C     6.3061906   10.3206939    4.0505618 
H     1.2494688   10.4665736    5.9241017 
C     0.8736314    7.3194261    6.7225138 
C     0.0627349    7.2660397    4.3713499 
C     6.2904199   10.3073484    1.2214706 
C     3.8289960    9.7042861    1.1047432 
C     7.4718132   10.6126092    3.3185018 
C     6.3488049   10.2790066    5.5730205 
C    -0.1407699    6.4059198    7.0634361 
C     1.8617868    7.7965629    7.7795109 
C    -0.9168569    6.3340287    4.7657183 
C     0.1605721    7.6849563    2.9079881 
H     6.3016654   10.2894922    0.1212697 
C     7.4676829   10.6040512    1.9181787 
H     2.9704603    9.7120806    1.8083857 
C     3.5333026   10.7650612    0.0311328 
C     3.9128037    8.2925139    0.4910391 
H     8.4064192   10.8286447    3.8573834 
H     5.4152761    9.7920056    5.9212451 
C     7.5224419    9.4336906    6.0954909 
C     6.3866637   11.6997340    6.1658554 
H    -0.2237960    6.0562982    8.1033682 
C    -1.0272567    5.9151911    6.0968422 
H     2.7026233    8.2921631    7.2530870 
C     1.2149206    8.8358847    8.7135937 
C     2.4568659    6.6289917    8.5841481 
H    -1.6095620    5.9312308    4.0115159 
H     0.8547545    8.5491702    2.8482371 
C    -1.1923087    8.1623937    2.3541283 
C     0.7533059    6.5534674    2.0445993 
H     8.3938242   10.8208833    1.3644772 
H     2.5652740   10.5472839   -0.4639833 
H     3.4757769   11.7820203    0.4687771 
H     4.3114449   10.7786951   -0.7595135 
H     2.9923091    8.0759485   -0.0898463 
H     4.7743916    8.2210712   -0.2054837 
H     4.0210056    7.4931272    1.2546018 
H     7.4417035    9.3053956    7.1933975 
H     7.5339146    8.4264320    5.6360022 
H     8.4997426    9.9149054    5.8864430 
H     6.3727276   11.6611651    7.2742773 
H     7.3116834   12.2292288    5.8560640 
H     5.5239076   12.3091249    5.8308379 
H    -1.8049975    5.1905152    6.3819472 
H     1.9529081    9.2106018    9.4519794 
H     0.8178643    9.7044303    8.1514049 
H     0.3703503    8.3858394    9.2758868 
H     3.2712791    6.9938384    9.2413954 
H     1.6960966    6.1466352    9.2315058 
H     2.8798500    5.8512809    7.9193810 
H    -1.6225743    8.9740651    2.9746300 
H    -1.0674483    8.5466957    1.3214613 
H    -1.9335121    7.3380444    2.3108553 
H     0.8113368    6.8754957    0.9841419 
H     1.7761172    6.2570857    2.3604701 
H     0.1068149    5.6518529    2.0871181 
73
compound 10b Energy = -3523.683702706
Fe    4.4761586    6.3294322    4.4028013 
Cl    4.2610041    4.9846131    2.4850358 
C     6.0524120    6.7614932    3.6493228 
C     3.2286075    5.2071581    5.0524857 
C     5.1276295    6.5759672    5.9899760 
P     3.3723372    8.0629669    4.0966430 
O     7.0699277    7.0006260    3.1431023 
O     2.4399185    4.4502115    5.4447219 
O     5.5608938    6.7535548    7.0625423 
N     3.9107458    9.6998232    3.9983762 
N     1.9841378    8.6380426    4.9454739 
C     3.0471085   10.6250061    4.5714371 
C     5.1257803   10.0344918    3.3055933 
C     1.9425387   10.0162645    5.1143414 
C     0.9488325    7.7302817    5.3605101 
H     3.2797200   11.6958041    4.5217161 
C     5.1120741   10.0671989    1.8878402 
C     6.3026669   10.2606053    4.0642920 
H     1.0785255   10.4830825    5.6028952 
C     0.9259156    7.2942514    6.7100517 
C     0.0289012    7.2595549    4.3890976 
C     6.3260328   10.3528045    1.2337125 
C     3.8535873    9.7716782    1.0803543 
C     7.4834863   10.5595118    3.3602335 
C     6.2973582   10.1856099    5.5857114 
C    -0.0797992    6.3837747    7.0826581 
C     1.9483616    7.7884802    7.7254218 
C    -0.9453776    6.3350366    4.8125648 
C     0.0951127    7.6938355    2.9295417 
H     6.3534278   10.3776933    0.1338588 
C     7.4968504   10.6038195    1.9598824 
H     2.9970315    9.7557061    1.7856058 
C     3.5614535   10.8680195    0.0430603 
C     3.9362698    8.3809869    0.4231091 
H     8.4134083   10.7445930    3.9180057 
H     5.3833174    9.6317490    5.8843181 
C     7.5027084    9.4129025    6.1432384 
C     6.2105721   11.5939346    6.2034740 
H    -0.1286251    6.0278233    8.1223726 
C    -1.0050673    5.9071030    6.1446744 
H     2.8000579    8.2127151    7.1544018 
C     1.3595819    8.9185919    8.5906290 
C     2.5047326    6.6563144    8.6026312 
H    -1.6700368    5.9427919    4.0831131 
H     0.8063455    8.5430885    2.8624536 
C    -1.2615438    8.2023711    2.4155431 
C     0.6452642    6.5603870    2.0432993 
H     8.4338932   10.8283788    1.4278905 
H     2.5976088   10.6657976   -0.4666096 
H     3.4979034   11.8684746    0.5164091 
H     4.3457592   10.9117708   -0.7404870 
H     3.0008576    8.1609768   -0.1318088 
H     4.7778324    8.3368080   -0.2993335 
H     4.0857364    7.5712573    1.1665903 
H     7.3799778    9.2505421    7.2325525 
H     7.6084649    8.4211999    5.6622251 
H     8.4518709    9.9673836    5.9941308 
H     6.1637507   11.5331758    7.3100540 
H     7.1029789   12.1955800    5.9321565 
H     5.3150164   12.1427016    5.8507509 
H    -1.7767966    5.1859944    6.4543464 
H     2.1201298    9.3039924    9.3001012 
H     1.0047074    9.7669377    7.9725069 
H     0.4967533    8.5486774    9.1828534 
H     3.3486721    7.0296360    9.2161593 
H     1.7371358    6.2598017    9.2984298 
H     2.8779543    5.8126253    7.9903536 
H    -1.6554670    9.0213116    3.0504497 
H    -1.1589160    8.5871535    1.3805884 
H    -2.0212277    7.3941035    2.3928263 
H     0.7249745    6.8995875    0.9897256 
H     1.6515426    6.2231357    2.3663509 
H    -0.0302583    5.6798071    2.0660543 
73
compound 10c Energy = -5637.282177747
Fe    4.4799501    6.3235737    4.4024180 
Br    4.3325152    4.8132163    2.4260054 
C     6.0454200    6.7776362    3.6415636 
C     3.2139612    5.2187794    5.0440593 
C     5.1528652    6.5261637    5.9885646 
P     3.3803985    8.0553294    4.1038290 
O     7.0639563    7.0384247    3.1471901 
O     2.4163054    4.4781998    5.4504539 
O     5.5939787    6.6869661    7.0602999 
N     3.9047701    9.6937722    3.9781914 
N     1.9773787    8.6323084    4.9246534 
C     3.0263522   10.6219621    4.5254059 
C     5.1266437   10.0355515    3.3004913 
C     1.9222477   10.0138432    5.0676442 
C     0.9445649    7.7295633    5.3573774 
H     3.2509876   11.6934762    4.4577308 
C     5.1225882   10.0977583    1.8838471 
C     6.2961633   10.2511157    4.0729385 
H     1.0485046   10.4809399    5.5383508 
C     0.9404564    7.2969116    6.7078657 
C     0.0007256    7.2708550    4.4035975 
C     6.3403312   10.3989748    1.2443031 
C     3.8688830    9.8086643    1.0667608 
C     7.4818592   10.5652531    3.3836563 
C     6.2768159   10.1553746    5.5930439 
C    -0.0673808    6.3964360    7.0989222 
C     1.9811273    7.7880104    7.7060062 
C    -0.9754036    6.3569265    4.8447390 
C     0.0531938    7.7038962    2.9431596 
H     6.3762696   10.4472709    0.1456192 
C     7.5052454   10.6370791    1.9846879 
H     3.0037738    9.8319959    1.7616541 
C     3.6119041   10.8749266   -0.0095126 
C     3.9326440    8.3958242    0.4559710 
H     8.4070170   10.7425083    3.9516855 
H     5.3673951    9.5851052    5.8751771 
C     7.4867013    9.3925416    6.1539508 
C     6.1628027   11.5542439    6.2277786 
H    -0.1022152    6.0423653    8.1397606 
C    -1.0142179    5.9293138    6.1779743 
H     2.8326066    8.1934535    7.1207557 
C     1.4178096    8.9377519    8.5624180 
C     2.5313656    6.6597280    8.5918188 
H    -1.7186737    5.9732985    4.1298387 
H     0.7342423    8.5778851    2.8773307 
C    -1.3171602    8.1594569    2.4178144 
C     0.6498767    6.5866457    2.0662640 
H     8.4457300   10.8740106    1.4642856 
H     2.6467237   10.6786735   -0.5187359 
H     3.5702814   11.8927450    0.4278112 
H     4.4009926   10.8713012   -0.7892383 
H     3.0028016    8.1743197   -0.1074420 
H     4.7870928    8.3099114   -0.2472440 
H     4.0537640    7.6111743    1.2304899 
H     7.3547429    9.2153560    7.2398335 
H     7.6114277    8.4084920    5.6619860 
H     8.4294801    9.9619736    6.0218586 
H     6.1034187   11.4781409    7.3327829 
H     7.0498671   12.1714989    5.9748242 
H     5.2636346   12.0945937    5.8713665 
H    -1.7876996    5.2164439    6.5019565 
H     2.1918283    9.3219574    9.2578002 
H     1.0679550    9.7825344    7.9366510 
H     0.5568150    8.5875343    9.1690027 
H     3.3871957    7.0292317    9.1909547 
H     1.7661020    6.2837379    9.3013769 
H     2.8855382    5.8026953    7.9868627 
H    -1.7485480    8.9620652    3.0491110 
H    -1.2197388    8.5484808    1.3840606 
H    -2.0447600    7.3226233    2.3863221 
H     0.7287374    6.9215939    1.0113906 
H     1.6635901    6.2882422    2.4030881 
H     0.0068451    5.6822285    2.0901331 
73
compound 10d Energy = -3361.516955318
Fe    4.4847127    6.3249645    4.4035629 
I     4.4262771    4.6135153    2.3455737 
C     6.0405941    6.7993094    3.6377323 
C     3.2015063    5.2327143    5.0300178 
C     5.1855916    6.4614876    5.9866478 
P     3.3913350    8.0544444    4.1225922 
O     7.0634770    7.0870565    3.1654681 
O     2.3946613    4.5110939    5.4546863 
O     5.6403124    6.5888009    7.0568575 
N     3.8923497    9.6946029    3.9543333 
N     1.9661916    8.6312809    4.9009758 
C     2.9878831   10.6253774    4.4548482 
C     5.1243829   10.0402802    3.2969688 
C     1.8850737   10.0165891    4.9967369 
C     0.9405242    7.7305155    5.3552196 
H     3.1982780   11.6975265    4.3576539 
C     5.1355776   10.1308761    1.8822661 
C     6.2856408   10.2327796    4.0873911 
H     0.9959107   10.4821058    5.4393523 
C     0.9648110    7.2988012    6.7055941 
C    -0.0266069    7.2779389    4.4226086 
C     6.3621103   10.4359386    1.2620056 
C     3.8876441    9.8564383    1.0515293 
C     7.4814265   10.5502700    3.4173574 
C     6.2436415   10.1121615    5.6053211 
C    -0.0383160    6.4029320    7.1187776 
C     2.0281464    7.7906125    7.6792025 
C    -0.9981908    6.3700630    4.8852648 
C     0.0059647    7.7080012    2.9607770 
H     6.4110890   10.5058897    0.1651009 
C     7.5204867   10.6492060    2.0203920 
H     3.0133928    9.9127429    1.7329423 
C     3.6690538   10.9028726   -0.0515804 
C     3.9296968    8.4291655    0.4732445 
H     8.4017844   10.7089167    3.9982992 
H     5.3437611    9.5151178    5.8620785 
C     7.4611981    9.3714848    6.1779948 
C     6.0808537   11.4977398    6.2584987 
H    -0.0519705    6.0482517    8.1597872 
C    -1.0081967    5.9418372    6.2190270 
H     2.8808194    8.1622441    7.0733457 
C     1.5012813    8.9754758    8.5106943 
C     2.5652758    6.6744676    8.5874440 
H    -1.7595767    5.9906460    4.1876019 
H     0.6570668    8.6042201    2.8905235 
C    -1.3786005    8.1124408    2.4323136 
C     0.6414022    6.6074057    2.0899936 
H     8.4686300   10.8885654    1.5152162 
H     2.7049629   10.7179001   -0.5668433 
H     3.6475144   11.9315264    0.3611289 
H     4.4654809   10.8616790   -0.8226727 
H     3.0009420    8.2100028   -0.0927324 
H     4.7897989    8.3093197   -0.2178997 
H     4.0298611    7.6633417    1.2689654 
H     7.3113802    9.1716856    7.2575679 
H     7.6216882    8.3999932    5.6716036 
H     8.3912977    9.9674570    6.0762905 
H     6.0068574   11.4033361    7.3612552 
H     6.9539012   12.1430445    6.0278666 
H     5.1718469   12.0174958    5.8964741 
H    -1.7781070    5.2331637    6.5603017 
H     2.2916219    9.3588524    9.1880152 
H     1.1658825    9.8118713    7.8661300 
H     0.6383392    8.6619516    9.1343133 
H     3.4387598    7.0398689    9.1630706 
H     1.8029229    6.3364178    9.3188845 
H     2.8896862    5.7932107    8.0007148 
H    -1.8419652    8.8973969    3.0631159 
H    -1.2924191    8.5062510    1.3994800 
H    -2.0744514    7.2492456    2.3963747 
H     0.7077119    6.9363604    1.0324530 
H     1.6652627    6.3509282    2.4297501 
H     0.0340665    5.6790947    2.1235439 
73
compound 11a Energy = -3163.458575222
C    -0.0315195    1.5960222    1.0871279 
C     1.2937838    2.0157712    1.2370825 
C     1.8177675    3.0541584    0.4408012 
C     0.9526407    3.6799662   -0.4898173 
C    -0.3896109    3.2460421   -0.6856343 
C    -0.8579344    2.1951670    0.1246597 
N     1.4633054    4.7669070   -1.2757415 
C     1.6277820    6.0826543   -0.7930614 
C     1.9951022    6.9463750   -1.7809729 
N     2.1081620    6.3103113   -3.0348323 
C     2.1392462    7.0283597   -4.2808146 
C     0.9149466    7.5024695   -4.8259527 
C     0.9662758    8.2015242   -6.0459278 
C     2.1836118    8.4138737   -6.7068331 
C     3.3758618    7.9266830   -6.1582219 
C     3.3803644    7.2252192   -4.9365920 
C    -0.4149539    7.2855313   -4.1167306 
C    -0.8495143    8.5565255   -3.3640557 
C     4.6844212    6.6756324   -4.3744095 
C     5.1968838    5.5091360   -5.2386280 
C     3.2905726    3.4297674    0.5431586 
C     4.1604082    2.3053841   -0.0501906 
C    -1.3006633    3.8891053   -1.7270043 
C    -2.4955948    3.0241924   -2.1320524 
P     1.8845657    4.6144981   -2.9238809 
F     3.4464664    4.0291546   -2.8780537 
Fe    0.5479037    3.4813682   -4.1653181 
C    -0.8606167    2.8259515   -5.0215324 
O    -1.8073068    2.4243889   -5.5722441 
C     1.1991849    4.1749118   -5.6257657 
O     1.7281702    4.4620035   -6.6334456 
C     1.1501122    1.9399748   -3.5814245 
O     1.6499989    0.9049580   -3.3532402 
C    -1.5208743    6.7915189   -5.0609042 
C     5.7513674    7.7698426   -4.2087155 
C     3.7104875    3.7831463    1.9783836 
C    -1.7619812    5.2921651   -1.2984340 
H     2.1910272    8.0234450   -1.7035049 
H     1.4402177    6.2974740    0.2671234 
H     0.0337344    8.5811889   -6.4903257 
H    -0.2524636    6.4877525   -3.3638427 
H     4.3258754    8.0900356   -6.6901482 
H     4.4629807    6.2645482   -3.3702453 
H     1.9434632    1.5190017    1.9741490 
H     3.4517749    4.3273557   -0.0849224 
H    -1.8884368    1.8335119    0.0056128 
H    -0.6711619    4.0293373   -2.6698531 
H     2.2010815    8.9593780   -7.6632305 
H    -2.4391746    6.5566841   -4.4842014 
H    -1.7967507    7.5547979   -5.8169856 
H    -1.2064328    5.8716252   -5.5925293 
H    -1.7926097    8.3781759   -2.8074659 
H    -0.0792966    8.8813858   -2.6370576 
H    -1.0247954    9.3934719   -4.0720310 
H     6.6631994    7.3507571   -3.7359496 
H     6.0537769    8.2015917   -5.1853807 
H     5.3849836    8.5995560   -3.5707007 
H     6.1109873    5.0660011   -4.7926952 
H     4.4343177    4.7106779   -5.3224097 
H     5.4482797    5.8496671   -6.2648659 
H    -0.4251660    0.7802554    1.7129820 
H     4.7723800    4.1026581    2.0012362 
H     3.0947560    4.6093479    2.3883634 
H     3.6119408    2.9149306    2.6625591 
H     5.2315779    2.5944143   -0.0378893 
H     4.0539626    1.3651093    0.5299001 
H     3.8727238    2.0986610   -1.0996080 
H    -2.3894239    5.7548849   -2.0862146 
H    -2.3749496    5.2142981   -0.3764319 
H    -0.9131618    5.9691973   -1.0886936 
H    -3.0228484    3.4849774   -2.9901455 
H    -2.1848230    2.0030524   -2.4267688 
H    -3.2277195    2.9396118   -1.3031056 
73
compound 11b Energy = -3523.654489892
C    -0.0374497    1.5804528    1.0768793 
C     1.2976589    1.9709713    1.2152484 
C     1.8447557    2.9883444    0.4068319 
C     0.9893730    3.6289639   -0.5234097 
C    -0.3699892    3.2357278   -0.6951786 
C    -0.8574805    2.1989583    0.1212587 
N     1.5073947    4.6922959   -1.3339362 
C     1.8380742    5.9716930   -0.8495370 
C     2.1854641    6.8236851   -1.8563411 
N     2.1163151    6.2092624   -3.1195999 
C     2.1403629    6.9414779   -4.3586230 
C     0.9036561    7.3803018   -4.9092317 
C     0.9402429    8.0857825   -6.1254150 
C     2.1550702    8.3514706   -6.7722426 
C     3.3596451    7.9155993   -6.2095636 
C     3.3788599    7.2000120   -4.9957518 
C    -0.4194612    7.1410590   -4.1952887 
C    -0.7628769    8.3384247   -3.2890180 
C     4.7044674    6.7384071   -4.4092535 
C     5.4490392    5.8042292   -5.3772533 
C     3.3171693    3.3532380    0.5437660 
C     4.2178844    2.1330445    0.2864428 
C    -1.2908198    3.9261846   -1.6965851 
C    -2.5372728    3.1195197   -2.0629650 
P     1.8380957    4.5166767   -3.0070877 
Cl    3.8380206    3.5730703   -3.0728871 
Fe    0.3718613    3.4918978   -4.2083081 
C    -1.1199983    3.0430088   -5.0463233 
O    -2.1356942    2.8019290   -5.5660645 
C     1.0416177    4.1562516   -5.6742857 
O     1.5664472    4.4292744   -6.6859840 
C     0.8140148    1.8663734   -3.6811323 
O     1.1856142    0.7744044   -3.4959231 
C    -1.5782686    6.8179532   -5.1475294 
C     5.5736664    7.9363196   -3.9889701 
C     3.6111393    3.9953080    1.9108883 
C    -1.6682322    5.3438940   -1.2382928 
H     2.4842326    7.8770806   -1.7855508 
H     1.7739936    6.1732689    0.2267180 
H    -0.0002257    8.4313435   -6.5791249 
H    -0.2765854    6.2517584   -3.5465040 
H     4.3086996    8.1267653   -6.7259248 
H     4.4800340    6.1492857   -3.4990582 
H     1.9385528    1.4647864    1.9534992 
H     3.5544179    4.0961459   -0.2425297 
H    -1.8990826    1.8665211    0.0162054 
H    -0.6959709    4.0557500   -2.6637348 
H     2.1598175    8.8999882   -7.7268486 
H    -2.4721538    6.5089037   -4.5674624 
H    -1.8735569    7.6962324   -5.7580470 
H    -1.3162084    5.9906020   -5.8358934 
H    -1.7085803    8.1570920   -2.7380379 
H     0.0358929    8.5270742   -2.5446746 
H    -0.8902788    9.2606490   -3.8939080 
H     6.5158282    7.5857547   -3.5192363 
H     5.8463198    8.5668891   -4.8612561 
H     5.0457758    8.5834885   -3.2586686 
H     6.3664742    5.4048847   -4.8983924 
H     4.8131161    4.9437173   -5.6642569 
H     5.7528947    6.3334911   -6.3045619 
H    -0.4453166    0.7763060    1.7084903 
H     4.6765559    4.2978392    1.9768921 
H     2.9864248    4.8956126    2.0822883 
H     3.4108479    3.2858505    2.7411667 
H     5.2856160    2.4327410    0.3140385 
H     4.0694740    1.3432203    1.0519251 
H     4.0127898    1.6950942   -0.7100300 
H    -2.3132518    5.8373284   -1.9924839 
H    -2.2353104    5.2871082   -0.2856270 
H    -0.7799314    5.9816448   -1.0717937 
H    -3.0813795    3.6167779   -2.8896642 
H    -2.2811284    2.0926514   -2.3889604 
H    -3.2345156    3.0503656   -1.2028213 
75
TS 8a_to_11a Energy = -3276.553313597
Fe    0.2007366    1.9172828    0.2569552 
C     1.8313204    1.7221139    0.8948312 
C     0.4145045    3.6531804    0.1261845 
C    -1.4019525    2.1014829    0.9658970 
C     0.2121761    1.1706170    3.2351134 
P    -0.0560055   -0.0684840   -0.5934351 
O     2.8506262    1.6475996    1.4632397 
O     0.5542646    4.7968236   -0.0537510 
O    -2.3872898    2.2562152    1.5764814 
O     0.2796387    2.0600934    3.9564579 
F    -0.2142285    0.5739014   -2.1635723 
N     1.0906950   -1.3169450   -0.7825386 
N    -1.3182852   -1.2140769   -0.5385196 
C     0.4762910   -2.5569857   -1.0671561 
C     2.4930120   -1.1908789   -0.4876771 
C    -0.8768331   -2.4973130   -0.9322456 
C    -2.6931487   -0.9228648   -0.2264567 
H     1.0977231   -3.4132400   -1.3582432 
C     2.9585002   -1.6294198    0.7819306 
C     3.3618407   -0.6210630   -1.4529858 
H    -1.6137559   -3.2955907   -1.0884160 
C    -3.5940498   -0.6404929   -1.2844844 
C    -3.1073768   -0.9497096    1.1340393 
C     4.3334525   -1.5082434    1.0533114 
C     2.0145002   -2.2093537    1.8288470 
C     4.7260117   -0.5035781   -1.1213696 
C     2.8551881   -0.1166641   -2.7977831 
C    -4.9406336   -0.3877313   -0.9539503 
C    -3.1497323   -0.5940358   -2.7408412 
C    -4.4622822   -0.6868276    1.4074944 
C    -2.1250792   -1.2656912    2.2572263 
H     4.7228017   -1.8412130    2.0270433 
C     5.2101365   -0.9490918    0.1140758 
H     0.9857421   -1.9021197    1.5488096 
C     2.2904775   -1.6652344    3.2390243 
C     2.0574117   -3.7494433    1.8253158 
H     5.4212944   -0.0566172   -1.8482956 
H     1.8112998   -0.4673234   -2.9106595 
C     3.6646181   -0.6795283   -3.9772127 
C     2.8179450    1.4225786   -2.8209777 
H    -5.6605237   -0.1640205   -1.7565894 
C    -5.3717751   -0.4114981    0.3765950 
H    -2.0785599   -0.8688936   -2.7743294 
C    -3.9187895   -1.6098270   -3.6025067 
C    -3.2620384    0.8340526   -3.3033900 
H    -4.8153283   -0.6925950    2.4483706 
H    -1.1488377   -0.8160165    1.9762252 
C    -1.9062467   -2.7852777    2.3959120 
C    -2.5225742   -0.6553139    3.6067618 
H     6.2808941   -0.8524614    0.3520878 
H     1.4878178   -1.9863456    3.9338365 
H     3.2493261   -2.0458642    3.6475789 
H     2.3283584   -0.5586366    3.2494145 
H     1.3308037   -4.1600482    2.5563648 
H     1.8098221   -4.1642312    0.8291155 
H     3.0677720   -4.1135872    2.1065776 
H     3.2215754   -0.3484065   -4.9386998 
H     4.7176949   -0.3300054   -3.9622250 
H     3.6751012   -1.7882275   -3.9682521 
H     2.4014769    1.7895405   -3.7813849 
H     2.1812722    1.8153470   -2.0017821 
H     3.8343361    1.8517062   -2.6987015 
H    -6.4267595   -0.2072509    0.6170297 
H    -3.5371516   -1.6005061   -4.6441134 
H    -3.8089202   -2.6398524   -3.2063031 
H    -5.0031773   -1.3768371   -3.6428404 
H    -2.8883469    0.8703135   -4.3474040 
H    -4.3138066    1.1887635   -3.3074079 
H    -2.6591119    1.5421994   -2.7016806 
H    -1.1629765   -2.9964691    3.1924510 
H    -2.8541571   -3.2942187    2.6690535 
H    -1.5311467   -3.2358861    1.4569840 
H    -1.7008579   -0.7939084    4.3376092 
H    -2.7254370    0.4300846    3.5182755 
H    -3.4238119   -1.1421724    4.0341851 
75
TS 8b_to_10b Energy = -3636.755740971
Fe    0.2052125    1.9042439    0.5538275 
C     1.9099514    1.7793583    1.0247776 
C     0.4192253    3.5775194    0.1028380 
C    -1.4636577    2.1919455    1.1334792 
C     0.2104715    1.3869139    3.1030143 
P    -0.0459461   -0.0271045   -0.3683828 
O     3.0025732    1.7359309    1.4317886 
O     0.5544240    4.6587570   -0.3124207 
O    -2.5090910    2.4156155    1.5961576 
O     0.3214547    2.2548288    3.8586590 
Cl   -0.3083878    1.3949993   -2.2550333 
N     1.0839315   -1.2306243   -0.7859209 
N    -1.3167067   -1.1513015   -0.5588007 
C     0.4755564   -2.4070074   -1.2547544 
C     2.4887430   -1.1558427   -0.4682785 
C    -0.8823650   -2.3600068   -1.1254009 
C    -2.6907487   -0.8802823   -0.2219381 
H     1.0987706   -3.2195568   -1.6509181 
C     2.9128497   -1.6921010    0.7770605 
C     3.3931663   -0.5749827   -1.3902480 
H    -1.6192305   -3.1291091   -1.3925928 
C    -3.6213081   -0.6083721   -1.2565847 
C    -3.0677225   -0.9235136    1.1496663 
C     4.2854508   -1.6342693    1.0802290 
C     1.9372235   -2.3139479    1.7688470 
C     4.7552297   -0.5349472   -1.0324411 
C     2.9395978   -0.0060136   -2.7263307 
C    -4.9633011   -0.3879559   -0.8863843 
C    -3.2283184   -0.5806325   -2.7282823 
C    -4.4181653   -0.6827409    1.4610798 
C    -2.0606138   -1.2661905    2.2428800 
H     4.6437797   -2.0401096    2.0385471 
C     5.1992258   -1.0596850    0.1869618 
H     0.9108152   -2.0996179    1.4089967 
C     2.0639863   -1.6855696    3.1657191 
C     2.0930548   -3.8443946    1.8146633 
H     5.4802688   -0.0834160   -1.7271291 
H     1.8436531   -0.1486991   -2.7975603 
C     3.5887192   -0.7513664   -3.9052274 
C     3.1961410    1.5086530   -2.8000142 
H    -5.7095413   -0.1803675   -1.6684810 
C    -5.3588176   -0.4216595    0.4548919 
H    -2.1231841   -0.6280815   -2.7822304 
C    -3.7969107   -1.8036912   -3.4709725 
C    -3.6484472    0.7325168   -3.4083383 
H    -4.7429341   -0.7041289    2.5110660 
H    -1.0866975   -0.8201503    1.9497011 
C    -1.8590777   -2.7911247    2.3384004 
C    -2.4096652   -0.6718363    3.6122753 
H     6.2684451   -1.0182301    0.4465974 
H     1.2706891   -2.0718008    3.8378351 
H     3.0424421   -1.9141555    3.6358117 
H     1.9549760   -0.5855296    3.1046997 
H     1.3423113   -4.2914509    2.4983083 
H     1.9544419   -4.2945628    0.8112329 
H     3.1005314   -4.1320567    2.1811585 
H     3.1997304   -0.3623411   -4.8685658 
H     4.6912726   -0.6232662   -3.9135628 
H     3.3753265   -1.8387518   -3.8634223 
H     2.8129861    1.9183511   -3.7566910 
H     2.6737694    2.0359474   -1.9778315 
H     4.2791009    1.7433376   -2.7363959 
H    -6.4115874   -0.2400819    0.7212206 
H    -3.4684706   -1.8018236   -4.5306656 
H    -3.4610790   -2.7539967   -3.0097913 
H    -4.9069277   -1.7989651   -3.4613401 
H    -3.2890540    0.7504522   -4.4575787 
H    -4.7512973    0.8526391   -3.4316245 
H    -3.2093782    1.6041401   -2.8852437 
H    -1.0948320   -3.0347253    3.1048180 
H    -2.8057158   -3.2927559    2.6281510 
H    -1.5240409   -3.2241532    1.3755279 
H    -1.5585371   -0.8144141    4.3072510 
H    -2.6145179    0.4144838    3.5406978 
H    -3.2957505   -1.1613932    4.0670661 
75
TS 8c_to_10c Energy = -5750.352309589
Fe    0.1314972    1.8959602    0.8803761 
C     1.8713888    1.9676699    1.2504139 
C     0.1711311    3.5614556    0.3671695 
C    -1.5223590    2.1208710    1.5062363 
C     0.2898803    1.2477498    3.3065349 
P    -0.0184586   -0.0848863    0.0181714 
O     2.9873980    2.0726277    1.5713531 
O     0.1914838    4.6494679   -0.0517222 
O    -2.5646937    2.3265628    1.9858349 
O     0.3619196    2.0365687    4.1510172 
Br   -0.1626527    1.4602726   -2.0814411 
N     1.1181876   -1.3119146   -0.3304632 
N    -1.2823730   -1.2247427   -0.1439088 
C     0.5191708   -2.5097023   -0.7402902 
C     2.5471357   -1.1486127   -0.2228086 
C    -0.8420052   -2.4599360   -0.6346222 
C    -2.6599304   -0.9520107    0.1836463 
H     1.1461113   -3.3456939   -1.0783990 
C     3.1396074   -1.2516789    1.0659694 
C     3.3116496   -0.9286806   -1.3959482 
H    -1.5710022   -3.2477971   -0.8681273 
C    -3.5860379   -0.6939547   -0.8582815 
C    -3.0419381   -0.9815177    1.5533583 
C     4.5381623   -1.1247201    1.1494169 
C     2.3063268   -1.5363591    2.3108565 
C     4.7095812   -0.8215961   -1.2534172 
C     2.6794289   -0.8473473   -2.7791229 
C    -4.9283222   -0.4643042   -0.4954005 
C    -3.1844489   -0.7001301   -2.3274727 
C    -4.3932250   -0.7354239    1.8573222 
C    -2.0421725   -1.3113447    2.6555653 
H     5.0295769   -1.1944871    2.1301590 
C     5.3171777   -0.9161003    0.0032470 
H     1.3162452   -1.0541761    2.1674278 
C     2.9043372   -0.9420546    3.5926626 
C     2.0637554   -3.0503100    2.4672556 
H     5.3296630   -0.6560755   -2.1475393 
H     1.5823789   -0.7723322   -2.6427488 
C     2.9719392   -2.1241047   -3.5891517 
C     3.1188488    0.4122813   -3.5419024 
H    -5.6714612   -0.2643498   -1.2820390 
C    -5.3284658   -0.4804360    0.8453129 
H    -2.0772008   -0.6903821   -2.3716195 
C    -3.6785121   -1.9841626   -3.0201230 
C    -3.6700729    0.5550934   -3.0686717 
H    -4.7211045   -0.7443923    2.9065939 
H    -1.0582507   -0.9014279    2.3444830 
C    -1.8769606   -2.8359865    2.8060603 
C    -2.3787902   -0.6603654    4.0034703 
H     6.4105711   -0.8238977    0.0945211 
H     2.1766874   -1.0273736    4.4241411 
H     3.8263758   -1.4737000    3.9065650 
H     3.1539729    0.1284502    3.4589540 
H     1.4269448   -3.2518653    3.3528135 
H     1.5581767   -3.4807370    1.5807220 
H     3.0254957   -3.5863003    2.6072524 
H     2.4687762   -2.0808208   -4.5769903 
H     4.0609765   -2.2437111   -3.7684439 
H     2.6155813   -3.0322692   -3.0628678 
H     2.5844757    0.4756157   -4.5116360 
H     2.8802445    1.3272753   -2.9652219 
H     4.2066959    0.4066951   -3.7605020 
H    -6.3811889   -0.2910872    1.1064912 
H    -3.3398049   -2.0109587   -4.0762900 
H    -3.2979911   -2.8941439   -2.5147312 
H    -4.7874228   -2.0365712   -3.0182011 
H    -3.2860458    0.5545501   -4.1090889 
H    -4.7773156    0.6027447   -3.1231937 
H    -3.3017013    1.4747581   -2.5735448 
H    -1.1216658   -3.0692046    3.5843523 
H    -2.8367486   -3.3038558    3.1090001 
H    -1.5478861   -3.3105870    1.8608500 
H    -1.5089840   -0.7417757    4.6848227 
H    -2.6212176    0.4137164    3.8842693 
H    -3.2406490   -1.1526701    4.4998641 
75
TS 8d_to_10d Energy = -3474.585428832
Fe   -0.2554342    1.8946738   -0.7395837 
C    -2.0279565    1.9618121   -0.9097435 
C    -0.2755785    3.5145914   -0.0841791 
C     1.3446544    2.2027375   -1.4751641 
C    -0.6378065    1.5682977   -3.1421211 
P    -0.0292277   -0.1753105   -0.1809639 
O    -3.1741416    2.0768998   -1.0872541 
O    -0.2869020    4.5828589    0.3823146 
O     2.3487051    2.4638002   -2.0049342 
O    -0.8160531    2.4616592   -3.8617381 
I     0.4444822    1.3198362    2.2795779 
N    -1.1559242   -1.4273616    0.1183282 
N     1.2203375   -1.3440625   -0.2810049 
C    -0.5543710   -2.6743538    0.2986563 
C    -2.5871567   -1.2418904    0.0849996 
C     0.7939562   -2.6259887    0.0712883 
C     2.5689911   -1.0477023   -0.7003625 
H    -1.1640871   -3.5446539    0.5769526 
C    -3.2344442   -1.2651834   -1.1804781 
C    -3.2945680   -1.0661445    1.2999854 
H     1.5173437   -3.4510660    0.1194210 
C     3.6013998   -0.9798302    0.2697588 
C     2.8129456   -0.8629526   -2.0901841 
C    -4.6325189   -1.1075457   -1.1959287 
C    -2.4663802   -1.4989552   -2.4763857 
C    -4.6931869   -0.9163423    1.2242520 
C    -2.5937778   -1.0838957    2.6508838 
C     4.9074521   -0.7126004   -0.1868641 
C     3.3502970   -1.2354072    1.7504399 
C     4.1345533   -0.5862975   -2.4850141 
C     1.7057724   -1.0194078   -3.1272980 
H    -5.1656121   -1.1168242   -2.1574718 
C    -5.3557792   -0.9355878   -0.0084610 
H    -1.4320071   -1.1245247   -2.3256594 
C    -3.0471691   -0.7336037   -3.6729326 
C    -2.3740392   -3.0070398   -2.7820388 
H    -5.2706854   -0.7802620    2.1509489 
H    -1.5094713   -0.9461348    2.4636351 
C    -2.7851661   -2.4469879    3.3421899 
C    -3.0401073    0.0708930    3.5593503 
H     5.7303057   -0.6568045    0.5415369 
C     5.1717820   -0.5113680   -1.5458793 
H     2.2573031   -1.1600249    1.9215482 
C     3.7995223   -2.6577520    2.1380598 
C     4.0190898   -0.1856311    2.6508856 
H     4.3584420   -0.4310828   -3.5497117 
H     0.7676566   -0.6256054   -2.6818644 
C     1.4746738   -2.5089540   -3.4503883 
C     1.9424123   -0.2167532   -4.4124589 
H    -6.4492347   -0.8123589   -0.0462713 
H    -2.3624125   -0.8145621   -4.5406922 
H    -4.0288756   -1.1423493   -3.9895360 
H    -3.1805042    0.3414375   -3.4426694 
H    -1.7877763   -3.1818331   -3.7071448 
H    -1.8852497   -3.5641736   -1.9590047 
H    -3.3866935   -3.4360432   -2.9313167 
H    -2.2378699   -2.4733955    4.3068524 
H    -3.8580064   -2.6387474    3.5536117 
H    -2.4115260   -3.2799888    2.7137658 
H    -2.4307862    0.0822142    4.4856218 
H    -2.9052280    1.0487574    3.0565049 
H    -4.1035164   -0.0249649    3.8613809 
H     6.1981111   -0.2939251   -1.8799458 
H     3.5740508   -2.8581754    3.2056885 
H     3.2916941   -3.4314591    1.5288192 
H     4.8933620   -2.7798207    1.9929861 
H     3.7239195   -0.3495453    3.7071760 
H     5.1260846   -0.2440602    2.6040104 
H     3.7083749    0.8393724    2.3690679 
H     0.6472875   -2.6222465   -4.1804801 
H     2.3873944   -2.9573259   -3.8948392 
H     1.2118389   -3.0936479   -2.5472294 
H     1.0373081   -0.2599603   -5.0505360 
H     2.1564168    0.8480307   -4.1956441 
H     2.7850293   -0.6236351   -5.0090105 
75
TS 9_to_4 Energy = -3177.423706639
Fe    0.1657339    1.8144393    0.4813026 
C     1.8828976    1.7692513    0.9422222 
C     0.3021370    3.4183744   -0.2002257 
C    -1.5061030    2.0885548    1.0493926 
C     0.2191131    1.4402647    3.0269066 
P    -0.0462544   -0.1178658   -0.3822878 
O     2.9881325    1.7954085    1.3166559 
O     0.3829587    4.4368997   -0.7687432 
O    -2.5586058    2.3352108    1.4886362 
O     0.2746922    2.3548335    3.7336346 
H    -0.1627494    0.7523552   -1.5839170 
N     1.0913801   -1.3489195   -0.7952902 
N    -1.3298931   -1.2618446   -0.5086835 
C     0.4630239   -2.5676642   -1.1327607 
C     2.4866209   -1.2298995   -0.4891554 
C    -0.8886452   -2.5147303   -0.9839928 
C    -2.6918263   -0.9476414   -0.1976402 
H     1.0779203   -3.4181762   -1.4524421 
C     2.9526420   -1.6877058    0.7726996 
C     3.3505438   -0.6244557   -1.4366069 
H    -1.6230266   -3.3108718   -1.1621288 
C    -3.5732854   -0.6012837   -1.2525300 
C    -3.1107966   -0.9721645    1.1618021 
C     4.3232026   -1.5453105    1.0571819 
C     2.0093168   -2.3133721    1.7929208 
C     4.7108484   -0.4913124   -1.0977936 
C     2.8306469   -0.1073858   -2.7719900 
C    -4.9154248   -0.3215131   -0.9275415 
C    -3.0964742   -0.5107701   -2.6964700 
C    -4.4585757   -0.6762281    1.4336331 
C    -2.1255551   -1.3094429    2.2759843 
H     4.7142587   -1.8934899    2.0254785 
C     5.1943922   -0.9515778    0.1335399 
H     0.9732161   -2.1203488    1.4472701 
C     2.1474897   -1.6782010    3.1848730 
C     2.1926803   -3.8411598    1.8502354 
H     5.4032267   -0.0189116   -1.8117365 
H     1.7781547   -0.4464412   -2.8640076 
C     3.6088346   -0.6926553   -3.9619869 
C     2.8262359    1.4319957   -2.8029647 
H    -5.6235499   -0.0572241   -1.7286854 
C    -5.3549981   -0.3638153    0.4004594 
H    -2.0140744   -0.7504300   -2.7045982 
C    -3.8002056   -1.5457630   -3.5910734 
C    -3.2520089    0.9184350   -3.2455344 
H    -4.8170202   -0.6843995    2.4729149 
H    -1.1481381   -0.8673379    1.9858002 
C    -1.9212806   -2.8316537    2.4006102 
C    -2.4971628   -0.6955562    3.6308766 
H     6.2618458   -0.8406640    0.3799447 
H     1.3853253   -2.0974194    3.8735170 
H     3.1431773   -1.8737753    3.6336483 
H     1.9949367   -0.5818864    3.1399544 
H     1.4679297   -4.2941537    2.5578272 
H     2.0365607   -4.3052782    0.8560157 
H     3.2147968   -4.1059138    2.1932192 
H     3.1601551   -0.3570774   -4.9193208 
H     4.6688557   -0.3641886   -3.9601349 
H     3.5973695   -1.8012176   -3.9466853 
H     2.4129313    1.8039910   -3.7629501 
H     2.2075995    1.8453506   -1.9811655 
H     3.8528927    1.8391169   -2.6924403 
H    -6.4063716   -0.1384257    0.6375708 
H    -3.4066824   -1.4978371   -4.6271853 
H    -3.6452350   -2.5763472   -3.2121145 
H    -4.8940705   -1.3634804   -3.6382371 
H    -2.8422717    0.9870254   -4.2741762 
H    -4.3173969    1.2266533   -3.2864984 
H    -2.7124774    1.6512625   -2.6113013 
H    -1.1696531   -3.0580266    3.1850037 
H    -2.8706915   -3.3332817    2.6817807 
H    -1.5644943   -3.2778021    1.4519644 
H    -1.6679365   -0.8467155    4.3507308 
H    -2.6818853    0.3936795    3.5474537 
H    -3.4023837   -1.1663101    4.0678599 
