     187
[CoC(Py)2]+ - Quintet
  Co     -3.86859       -0.00004        0.00023
  C       7.12962        0.80509       -0.04231
  C       7.12996       -0.80421        0.04213
  N       6.46761        1.18508        1.19705
  N       6.29628        1.04059       -1.21383
  N       6.46842       -1.18449       -1.19740
  N       6.29646       -1.04008        1.21346
  C       5.83767        0.11350        1.80370
  C       5.83819       -0.11318       -1.80422
  O       5.03442        0.18273        2.72007
  O       5.03526       -0.18275       -2.72085
  C       5.73309       -2.34480        1.52581
  C       5.96572       -2.53930       -1.40523
  C       5.96440        2.53971        1.40482
  C       5.73233        2.34503       -1.52627
  H       5.46811       -2.33970        2.59124
  H       6.52741       -3.09500        1.38384
  H       6.73874       -3.23232       -1.04021
  H       5.86704       -2.69702       -2.48732
  H       6.73725        3.23300        1.03998
  H       5.86546        2.69737        2.48690
  H       5.46750        2.33978       -2.59173
  H       6.52627        3.09561       -1.38420
  C       9.06265       -1.65914        1.45162
  H       8.48085       -1.41570        2.34236
  C      10.35291       -2.18055        1.58236
  H      10.77259       -2.34353        2.57842
  C      11.10423       -2.48972        0.44438
  H      12.11381       -2.89648        0.54581
  C      10.55587       -2.27686       -0.82463
  H      11.13554       -2.51577       -1.72005
  C       9.26569       -1.75627       -0.95419
  H       8.84116       -1.58735       -1.94515
  C       8.50818       -1.44181        0.18269
  C       9.06231        1.66075       -1.45134
  H       8.48082        1.41712       -2.34222
  C      10.35243        2.18259       -1.58176
  H      10.77231        2.34569       -2.57772
  C      11.10339        2.49199       -0.44360
  H      12.11286        2.89905       -0.54478
  C      10.55478        2.27896        0.82528
  H      11.13416        2.51804        1.72085
  C       9.26474        1.75795        0.95453
  H       8.84002        1.58889        1.94538
  C       8.50760        1.44324       -0.18255
  C       4.63686       -2.79309       -0.71814
  C       3.49086       -3.06476       -1.47399
  H       3.54368       -3.12651       -2.56301
  C       2.24076       -3.22204       -0.87771
  O       1.14910       -3.36226       -1.68605
  C       2.11699       -3.08558        0.52390
  O       0.86098       -3.16705        1.03382
  C       3.26407       -2.83334        1.28612
  H       3.18375       -2.70501        2.36549
  C       4.51927       -2.68675        0.68021
  C       4.51823        2.68652       -0.68086
  C       3.26306        2.83266       -1.28697
  H       3.18290        2.70411       -2.36633
  C       2.11582        3.08484       -0.52495
  O       0.85985        3.16595       -1.03503
  C       2.23939        3.22174        0.87664
  O       1.14761        3.36206        1.68478
  C       3.48944        3.06474        1.47311
  H       3.54209        3.12675        2.56213
  C       4.63559        2.79310        0.71749
  C       0.64777       -2.89897        2.41042
  C      -0.85472       -2.89764        2.61135
  O      -1.09670       -2.48087        3.95570
  C       0.29031       -4.48922       -1.53252
  C      -1.13535       -3.98543       -1.67612
  O      -1.99735       -5.12401       -1.64613
  C       0.28886        4.48901        1.53103
  C      -1.13673        3.98535        1.67579
  O      -1.99872        5.12394        1.64587
  C       0.64677        2.89756       -2.41158
  C      -0.85572        2.89627       -2.61243
  O      -1.09788        2.48007       -3.95691
  H       1.05577       -1.91190        2.68774
  H       1.12766       -3.66528        3.04528
  H      -1.27254       -3.90147        2.42828
  H      -1.30660       -2.20027        1.89045
  H       0.42223       -4.97597       -0.55506
  H       0.51130       -5.22827       -2.32330
  H      -1.24185       -3.43790       -2.62664
  H      -1.36930       -3.29781       -0.84952
  H       0.42024        4.97509        0.55316
  H       0.51036        5.22857        2.32120
  H      -1.24265        3.43826        2.62662
  H      -1.37119        3.29733        0.84966
  H       1.05478        1.91044       -2.68868
  H       1.12666        3.66376       -3.04659
  H      -1.27349        3.90006       -2.42894
  H      -1.30751        2.19868       -1.89169
  C      -3.52168       -2.65863        4.14018
  C      -3.73577       -1.84896        2.90081
  C      -4.61467       -3.12140        4.88935
  H      -5.62524       -2.91044        4.53056
  C      -4.42633       -3.82691        6.07995
  H      -5.29101       -4.17422        6.65031
  C      -3.12823       -4.07621        6.53778
  H      -2.96816       -4.62343        7.47026
  C      -2.03029       -3.63392        5.79833
  H      -1.00656       -3.82176        6.12899
  C      -2.21549       -2.92917        4.60182
  C      -4.01708       -4.18540       -2.65989
  C      -5.07231       -4.39479       -3.56978
  H      -5.81578       -3.60407       -3.69487
  C      -5.20002       -5.58967       -4.27628
  H      -6.03709       -5.73077       -4.96377
  C      -4.25331       -6.60400       -4.09155
  H      -4.33959       -7.54572       -4.63956
  C      -3.18480       -6.40990       -3.21677
  H      -2.42148       -7.17691       -3.07043
  C      -3.05380       -5.21167       -2.50127
  C      -2.03220        3.63308       -5.79918
  H      -1.00861        3.82052       -6.13052
  C      -3.13046        4.07570       -6.53795
  H      -2.97080        4.62273       -7.47060
  C      -4.42836        3.82701       -6.07921
  H      -5.29328        4.17461       -6.64903
  C      -4.61619        3.12174       -4.88839
  H      -5.62661        2.91122       -4.52890
  C      -3.52289        2.65857       -4.13992
  C      -2.21690        2.92856       -4.60246
  C      -3.18589        6.40991        3.21664
  H      -2.42263        7.17694        3.07006
  C      -4.25421        6.60406        4.09164
  H      -4.34041        7.54582        4.63958
  C      -5.20085        5.58971        4.27667
  H      -6.03777        5.73084        4.96433
  C      -5.07325        4.39477        3.57025
  H      -5.81665        3.60402        3.69558
  C      -4.01820        4.18532        2.66015
  C      -3.05500        5.21163        2.50121
  C      -3.94651       -2.56403        1.69221
  N      -3.92719       -2.02112        0.44054
  C      -4.06222       -3.04696       -0.45272
  C      -4.22349       -4.29457        0.26748
  C      -4.13349       -3.99684        1.59902
  C      -3.97747       -2.92424       -1.86691
  C      -3.84067       -1.70430       -2.58844
  N      -3.87841       -0.45944       -2.03609
  C      -3.68829        0.44202       -3.04588
  C      -3.49075       -0.26237       -4.29947
  C      -3.58865       -1.59592       -4.01728
  C      -3.73643        1.84891       -2.90046
  C      -3.94752        2.56390       -1.69186
  C      -4.13492        3.99666       -1.59865
  C      -4.22502        4.29435       -0.26711
  C      -4.06347        3.04677        0.45308
  N      -3.92809        2.02098       -0.44019
  C      -3.97866        2.92411        1.86728
  C      -3.68846       -0.44206        3.04628
  N      -3.87914        0.45934        2.03654
  C      -3.84167        1.70421        2.58887
  C      -3.58937        1.59592        4.01766
  C      -3.49097        0.26240        4.29984
  H      -4.37789       -5.27214       -0.18086
  H      -4.19465       -4.68318        2.44008
  H      -3.30579        0.20358       -5.26466
  H      -3.48873       -2.42783       -4.70977
  H      -4.19621        4.68302       -2.43968
  H      -4.37967        5.27187        0.18124
  H      -3.48958        2.42786        4.71013
  H      -3.30561       -0.20352        5.26498
  H      -6.22992        0.66644       -1.95755
  N      -6.13793       -0.00061       -0.00005
  C      -6.82297       -0.37434        1.08983
  H      -6.23002       -0.66764        1.95745
  C      -8.21729       -0.39241        1.13539
  H      -8.72822       -0.70715        2.04761
  C      -8.93032       -0.00120       -0.00032
  H     -10.02340       -0.00142       -0.00043
  C      -8.21724        0.39031       -1.13590
  H      -8.72812        0.70485       -2.04821
  C      -6.82292        0.37283       -1.09006
  H      -1.45131       -0.71862       -1.94222
  N      -1.56636        0.00058        0.00097
  C      -0.87138        0.39690        1.08136
  H      -1.45240        0.71983        1.94424
  C       0.52156        0.40852        1.12781
  H       1.03000        0.75287        2.02776
  C       1.23694        0.00011        0.00196
  H       2.32788       -0.00011        0.00237
  C       0.52223       -0.40800       -1.12443
  H       1.03118       -0.75246       -2.02404
  C      -0.87074       -0.39594       -1.07893
     187
[CoC(Py)2]+ - Singlet
  Co     -3.88045       -0.00049        0.00090
  C       7.11595        0.80741       -0.03490
  C       7.11700       -0.80411        0.03400
  N       6.42587        1.17503        1.19416
  N       6.30887        1.05524       -1.22081
  N       6.42791       -1.17267       -1.19535
  N       6.30974       -1.05300        1.21955
  C       5.81996        0.09322        1.80284
  C       5.82097       -0.09164       -1.80440
  O       5.01296        0.14569        2.71696
  O       5.01463       -0.14516       -2.71903
  C       5.75136       -2.36253        1.51687
  C       5.92747       -2.52522       -1.42155
  C       5.92365        2.52695        1.42016
  C       5.74866        2.36398       -1.51826
  H       5.50358       -2.37774        2.58629
  H       6.54398       -3.10890        1.34962
  H       6.71082       -3.22222       -1.08643
  H       5.80849       -2.65968       -2.50480
  H       6.70620        3.22491        1.08519
  H       5.80423        2.66136        2.50337
  H       5.50124        2.37886       -2.58776
  H       6.54018        3.11146       -1.35073
  C       9.08203       -1.67921        1.38712
  H       8.52275       -1.44451        2.29443
  C      10.37313       -2.20652        1.48007
  H      10.81635       -2.38291        2.46359
  C      11.09542       -2.50463        0.32053
  H      12.10570       -2.91586        0.39261
  C      10.51719       -2.27461       -0.93207
  H      11.07392       -2.50476       -1.84419
  C       9.22613       -1.74815       -1.02376
  H       8.77826       -1.56670       -2.00224
  C       8.49758       -1.44475        0.13487
  C       9.08037        1.68538       -1.38707
  H       8.52171        1.45026       -2.29465
  C      10.37085        2.21432       -1.47938
  H      10.81423        2.39154       -2.46268
  C      11.09235        2.51296       -0.31948
  H      12.10216        2.92542       -0.39106
  C      10.51393        2.28187        0.93284
  H      11.07005        2.51241        1.84523
  C       9.22349        1.75379        1.02389
  H       8.77548        1.57151        2.00214
  C       8.49575        1.44984       -0.13512
  C       4.61411       -2.80280       -0.71299
  C       3.45903       -3.10749       -1.44343
  H       3.49387       -3.18610       -2.53234
  C       2.22168       -3.28300       -0.82160
  O       1.12047       -3.47315       -1.60828
  C       2.12263       -3.10921        0.57761
  O       0.87883       -3.17556        1.11918
  C       3.28202       -2.84161        1.31524
  H       3.22144       -2.70588        2.39472
  C       4.52443       -2.69517        0.68732
  C       4.52100        2.69506       -0.68911
  C       3.27863        2.84041       -1.31745
  H       3.21854        2.70470       -2.39697
  C       2.11879        3.10708       -0.58017
  O       0.87514        3.17330       -1.12212
  C       2.21731        3.28070        0.81912
  O       1.11547        3.46971        1.60518
  C       3.45458        3.10636        1.44133
  H       3.48905        3.18499        2.53025
  C       4.61019        2.80285        0.71120
  C       0.69992       -2.79047        2.47360
  C      -0.79487       -2.72081        2.70390
  O      -0.98398       -2.21259        4.02330
  C       0.24883       -4.57996       -1.37849
  C      -1.18077       -4.07338       -1.49641
  O      -2.04356       -5.20448       -1.38302
  C       0.24517        4.57780        1.37699
  C      -1.18446        4.07278        1.50030
  O      -2.04649        5.20440        1.38704
  C       0.69714        2.79098       -2.47745
  C      -0.79757        2.72140       -2.70860
  O      -0.98559        2.21952       -4.03043
  H       1.14350       -1.79674        2.66077
  H       1.16810       -3.51695        3.16122
  H      -1.25257       -3.71719        2.59291
  H      -1.23956       -2.05267        1.95137
  H       0.40746       -5.02777       -0.38673
  H       0.43721       -5.35272       -2.14471
  H      -1.31962       -3.56593       -2.46475
  H      -1.38586       -3.35200       -0.69123
  H       0.40089        5.02366        0.38388
  H       0.43728        5.35158        2.14128
  H      -1.32111        3.56752        2.47013
  H      -1.39174        3.34970        0.69720
  H       1.14125        1.79780       -2.66654
  H       1.16544        3.51916       -3.16322
  H      -1.25589        3.71701       -2.59315
  H      -1.24204        2.04945       -1.95924
  C      -3.40243       -2.34162        4.30192
  C      -3.64941       -1.63353        3.00789
  C      -4.47055       -2.72397        5.12858
  H      -5.49094       -2.52619        4.79016
  C      -4.24844       -3.33409        6.36529
  H      -5.09539       -3.62145        6.99292
  C      -2.93723       -3.56450        6.79541
  H      -2.74952       -4.03692        7.76310
  C      -1.86240       -3.19898        5.98375
  H      -0.82937       -3.37202        6.29308
  C      -2.08501       -2.59315        4.73974
  C      -4.12966       -4.34968       -2.34764
  C      -5.22924       -4.63653       -3.17788
  H      -6.00280       -3.87357       -3.29512
  C      -5.35874       -5.86423       -3.82780
  H      -6.22907       -6.06024       -4.45844
  C      -4.37153       -6.84068       -3.65654
  H      -4.45831       -7.80835       -4.15731
  C      -3.26484       -6.57558       -2.85046
  H      -2.47410       -7.31521       -2.70789
  C      -3.13123       -5.34209       -2.19671
  C      -1.87333        3.19944       -5.98891
  H      -0.84160        3.37455       -6.30136
  C      -2.95124        3.56093       -6.79811
  H      -2.76743        4.03213       -7.76714
  C      -4.26067        3.32820       -6.36374
  H      -5.11020        3.61251       -6.98927
  C      -4.47746        2.71955       -5.12546
  H      -5.49637        2.51968       -4.78378
  C      -3.40610        2.34094       -4.30106
  C      -2.09057        2.59517       -4.74305
  C      -3.27095        6.57536        2.85158
  H      -2.48043        7.31535        2.70963
  C      -4.37880        6.84028        3.65607
  H      -4.46680        7.80822        4.15612
  C      -5.36561        5.86331        3.82676
  H      -6.23683        6.05915        4.45622
  C      -5.23454        4.63535        3.17769
  H      -6.00779        3.87198        3.29432
  C      -4.13376        4.34868        2.34894
  C      -3.13568        5.34152        2.19873
  C      -3.85456       -2.39293        1.85355
  N      -3.90458       -1.91762        0.56436
  C      -4.08486       -3.02081       -0.24090
  C      -4.19464       -4.21107        0.57015
  C      -4.03100       -3.82490        1.86492
  C      -4.06497       -3.03557       -1.63954
  C      -3.92759       -1.86667       -2.39951
  N      -3.89761       -0.57589       -1.91677
  C      -3.67004        0.23634       -3.00757
  C      -3.52922       -0.56207       -4.19915
  C      -3.69986       -1.86197       -3.82590
  C      -3.64971        1.63291       -3.00626
  C      -3.85570        2.39208       -1.85191
  C      -4.03372        3.82384       -1.86333
  C      -4.19789        4.20985       -0.56856
  C      -4.08716        3.01968        0.24247
  N      -3.90523        1.91670       -0.56272
  C      -4.06800        3.03449        1.64112
  C      -3.67164       -0.23703        3.00939
  N      -3.89956        0.57497        1.91853
  C      -3.93059        1.86573        2.40123
  C      -3.70364        1.86122        3.82774
  C      -3.53203        0.56145        4.20106
  H      -4.36333       -5.21355        0.18750
  H      -4.03850       -4.44178        2.75988
  H      -3.33449       -0.16541       -5.19250
  H      -3.66279       -2.74840       -4.45326
  H      -4.04169        4.44069       -2.75831
  H      -4.36769        5.21215       -0.18590
  H      -3.66764        2.74771        4.45508
  H      -3.33742        0.16493        5.19449
  H      -5.98447        0.89692       -1.87229
  N      -5.87816       -0.00106        0.00015
  C      -6.56386       -0.50274        1.04294
  H      -5.98494       -0.89913        1.87252
  C      -7.95549       -0.52217        1.07904
  H      -8.46010       -0.94257        1.95064
  C      -8.67034       -0.00210       -0.00070
  H      -9.76307       -0.00248       -0.00102
  C      -7.95521        0.51848       -1.08002
  H      -8.45961        0.93850       -1.95192
  C      -6.56359        0.50009       -1.04306
  H      -1.69420       -1.05815       -1.78578
  N      -1.83243       -0.00061        0.00215
  C      -1.13220        0.57547        0.99995
  H      -1.69571        1.05711        1.79013
  C       0.25871        0.57871        1.04596
  H       0.75397        1.06223        1.88579
  C       0.97918       -0.00183        0.00415
  H       2.07061       -0.00246        0.00502
  C       0.25973       -0.58187       -1.03864
  H       0.75570       -1.06609       -1.87765
  C      -1.13126       -0.57725       -0.99470
     187
[CoC(Py)2]+ - Triplet
  Co     -3.89705        0.00001       -0.00002
  C       7.12066        0.80561       -0.03891
  C       7.12073       -0.80557        0.03881
  N       6.43319        1.18054        1.18916
  N       6.31261        1.04754       -1.22531
  N       6.43321       -1.18056       -1.18921
  N       6.31281       -1.04757        1.22528
  C       5.82975        0.10239        1.80639
  C       5.82964       -0.10246       -1.80641
  O       5.02877        0.16107        2.72573
  O       5.02865       -0.16122       -2.72575
  C       5.75167       -2.35493        1.52842
  C       5.93212       -2.53419       -1.40920
  C       5.93201        2.53412        1.40918
  C       5.75140        2.35485       -1.52846
  H       5.50135       -2.36456        2.59720
  H       6.54270       -3.10381        1.36589
  H       6.71327       -3.23025       -1.06746
  H       5.81525       -2.67521       -2.49178
  H       6.71310        3.23024        1.06742
  H       5.81517        2.67512        2.49176
  H       5.50099        2.36441       -2.59723
  H       6.54242        3.10378       -1.36605
  C       9.08398       -1.67469        1.39887
  H       8.52345       -1.43609        2.30435
  C      10.37527       -2.20150        1.49617
  H      10.81684       -2.37362        2.48122
  C      11.09952       -2.50485        0.33887
  H      12.10972       -2.91578        0.41425
  C      10.52280       -2.28080       -0.91584
  H      11.08069       -2.51531       -1.82618
  C       9.23148       -1.75499       -1.01174
  H       8.78491       -1.57827       -1.99167
  C       8.50139       -1.44595        0.14460
  C       9.08367        1.67498       -1.39913
  H       8.52304        1.43645       -2.30456
  C      10.37492        2.20187       -1.49654
  H      10.81635        2.37411       -2.48163
  C      11.09930        2.50514       -0.33931
  H      12.10947        2.91613       -0.41477
  C      10.52275        2.28094        0.91546
  H      11.08075        2.51539        1.82575
  C       9.23148        1.75506        1.01147
  H       8.78503        1.57821        1.99144
  C       8.50125        1.44609       -0.14480
  C       4.61685       -2.80508       -0.70149
  C       3.46178       -3.11137       -1.43186
  H       3.49923       -3.19821       -2.52009
  C       2.22232       -3.27935       -0.81147
  O       1.12219       -3.47174       -1.59884
  C       2.12210       -3.09833        0.58704
  O       0.87842       -3.15963        1.12816
  C       3.28160       -2.83031        1.32485
  H       3.22013       -2.69221        2.40401
  C       4.52538       -2.68921        0.69814
  C       4.52517        2.68916       -0.69811
  C       3.28136        2.83034       -1.32475
  H       3.21984        2.69228       -2.40391
  C       2.12189        3.09839       -0.58688
  O       0.87820        3.15980       -1.12797
  C       2.22219        3.27932        0.81163
  O       1.12212        3.47169        1.59910
  C       3.46168        3.11127        1.43195
  H       3.49918        3.19805        2.52019
  C       4.61670        2.80497        0.70153
  C       0.69818       -2.75239        2.47650
  C      -0.79637       -2.68313        2.70827
  O      -0.98459       -2.15449        4.02087
  C       0.24861       -4.57668       -1.36311
  C      -1.18241       -4.07087       -1.47234
  O      -2.04269       -5.20321       -1.34451
  C       0.24853        4.57666        1.36355
  C      -1.18251        4.07070        1.47187
  O      -2.04281        5.20304        1.34418
  C       0.69788        2.75253       -2.47629
  C      -0.79668        2.68337       -2.70806
  O      -0.98493        2.15460       -4.02060
  H       1.14045       -1.75532        2.64659
  H       1.16804       -3.46640        3.17561
  H      -1.25077       -3.68274        2.61528
  H      -1.24597       -2.02811        1.94757
  H       0.41447       -5.02446       -0.37249
  H       0.43180       -5.34983       -2.13016
  H      -1.33062       -3.56911       -2.44208
  H      -1.38216       -3.34505       -0.66990
  H       0.41483        5.02501        0.37326
  H       0.43131        5.34938        2.13112
  H      -1.33110        3.56846        2.44130
  H      -1.38186        3.34528        0.66898
  H       1.14004        1.75541       -2.64637
  H       1.16780        3.46647       -3.17543
  H      -1.25101        3.68303       -2.61520
  H      -1.24632        2.02848       -1.94727
  C      -3.39902       -2.30573        4.31660
  C      -3.65772       -1.60889        3.01887
  C      -4.45889       -2.69257        5.15158
  H      -5.48296       -2.50709        4.81739
  C      -4.22325       -3.29187        6.39143
  H      -5.06369       -3.58315        7.02603
  C      -2.90720       -3.50668        6.81547
  H      -2.70916       -3.97065        7.78523
  C      -1.84037       -3.13644        5.99483
  H      -0.80407       -3.29826        6.29944
  C      -2.07645       -2.54124        4.74813
  C      -4.13477       -4.36873       -2.31337
  C      -5.23401       -4.66869       -3.13938
  H      -6.01179       -3.91092       -3.26211
  C      -5.35757       -5.90278       -3.77890
  H      -6.22775       -6.10865       -4.40668
  C      -4.36456       -6.87236       -3.60083
  H      -4.44658       -7.84485       -4.09312
  C      -3.25792       -6.59402       -2.79870
  H      -2.46316       -7.32851       -2.65125
  C      -3.13024       -5.35405       -2.15562
  C      -1.84051        3.13674       -5.99458
  H      -0.80419        3.29865       -6.29906
  C      -2.90728        3.50698       -6.81531
  H      -2.70915        3.97105       -7.78500
  C      -4.22336        3.29203       -6.39145
  H      -5.06375        3.58328       -7.02613
  C      -4.45911        2.69259       -5.15169
  H      -5.48321        2.50701       -4.81763
  C      -3.39931        2.30579       -4.31661
  C      -2.07670        2.54142       -4.74796
  C      -3.25773        6.59395        2.79855
  H      -2.46295        7.32838        2.65100
  C      -4.36425        6.87236        3.60083
  H      -4.44615        7.84486        4.09313
  C      -5.35730        5.90284        3.77903
  H      -6.22739        6.10878        4.40693
  C      -5.23392        4.66874        3.13950
  H      -6.01173        3.91103        3.26234
  C      -4.13481        4.36871        2.31334
  C      -3.13022        5.35396        2.15547
  C      -3.86339       -2.37781        1.87103
  N      -3.91810       -1.91256        0.57845
  C      -4.09502       -3.02250       -0.21801
  C      -4.19949       -4.20693        0.60228
  C      -4.03453       -3.81030        1.89381
  C      -4.07620       -3.04831       -1.61638
  C      -3.94348       -1.88521       -2.38587
  N      -3.91472       -0.59075       -1.91339
  C      -3.68523        0.21267       -3.01008
  C      -3.54499       -0.59500       -4.19564
  C      -3.71610       -1.89193       -3.81229
  C      -3.65804        1.60890       -3.01891
  C      -3.86378        2.37780       -1.87107
  C      -4.03507        3.81027       -1.89386
  C      -4.20000        4.20690       -0.60232
  C      -4.09535        3.02248        0.21798
  N      -3.91841        1.91255       -0.57849
  C      -4.07636        3.04828        1.61635
  C      -3.68507       -0.21266        3.01003
  N      -3.91466        0.59074        1.91335
  C      -3.94351        1.88520        2.38582
  C      -3.71606        1.89195        3.81223
  C      -3.54487        0.59503        4.19559
  H      -4.36635       -5.21284        0.22777
  H      -4.03839       -4.42056        2.79330
  H      -3.35030       -0.20666       -5.19232
  H      -3.67865       -2.78321       -4.43271
  H      -4.03905        4.42053       -2.79335
  H      -4.36695        5.21279       -0.22781
  H      -3.67864        2.78323        4.43264
  H      -3.35012        0.20671        5.19226
  H      -6.00113        0.89302       -1.87574
  N      -5.89360       -0.00012        0.00004
  C      -6.57905       -0.49878        1.04474
  H      -6.00099       -0.89326        1.87582
  C      -7.97071       -0.51766        1.08115
  H      -8.47491       -0.93547        1.95419
  C      -8.68567       -0.00031        0.00006
  H      -9.77832       -0.00038        0.00006
  C      -7.97079        0.51715       -1.08105
  H      -8.47506        0.93489       -1.95408
  C      -6.57914        0.49845       -1.04465
  H      -1.71357       -1.06201       -1.78559
  N      -1.85078        0.00013       -0.00007
  C      -1.15068        0.57813        0.99653
  H      -1.71366        1.06230        1.78544
  C       0.24008        0.58163        1.04183
  H       0.73531        1.06760        1.88019
  C       0.95986       -0.00036        0.00031
  H       2.05124       -0.00063        0.00048
  C       0.24015       -0.58205       -1.04143
  H       0.73545       -1.06820       -1.87965
  C      -1.15062       -0.57805       -0.99652
     177
[CoC(Py)IN(Cl)OUT] - Quintet
  Co     -4.38943        0.00001       -0.00001
  C       6.87770        0.80350       -0.05930
  C       6.87767       -0.80356        0.05932
  N       6.22043        1.21025        1.17384
  N       6.04309        1.01398       -1.23418
  N       6.22037       -1.21029       -1.17381
  N       6.04307       -1.01401        1.23421
  C       5.59028        0.15212        1.80433
  C       5.59023       -0.15214       -1.80428
  O       4.79335        0.24146        2.72407
  O       4.79327       -0.24146       -2.72400
  C       5.47572       -2.31090        1.57142
  C       5.71784       -2.56961       -1.35399
  C       5.71792        2.56958        1.35402
  C       5.47578        2.31089       -1.57138
  H       5.20696       -2.28282        2.63555
  H       6.26949       -3.06522        1.44863
  H       6.49060       -3.25463       -0.97342
  H       5.62227       -2.75007       -2.43281
  H       6.49069        3.25459        0.97344
  H       5.62237        2.75004        2.43284
  H       5.20701        2.28282       -2.63551
  H       6.26957        3.06518       -1.44859
  C       8.80576       -1.63539        1.48999
  H       8.22013       -1.37929        2.37461
  C      10.09600       -2.15355        1.63390
  H      10.51132       -2.30162        2.63413
  C      10.85239       -2.47894        0.50387
  H      11.86193       -2.88318        0.61546
  C      10.30890       -2.28576       -0.77043
  H      10.89244       -2.53725       -1.65989
  C       9.01861       -1.76898       -0.91302
  H       8.59776       -1.61555       -1.90804
  C       8.25605       -1.43783        0.21583
  C       8.80582        1.63524       -1.48998
  H       8.22019        1.37912       -2.37460
  C      10.09607        2.15336       -1.63390
  H      10.51140        2.30139       -2.63413
  C      10.85246        2.47875       -0.50387
  H      11.86201        2.88296       -0.61546
  C      10.30896        2.28563        0.77043
  H      10.89250        2.53713        1.65989
  C       9.01865        1.76888        0.91303
  H       8.59779        1.61550        1.90805
  C       8.25610        1.43773       -0.21582
  C       4.38705       -2.80863       -0.66575
  C       3.24370       -3.09876       -1.41881
  H       3.30008       -3.18651       -2.50592
  C       1.99110       -3.24377       -0.82415
  O       0.90551       -3.40906       -1.63364
  C       1.86172       -3.07268        0.57382
  O       0.60513       -3.14362        1.08080
  C       3.00678       -2.80138        1.33332
  H       2.92249       -2.64759        2.40907
  C       4.26446       -2.66962        0.72910
  C       4.26453        2.66964       -0.72906
  C       3.00686        2.80145       -1.33327
  H       2.92256        2.64770       -2.40902
  C       1.86180        3.07277       -0.57377
  O       0.60521        3.14377       -1.08074
  C       1.99119        3.24379        0.82422
  O       0.90561        3.40906        1.63373
  C       3.24379        3.09875        1.41887
  H       3.30017        3.18646        2.50597
  C       4.38713        2.80862        0.66579
  C       0.38478       -2.83274        2.44803
  C      -1.11793       -2.81637        2.65121
  O      -1.34421       -2.35828        3.98450
  C       0.04093       -4.52743       -1.44656
  C      -1.38622       -4.02999       -1.59721
  O      -2.23681       -5.17379       -1.52763
  C       0.04100        4.52742        1.44666
  C      -1.38615        4.02996        1.59718
  O      -2.23675        5.17376        1.52760
  C       0.38484        2.83291       -2.44797
  C      -1.11788        2.81651       -2.65113
  O      -1.34417        2.35830       -3.98437
  H       0.79584       -1.83920        2.69567
  H       0.86074       -3.58101        3.10711
  H      -1.54254       -3.82259        2.50107
  H      -1.57181       -2.13894        1.91331
  H       0.17644       -4.98927       -0.45752
  H       0.25849       -5.28762       -2.21828
  H      -1.50084       -3.51052       -2.56233
  H      -1.61979       -3.31816       -0.79115
  H       0.17657        4.98934        0.45765
  H       0.25849        5.28756        2.21844
  H      -1.50083        3.51044        2.56226
  H      -1.61967        3.31817        0.79105
  H       0.79591        1.83938       -2.69563
  H       0.86078        3.58119       -3.10705
  H      -1.54250        3.82274       -2.50106
  H      -1.57173        2.13913       -1.91317
  C      -3.76940       -2.50756        4.22545
  C      -4.00224       -1.74777        2.95647
  C      -4.84376       -2.93267        5.02222
  H      -5.86051       -2.72070        4.68187
  C      -4.63276       -3.60075        6.23122
  H      -5.48595       -3.91879        6.83541
  C      -3.32602       -3.84946        6.66389
  H      -3.14672       -4.36690        7.61006
  C      -2.24410       -3.44260        5.88124
  H      -1.21359       -3.62746        6.19266
  C      -2.45519       -2.77731        4.66580
  C      -4.29297       -4.28353       -2.51383
  C      -5.37207       -4.54060       -3.38025
  H      -6.13700       -3.76893       -3.49551
  C      -5.49470       -5.75081       -4.06417
  H      -6.35009       -5.92188       -4.72216
  C      -4.52270       -6.74196       -3.88997
  H      -4.60548       -7.69689       -4.41563
  C      -3.43548       -6.50670       -3.04861
  H      -2.65462       -7.25638       -2.90305
  C      -3.30919       -5.28931       -2.36374
  C      -2.24397        3.44271       -5.88112
  H      -1.21345        3.62761       -6.19249
  C      -3.32586        3.84956       -6.66382
  H      -3.14652        4.36706       -7.60996
  C      -4.63261        3.60080       -6.23122
  H      -5.48577        3.91883       -6.83546
  C      -4.84366        2.93266       -5.02226
  H      -5.86042        2.72065       -4.68197
  C      -3.76932        2.50757       -4.22545
  C      -2.45511        2.77737       -4.66572
  C      -3.43538        6.50669        3.04859
  H      -2.65451        7.25636        2.90303
  C      -4.52260        6.74197        3.88995
  H      -4.60536        7.69690        4.41561
  C      -5.49462        5.75084        4.06415
  H      -6.35000        5.92192        4.72214
  C      -5.37200        4.54062        3.38023
  H      -6.13696        3.76897        3.49549
  C      -4.29291        4.28353        2.51382
  C      -3.30911        5.28930        2.36373
  C      -4.19804       -2.49110        1.77922
  N      -4.18577       -1.99113        0.50411
  C      -4.31636       -3.05596       -0.35155
  C      -4.45296       -4.27590        0.41747
  C      -4.36204       -3.92852        1.73469
  C      -4.24414       -2.99514       -1.75691
  C      -4.11647       -1.79846       -2.49390
  N      -4.14047       -0.52571       -1.97915
  C      -3.97513        0.34367       -3.02917
  C      -3.79618       -0.40710       -4.25183
  C      -3.89017       -1.73078       -3.92304
  C      -4.00220        1.74777       -2.95648
  C      -4.19799        2.49110       -1.77923
  C      -4.36197        3.92852       -1.73470
  C      -4.45291        4.27590       -0.41748
  C      -4.31630        3.05596        0.35153
  N      -4.18572        1.99113       -0.50412
  C      -4.24408        2.99514        1.75690
  C      -3.97514       -0.34367        3.02916
  N      -4.14039        0.52572        1.97913
  C      -4.11643        1.79846        2.49388
  C      -3.89022        1.73077        3.92304
  C      -3.79626        0.40710        4.25183
  H      -4.59410       -5.27023        0.00243
  H      -4.41189       -4.58191        2.60252
  H      -3.62808        0.02650       -5.23502
  H      -3.80612       -2.58649       -4.58816
  H      -4.41182        4.58191       -2.60253
  H      -4.59405        5.27024       -0.00245
  H      -3.80621        2.58648        4.58817
  H      -3.62822       -0.02651        5.23503
  H      -1.75107        0.76144        1.92371
  N      -1.85744       -0.00004       -0.00014
  C      -1.16682       -0.42159       -1.06888
  H      -1.75118       -0.76150       -1.92400
  C       0.22773       -0.43692       -1.11563
  H       0.73555       -0.80433       -2.00702
  C       0.94285        0.00002       -0.00024
  H       2.03400        0.00005       -0.00029
  C       0.22779        0.43692        1.11520
  H       0.73567        0.80434        2.00657
  C      -1.16676        0.42154        1.06855
  Cl     -6.63424        0.00005        0.00004
     177
[CoC(Py)IN(Cl)OUT] - Singlet
  Co     -4.10122       -0.00001        0.00002
  C       6.86514        0.80462       -0.05000
  C       6.86516       -0.80461        0.04994
  N       6.19556        1.19686        1.18182
  N       6.04146        1.02913       -1.22948
  N       6.19560       -1.19687       -1.18189
  N       6.04148       -1.02914        1.22941
  C       5.57507        0.12971        1.80469
  C       5.57508       -0.12973       -1.80477
  O       4.77501        0.20526        2.72300
  O       4.77504       -0.20530       -2.72309
  C       5.47668       -2.33062        1.55136
  C       5.69229       -2.55336       -1.37946
  C       5.69223        2.55334        1.37940
  C       5.47662        2.33060       -1.55143
  H       5.21602       -2.31898        2.61778
  H       6.26937       -3.08289        1.41149
  H       6.46832       -3.24402       -1.01589
  H       5.58772       -2.71632       -2.46024
  H       6.46827        3.24401        1.01585
  H       5.58765        2.71628        2.46018
  H       5.21595        2.31893       -2.61784
  H       6.26929        3.08288       -1.41159
  C       8.80677       -1.65413        1.45189
  H       8.23073       -1.40618        2.34508
  C      10.09730       -2.17634        1.57695
  H      10.52268       -2.33572        2.57120
  C      10.84130       -2.49133        0.43578
  H      11.85108       -2.89872        0.53274
  C      10.28516       -2.28360       -0.83071
  H      10.85891       -2.52699       -1.72875
  C       8.99456       -1.76266       -0.95447
  H       8.56383       -1.59830       -1.94353
  C       8.24438       -1.44201        0.18561
  C       8.80674        1.65420       -1.45194
  H       8.23072        1.40625       -2.34513
  C      10.09726        2.17643       -1.57697
  H      10.52264        2.33584       -2.57122
  C      10.84125        2.49142       -0.43579
  H      11.85102        2.89883       -0.53275
  C      10.28511        2.28366        0.83069
  H      10.85884        2.52705        1.72874
  C       8.99451        1.76270        0.95443
  H       8.56378        1.59832        1.94349
  C       8.24434        1.44205       -0.18566
  C       4.36780       -2.80541       -0.68303
  C       3.21902       -3.10072       -1.42646
  H       3.26639       -3.18589       -2.51429
  C       1.97232       -3.25686       -0.82033
  O       0.87975       -3.43218       -1.61973
  C       1.85583       -3.08323        0.57833
  O       0.60498       -3.15144        1.10023
  C       3.00736       -2.81363        1.32835
  H       2.93333       -2.66708        2.40571
  C       4.25884       -2.67786        0.71408
  C       4.25879        2.67784       -0.71415
  C       3.00731        2.81365       -1.32841
  H       2.93327        2.66711       -2.40578
  C       1.85579        3.08328       -0.57839
  O       0.60493        3.15155       -1.10027
  C       1.97228        3.25687        0.82028
  O       0.87970        3.43217        1.61965
  C       3.21898        3.10071        1.42640
  H       3.26634        3.18585        2.51423
  C       4.36775        2.80538        0.68296
  C       0.40351       -2.80971        2.46328
  C      -1.09553       -2.77315        2.68091
  O      -1.30356       -2.31301        4.01526
  C       0.01415       -4.54891       -1.41869
  C      -1.41404       -4.05174       -1.57103
  O      -2.26711       -5.19148       -1.48925
  C       0.01414        4.54894        1.41865
  C      -1.41406        4.05179        1.57093
  O      -2.26712        5.19154        1.48924
  C       0.40341        2.80971       -2.46328
  C      -1.09564        2.77326       -2.68088
  O      -1.30370        2.31319       -4.01524
  H       0.82860       -1.81544        2.68521
  H       0.87800       -3.54916        3.13296
  H      -1.53485       -3.77336        2.53347
  H      -1.54652       -2.09022        1.94655
  H       0.15203       -4.99968       -0.42496
  H       0.22985       -5.31672       -2.18304
  H      -1.53025       -3.53962       -2.54009
  H      -1.64376       -3.33418       -0.76926
  H       0.15207        4.99974        0.42494
  H       0.22984        5.31671        2.18303
  H      -1.53027        3.53959        2.53995
  H      -1.64378        3.33430        0.76909
  H       0.82840        1.81537       -2.68511
  H       0.87792        3.54905       -3.13305
  H      -1.53488        3.77350       -2.53340
  H      -1.54669        2.09033       -1.94654
  C      -3.73038       -2.44262        4.25055
  C      -3.95421       -1.70093        2.97104
  C      -4.80987       -2.84660        5.05168
  H      -5.82404       -2.63533        4.70340
  C      -4.60662       -3.49193        6.27413
  H      -5.46353       -3.79394        6.88126
  C      -3.30257       -3.73820        6.71663
  H      -3.12933       -4.23785        7.67343
  C      -2.21577       -3.35239        5.93029
  H      -1.18733       -3.53657        6.24883
  C      -2.41969       -2.71048        4.70108
  C      -4.34174       -4.29693       -2.44205
  C      -5.44364       -4.56164       -3.27668
  H      -6.20798       -3.78802       -3.38235
  C      -5.58816       -5.77989       -3.94166
  H      -6.46090       -5.95620       -4.57501
  C      -4.61536       -6.77229       -3.77955
  H      -4.71462       -7.73361       -4.29051
  C      -3.50705       -6.53067       -2.96823
  H      -2.72653       -7.28233       -2.83123
  C      -3.35881       -5.30541       -2.30163
  C      -2.21601        3.35245       -5.93026
  H      -1.18758        3.53670       -6.24880
  C      -3.30283        3.73817       -6.71660
  H      -3.12963        4.23781       -7.67342
  C      -4.60687        3.49182       -6.27410
  H      -5.46380        3.79376       -6.88123
  C      -4.81007        2.84649       -5.05164
  H      -5.82421        2.63516       -4.70336
  C      -3.73055        2.44260       -4.25051
  C      -2.41988        2.71055       -4.70103
  C      -3.50706        6.53067        2.96828
  H      -2.72657        7.28236        2.83126
  C      -4.61535        6.77224        3.77963
  H      -4.71463        7.73355        4.29061
  C      -5.58811        5.77980        3.94177
  H      -6.46084        5.95607        4.57514
  C      -5.44356        4.56156        3.27678
  H      -6.20788        3.78792        3.38246
  C      -4.34168        4.29690        2.44212
  C      -3.35879        5.30542        2.30166
  C      -4.15161       -2.43146        1.79756
  N      -4.13176       -1.93376        0.52012
  C      -4.31264       -3.01368       -0.31070
  C      -4.47249       -4.22046        0.46979
  C      -4.35348       -3.86212        1.77687
  C      -4.26717       -2.99725       -1.70842
  C      -4.13647       -1.81140       -2.44267
  N      -4.10792       -0.53577       -1.93036
  C      -3.94558        0.30518       -3.00501
  C      -3.81774       -0.46014       -4.22251
  C      -3.94519       -1.77168       -3.87599
  C      -3.95433        1.70091       -2.97098
  C      -4.15171        2.43143       -1.79750
  C      -4.35360        3.86209       -1.77680
  C      -4.47252        4.22044       -0.46971
  C      -4.31264        3.01365        0.31077
  N      -4.13179        1.93374       -0.52006
  C      -4.26710        2.99722        1.70848
  C      -3.94543       -0.30521        3.00506
  N      -4.10781        0.53574        1.93041
  C      -4.13632        1.81137        2.44272
  C      -3.94497        1.77166        3.87603
  C      -3.81752        0.46012        4.22255
  H      -4.65042       -5.21079        0.06009
  H      -4.41255       -4.49539        2.65847
  H      -3.66710       -0.03518       -5.21193
  H      -3.90964       -2.64205       -4.52566
  H      -4.41273        4.49535       -2.65840
  H      -4.65042        5.21076       -0.06001
  H      -3.90937        2.64202        4.52569
  H      -3.66684        0.03516        5.21196
  H      -1.88433        0.92490        1.85499
  N      -2.00939       -0.00003       -0.00005
  C      -1.31122       -0.50722       -1.03352
  H      -1.88426       -0.92489       -1.85514
  C       0.08064       -0.51448       -1.07792
  H       0.58017       -0.94560       -1.94410
  C       0.79919        0.00000       -0.00002
  H       1.89044        0.00004        0.00000
  C       0.08060        0.51449        1.07786
  H       0.58009        0.94563        1.94405
  C      -1.31125        0.50718        1.03342
  Cl     -6.35546       -0.00002        0.00008
     177
[CoC(Py)IN(Cl)OUT] - Triplet
  Co      4.23060       -0.00004       -0.00005
  C      -6.85338       -0.80403       -0.04660
  C      -6.85325        0.80436        0.04671
  N      -6.19799       -1.19153        1.19362
  N      -6.01597       -1.03285       -1.21606
  N      -6.19772        1.19175       -1.19346
  N      -6.01588        1.03305        1.21622
  C      -5.56436       -0.12417        1.80517
  C      -5.56424        0.12430       -1.80499
  O      -4.76578       -0.19987        2.72478
  O      -4.76561        0.19987       -2.72456
  C      -5.45112        2.33602        1.53391
  C      -5.69923        2.54932       -1.39673
  C      -5.69964       -2.54915        1.39687
  C      -5.45147       -2.33593       -1.53377
  H      -5.17838        2.32254        2.59732
  H      -6.24749        3.08650        1.40458
  H      -6.47405        3.23806       -1.02716
  H      -5.60483        2.71192       -2.47849
  H      -6.47452       -3.23780        1.02727
  H      -5.60528       -2.71178        2.47863
  H      -5.17873       -2.32251       -2.59718
  H      -6.24798       -3.08627       -1.40443
  C      -8.77921        1.65527        1.46871
  H      -8.19206        1.41169        2.35586
  C     -10.06960        2.17441        1.60757
  H     -10.48347        2.33586        2.60633
  C     -10.82807        2.48362        0.47438
  H     -11.83772        2.88863        0.58206
  C     -10.28657        2.27323       -0.79804
  H     -10.87175        2.51205       -1.68991
  C      -8.99618        1.75531       -0.93562
  H      -8.57690        1.58813       -1.92908
  C      -8.23153        1.44046        0.19644
  C      -8.77945       -1.65450       -1.46871
  H      -8.19226       -1.41088       -2.35583
  C     -10.06990       -2.17346       -1.60764
  H     -10.48378       -2.33473       -2.60643
  C     -10.82841       -2.48272       -0.47450
  H     -11.83811       -2.88759       -0.58223
  C     -10.28690       -2.27254        0.79796
  H     -10.87212       -2.51140        1.68979
  C      -8.99644       -1.75480        0.93560
  H      -8.57715       -1.58778        1.92909
  C      -8.23174       -1.43992       -0.19642
  C      -4.36892        2.80532       -0.71350
  C      -3.22830        3.09214       -1.47210
  H      -3.28690        3.16512       -2.56020
  C      -1.97536        3.25206       -0.88165
  O      -0.89311        3.41291       -1.69604
  C      -1.84321        3.09884        0.51787
  O      -0.58511        3.17465        1.02120
  C      -2.98600        2.83519        1.28314
  H      -2.89957        2.69700        2.36075
  C      -4.24385        2.68788        0.68313
  C      -4.24426       -2.68796       -0.68298
  C      -2.98644       -2.83546       -1.28300
  H      -2.90003       -2.69743       -2.36063
  C      -1.84364       -3.09903       -0.51770
  O      -0.58556       -3.17500       -1.02105
  C      -1.97577       -3.25192        0.88186
  O      -0.89347       -3.41249        1.69625
  C      -3.22870       -3.09193        1.47230
  H      -3.28728       -3.16472        2.56041
  C      -4.36933       -2.80525        0.71366
  C      -0.36833        2.90332        2.39679
  C       1.13317        2.88087        2.60520
  O       1.34456        2.47465        3.95726
  C      -0.01492        4.52123       -1.50777
  C       1.40899        4.00116       -1.60634
  O       2.27796        5.13246       -1.54195
  C      -0.01544       -4.52101        1.50838
  C       1.40856       -4.00109        1.60653
  O       2.27736       -5.13252        1.54227
  C      -0.36877       -2.90381       -2.39666
  C       1.13273       -2.88138       -2.60509
  O       1.34409       -2.47513       -3.95714
  H      -0.78648        1.92068        2.67430
  H      -0.83976        3.67440        3.03238
  H       1.57016        3.87586        2.41782
  H       1.58312        2.16981        1.89697
  H      -0.17371        5.01014       -0.53550
  H      -0.19829        5.26434       -2.30437
  H       1.53853        3.45613       -2.55480
  H       1.61357        3.30675       -0.77734
  H      -0.17441       -5.01032        0.53634
  H      -0.19882       -5.26375        2.30533
  H       1.53836       -3.45580        2.55480
  H       1.61305       -3.30696        0.77728
  H      -0.78690       -1.92119       -2.67428
  H      -0.84021       -3.67495       -3.03216
  H       1.56972       -3.87639       -2.41774
  H       1.58270       -2.17035       -1.89684
  C       3.77382        2.57936        4.17182
  C       3.98071        1.78596        2.92117
  C       4.86479        2.99813        4.94959
  H       5.87351        2.75854        4.60387
  C       4.67899        3.69357        6.14695
  H       5.54427        4.00607        6.73659
  C       3.38160        3.97587        6.58758
  H       3.22204        4.51473        7.52527
  C       2.28400        3.57555        5.82391
  H       1.26049        3.78725        6.14116
  C       2.47004        2.88308        4.61955
  C       4.30201        4.22208       -2.56752
  C       5.36428        4.45845       -3.45890
  H       6.11715        3.67671       -3.58537
  C       5.48413        5.66299       -4.15385
  H       6.32593        5.82036       -4.83244
  C       4.52702        6.66584       -3.96492
  H       4.60892        7.61606       -4.49918
  C       3.45546        6.44940       -3.09825
  H       2.68661        7.20909       -2.94126
  C       3.33161        5.23801       -2.40309
  C       2.28358       -3.57587       -5.82383
  H       1.26007       -3.78779       -6.14095
  C       3.38116       -3.97592       -6.58767
  H       3.22159       -4.51481       -7.52534
  C       4.67854       -3.69329       -6.14723
  H       5.54382       -4.00556       -6.73699
  C       4.86433       -2.99782       -4.94988
  H       5.87305       -2.75800       -4.60430
  C       3.77338       -2.57934       -4.17193
  C       2.46960       -2.88335       -4.61949
  C       3.45515       -6.44941        3.09837
  H       2.68626       -7.20910        2.94153
  C       4.52684       -6.66584        3.96486
  H       4.60883       -7.61605        4.49913
  C       5.48399       -5.66298        4.15362
  H       6.32589       -5.82034        4.83208
  C       5.36402       -4.45846        3.45866
  H       6.11692       -3.67672        3.58498
  C       4.30161       -4.22211        2.56744
  C       3.33117       -5.23804        2.40321
  C       4.23800        2.46679        1.72754
  N       4.20512        1.93322        0.46210
  C       4.37433        2.98672       -0.40704
  C       4.56921        4.20994        0.33798
  C       4.46616        3.89161        1.65708
  C       4.24790        2.94122       -1.80050
  C       4.04753        1.74416       -2.50074
  N       4.06980        0.48226       -1.95752
  C       3.88668       -0.39405       -3.00018
  C       3.67175        0.33544       -4.22524
  C       3.77885        1.66173       -3.91732
  C       3.98036       -1.78598       -2.92128
  C       4.23751       -2.46685       -1.72764
  C       4.46551       -3.89171       -1.65719
  C       4.56857       -4.21004       -0.33810
  C       4.37382       -2.98681        0.40693
  N       4.20469       -1.93329       -0.46221
  C       4.24746       -2.94127        1.80038
  C       3.88672        0.39404        3.00008
  N       4.06960       -0.48229        1.95742
  C       4.04720       -1.74418        2.50063
  C       3.77862       -1.66172        3.91722
  C       3.67178       -0.33542        4.22516
  H       4.74547        5.18704       -0.10316
  H       4.53877        4.55282        2.51677
  H       3.48338       -0.11713       -5.19592
  H       3.68770        2.51310       -4.58691
  H       4.53805       -4.55291       -2.51690
  H       4.74474       -5.18717        0.10303
  H       3.68738       -2.51308        4.58682
  H       3.48359        0.11717        5.19587
  H       1.65741       -0.71781        1.94147
  N       1.76773        0.00008       -0.00018
  C       1.07494        0.39614       -1.07853
  H       1.65760        0.71799       -1.94183
  C      -0.31932        0.40822       -1.12639
  H      -0.82781        0.75209       -2.02689
  C      -1.03457       -0.00083       -0.00065
  H      -2.12560       -0.00119       -0.00085
  C      -0.31944       -0.40943        1.12534
  H      -0.82800       -0.75366        2.02566
  C       1.07482       -0.39641        1.07795
  Cl      6.56004       -0.00043        0.00039
     176
[CoC(Py)IN]+ - Singlet
  Co     -4.11131        0.00001       -0.00002
  C       6.72814        0.80420       -0.05424
  C       6.72813       -0.80426        0.05424
  N       6.05977        1.20352        1.17664
  N       5.89953        1.02138       -1.23205
  N       6.05973       -1.20357       -1.17662
  N       5.89953       -1.02142        1.23207
  C       5.43310        0.14053        1.79999
  C       5.43306       -0.14057       -1.79996
  O       4.62574        0.22154        2.71188
  O       4.62569       -0.22157       -2.71183
  C       5.33288       -2.32026        1.55890
  C       5.55867       -2.56155       -1.36851
  C       5.55873        2.56151        1.36853
  C       5.33290        2.32023       -1.55888
  H       5.07011       -2.30448        2.62471
  H       6.12436       -3.07434        1.42216
  H       6.33259       -3.24959       -0.99614
  H       5.45916       -2.73203       -2.44862
  H       6.33265        3.24953        0.99615
  H       5.45923        2.73199        2.44864
  H       5.07012        2.30445       -2.62468
  H       6.12441        3.07429       -1.42216
  C       8.66502       -1.64333        1.46706
  H       8.08682       -1.38806        2.35682
  C       9.95507       -2.16483        1.59936
  H      10.37833       -2.31602        2.59576
  C      10.70160       -2.48914        0.46246
  H      11.71104       -2.89590        0.56509
  C      10.14867       -2.29147       -0.80704
  H      10.72466       -2.54223       -1.70157
  C       8.85861       -1.77098       -0.93821
  H       8.43069       -1.61431       -1.92974
  C       8.10597       -1.44130        0.19763
  C       8.66495        1.64337       -1.46711
  H       8.08669        1.38817       -2.35685
  C       9.95499        2.16488       -1.59945
  H      10.37819        2.31615       -2.59586
  C      10.70159        2.48910       -0.46257
  H      11.71102        2.89587       -0.56523
  C      10.14874        2.29132        0.80695
  H      10.72480        2.54201        1.70147
  C       8.85869        1.77082        0.93816
  H       8.43084        1.61407        1.92971
  C       8.10598        1.44123       -0.19766
  C       4.23093       -2.80849       -0.67610
  C       3.08554       -3.10971       -1.42231
  H       3.13845       -3.20676       -2.50885
  C       1.83663       -3.25759       -0.81910
  O       0.74419       -3.44127       -1.61938
  C       1.71463       -3.06818        0.57617
  O       0.45867       -3.12460        1.09113
  C       2.86209       -2.79409        1.32993
  H       2.78370       -2.63763        2.40563
  C       4.11655       -2.66858        0.71965
  C       4.11659        2.66857       -0.71962
  C       2.86213        2.79412       -1.32989
  H       2.78373        2.63769       -2.40560
  C       1.71468        3.06819       -0.57611
  O       0.45871        3.12467       -1.09106
  C       1.83668        3.25754        0.81916
  O       0.74423        3.44117        1.61946
  C       3.08560        3.10964        1.42237
  H       3.13851        3.20665        2.50891
  C       4.23097        2.80845        0.67613
  C       0.25325       -2.77934        2.45194
  C      -1.24665       -2.75707        2.66703
  O      -1.46772       -2.25294        3.98292
  C      -0.12649       -4.55079       -1.40111
  C      -1.55357       -4.04197       -1.52402
  O      -2.42141       -5.16911       -1.41988
  C      -0.12643        4.55071        1.40122
  C      -1.55353        4.04190        1.52392
  O      -2.42134        5.16907        1.41984
  C       0.25328        2.77948       -2.45188
  C      -1.24663        2.75721       -2.66697
  O      -1.46767        2.25305       -3.98285
  H       0.66862       -1.77993        2.67026
  H       0.73331       -3.51029        3.12660
  H      -1.67271       -3.76734        2.55203
  H      -1.70573       -2.10444        1.90915
  H       0.02769       -5.00467       -0.41135
  H       0.06598       -5.31865       -2.17106
  H      -1.68459       -3.53117       -2.49176
  H      -1.76203       -3.32180       -0.71819
  H       0.02786        5.00473        0.41155
  H       0.06596        5.31847        2.17130
  H      -1.68463        3.53099        2.49160
  H      -1.76196        3.32184        0.71801
  H       0.66864        1.78007       -2.67025
  H       0.73333        3.51044       -3.12652
  H      -1.67270        3.76747       -2.55198
  H      -1.70570        2.10459       -1.90909
  C      -3.88242       -2.43486        4.25033
  C      -4.12702       -1.69536        2.97431
  C      -4.94940       -2.85499        5.05932
  H      -5.97114       -2.66360        4.72204
  C      -4.72104       -3.49486        6.27986
  H      -5.56582       -3.81185        6.89596
  C      -3.40838       -3.71708        6.70949
  H      -3.21786       -4.21289        7.66480
  C      -2.33523       -3.31241        5.91386
  H      -1.30105       -3.47731        6.22371
  C      -2.56281       -2.67582        4.68706
  C      -4.47410       -4.30061       -2.43232
  C      -5.55459       -4.57204       -3.29255
  H      -6.31944       -3.80310       -3.42531
  C      -5.67667       -5.79593       -3.95045
  H      -6.53204       -5.98181       -4.60404
  C      -4.70221       -6.78146       -3.75843
  H      -4.78441       -7.74581       -4.26624
  C      -3.61414       -6.53026       -2.92313
  H      -2.83312       -7.27678       -2.76440
  C      -3.48871       -5.30135       -2.26030
  C      -2.33513        3.31251       -5.91382
  H      -1.30095        3.47746       -6.22362
  C      -3.40827        3.71714       -6.70949
  H      -3.21773        4.21297       -7.66479
  C      -4.72094        3.49487       -6.27991
  H      -5.56570        3.81183       -6.89605
  C      -4.94932        2.85498       -5.05939
  H      -5.97107        2.66355       -4.72215
  C      -3.88236        2.43488       -4.25036
  C      -2.56274        2.67590       -4.68703
  C      -3.61401        6.53025        2.92312
  H      -2.83297        7.27674        2.76439
  C      -4.70207        6.78147        3.75843
  H      -4.78424        7.74582        4.26624
  C      -5.67655        5.79596        3.95046
  H      -6.53191        5.98186        4.60406
  C      -5.55451        4.57207        3.29255
  H      -6.31937        3.80314        3.42532
  C      -4.47405        4.30063        2.43230
  C      -3.48862        5.30134        2.26028
  C      -4.33883       -2.41853        1.80188
  N      -4.34728       -1.90361        0.52052
  C      -4.49310       -3.00304       -0.30877
  C      -4.64844       -4.20411        0.47186
  C      -4.53207       -3.84470        1.77861
  C      -4.42649       -2.99790       -1.70314
  C      -4.29687       -1.81306       -2.43452
  N      -4.31863       -0.53041       -1.91510
  C      -4.11429        0.30310       -3.00085
  C      -3.94986       -0.46370       -4.20643
  C      -4.07219       -1.77517       -3.85785
  C      -4.12697        1.69538       -2.97434
  C      -4.33882        2.41855       -1.80192
  C      -4.53210        3.84471       -1.77866
  C      -4.64847        4.20413       -0.47191
  C      -4.49309        3.00307        0.30873
  N      -4.34727        1.90364       -0.52056
  C      -4.42647        2.99792        1.70310
  C      -4.11434       -0.30308        3.00082
  N      -4.31864        0.53043        1.91506
  C      -4.29688        1.81308        2.43448
  C      -4.07222        1.77519        3.85781
  C      -3.94991        0.46372        4.20640
  H      -4.82157       -5.19486        0.06201
  H      -4.58727       -4.47733        2.66063
  H      -3.77926       -0.04031       -5.19309
  H      -4.01330       -2.64760       -4.50272
  H      -4.58734        4.47733       -2.66069
  H      -4.82162        5.19487       -0.06206
  H      -4.01332        2.64763        4.50268
  H      -3.77933        0.04033        5.19306
  H      -2.04948        0.99545        1.83050
  N      -2.17612        0.00000        0.00002
  C      -1.48396       -0.54288       -1.02485
  H      -2.04942       -0.99542       -1.83048
  C      -0.09437       -0.54401       -1.06378
  H       0.40363       -0.99911       -1.91801
  C       0.62275       -0.00002        0.00007
  H       1.71387       -0.00001        0.00009
  C      -0.09440        0.54398        1.06389
  H       0.40357        0.99912        1.91811
  C      -1.48400        0.54286        1.02491
     176
[CoC(Py)OUT]+ - Quintet
  Co     -4.32823       -0.00001       -0.00003
  C       7.21967        0.80650       -0.05599
  C       7.21969       -0.80644        0.05602
  N       6.54173        1.20566        1.16985
  N       6.41455        1.02315       -1.25125
  N       6.54179       -1.20562       -1.16984
  N       6.41454       -1.02311        1.25126
  C       5.94904        0.13967        1.81859
  C       5.94909       -0.13964       -1.81860
  O       5.16679        0.21846        2.75180
  O       5.16686       -0.21845       -2.75182
  C       5.80545       -2.30709        1.56990
  C       5.98398       -2.54572       -1.33735
  C       5.98390        2.54575        1.33735
  C       5.80542        2.30710       -1.56990
  H       5.57251       -2.30231        2.64264
  H       6.55957       -3.09028        1.39615
  H       6.72398       -3.26138       -0.94947
  H       5.87886       -2.73117       -2.41432
  H       6.72388        3.26142        0.94948
  H       5.87875        2.73120        2.41432
  H       5.57250        2.30232       -2.64264
  H       6.55951        3.09032       -1.39613
  C       9.17565       -1.65697        1.43932
  H       8.61159       -1.40194        2.33805
  C      10.46453       -2.18633        1.55102
  H      10.90128       -2.34330        2.54074
  C      11.19254       -2.51165        0.40245
  H      12.20106       -2.92448        0.48910
  C      10.62178       -2.30719       -0.85804
  H      11.18273       -2.55905       -1.76184
  C       9.33283       -1.77907       -0.96842
  H       8.89034       -1.61891       -1.95294
  C       8.59865       -1.44755        0.17907
  C       9.17575        1.65691       -1.43921
  H       8.61180        1.40170       -2.33797
  C      10.46461        2.18631       -1.55085
  H      10.90147        2.34314       -2.54054
  C      11.19249        2.51183       -0.40225
  H      12.20099        2.92470       -0.48885
  C      10.62160        2.30754        0.85821
  H      11.18244        2.55956        1.76204
  C       9.33266        1.77937        0.96853
  H       8.89006        1.61934        1.95302
  C       8.59862        1.44765       -0.17899
  C       4.64310       -2.69548       -0.64371
  C       3.46809       -2.84670       -1.38979
  H       3.50391       -2.92249       -2.47851
  C       2.21760       -2.86285       -0.77679
  O       1.08781       -2.93900       -1.54530
  C       2.12291       -2.70754        0.62526
  O       0.86584       -2.68989        1.13652
  C       3.29496       -2.56490        1.37723
  H       3.23895       -2.41426        2.45564
  C       4.55095       -2.56324        0.75403
  C       4.55090        2.56322       -0.75406
  C       3.29492        2.56483       -1.37728
  H       3.23893        2.41416       -2.45569
  C       2.12285        2.70744       -0.62533
  O       0.86579        2.68972       -1.13661
  C       2.21752        2.86277        0.77673
  O       1.08771        2.93891        1.54520
  C       3.46799        2.84667        1.38974
  H       3.50379        2.92247        2.47847
  C       4.64302        2.69548        0.64368
  C       0.65852       -2.45901        2.52019
  C      -0.84925       -2.43520        2.69744
  O      -1.12567       -2.18574        4.07511
  C       0.31139       -4.12834       -1.44514
  C      -1.09977       -3.75907       -1.85814
  O      -1.88842       -4.94617       -1.76289
  C       0.31131        4.12826        1.44503
  C      -1.09979        3.75907        1.85827
  O      -1.88844        4.94617        1.76298
  C       0.65848        2.45890       -2.52028
  C      -0.84928        2.43508       -2.69754
  O      -1.12571        2.18565       -4.07521
  H       1.09620       -1.49471        2.83413
  H       1.10658       -3.26216        3.13269
  H      -1.27490       -3.40111        2.38074
  H      -1.27414       -1.64572        2.05656
  H       0.30030       -4.52053       -0.41571
  H       0.71904       -4.91068       -2.11168
  H      -1.10861       -3.36502       -2.88809
  H      -1.47243       -2.97242       -1.18255
  H       0.30008        4.52034        0.41556
  H       0.71908        4.91067        2.11142
  H      -1.10851        3.36516        2.88829
  H      -1.47255        2.97233        1.18284
  H       1.09618        1.49461       -2.83426
  H       1.10655        3.26207       -3.13275
  H      -1.27493        3.40098       -2.38081
  H      -1.27416        1.64558       -2.05667
  C      -3.52237       -2.65848        4.13048
  C      -3.77628       -1.86408        2.89003
  C      -4.58238       -3.27013        4.81930
  H      -5.59196       -3.18567        4.40930
  C      -4.36755       -3.95559        6.01635
  H      -5.20770       -4.41815        6.53942
  C      -3.07314       -4.03731        6.54142
  H      -2.89150       -4.56874        7.47910
  C      -2.00461       -3.45137        5.86219
  H      -0.98333       -3.51379        6.24376
  C      -2.21545       -2.76508        4.65845
  C      -4.01729       -4.16737       -2.67186
  C      -5.09690       -4.44578       -3.52979
  H      -5.90538       -3.71459       -3.60610
  C      -5.16019       -5.63575       -4.25512
  H      -6.01517       -5.83441       -4.90546
  C      -4.12588       -6.57101       -4.13747
  H      -4.16190       -7.50702       -4.70066
  C      -3.03453       -6.30427       -3.31057
  H      -2.20581       -7.00898       -3.21479
  C      -2.96858       -5.11129       -2.57819
  C      -2.00463        3.45132       -5.86227
  H      -0.98336        3.51370       -6.24386
  C      -3.07315        4.03730       -6.54148
  H      -2.89150        4.56873       -7.47917
  C      -4.36755        3.95563       -6.01639
  H      -5.20769        4.41824       -6.53945
  C      -4.58240        3.27018       -4.81934
  H      -5.59197        3.18576       -4.40932
  C      -3.52240        2.65848       -4.13054
  C      -2.21548        2.76504       -4.65854
  C      -3.03465        6.30425        3.31060
  H      -2.20593        7.00896        3.21488
  C      -4.12606        6.57099        4.13743
  H      -4.16212        7.50699        4.70062
  C      -5.16038        5.63572        4.25499
  H      -6.01540        5.83437        4.90528
  C      -5.09703        4.44576        3.52966
  H      -5.90552        3.71457        3.60591
  C      -4.01736        4.16736        2.67180
  C      -2.96865        5.11128        2.57821
  C      -3.97597       -2.56922        1.68504
  N      -4.00768       -2.00340        0.43634
  C      -4.09621       -3.04079       -0.45966
  C      -4.16830       -4.29854        0.24891
  C      -4.07377       -4.00739        1.58006
  C      -4.01792       -2.91362       -1.86321
  C      -3.88628       -1.68811       -2.55463
  N      -3.91509       -0.43885       -1.98536
  C      -3.74206        0.45991       -3.01036
  C      -3.56408       -0.24274       -4.25965
  C      -3.65758       -1.57584       -3.97823
  C      -3.77632        1.86408       -2.89009
  C      -3.97600        2.56922       -1.68510
  C      -4.07375        4.00739       -1.58012
  C      -4.16827        4.29853       -0.24897
  C      -4.09623        3.04078        0.45960
  N      -4.00775        2.00338       -0.43641
  C      -4.01794        2.91361        1.86315
  C      -3.74201       -0.45991        3.01029
  N      -3.91503        0.43885        1.98529
  C      -3.88627        1.68810        2.55456
  C      -3.65760        1.57583        3.97818
  C      -3.56406        0.24274        4.25959
  H      -4.26006       -5.27844       -0.21168
  H      -4.06624       -4.70189        2.41628
  H      -3.39493        0.22501       -5.22630
  H      -3.56969       -2.40877       -4.67073
  H      -4.06619        4.70189       -2.41633
  H      -4.25999        5.27844        0.21163
  H      -3.56975        2.40876        4.67068
  H      -3.39491       -0.22501        5.22624
  H      -6.57167        1.00264       -1.81274
  N      -6.50756        0.00008        0.00018
  C      -7.17885       -0.56123        1.01708
  H      -6.57152       -1.00249        1.81310
  C      -8.57160       -0.58148        1.05635
  H      -9.08677       -1.04674        1.89884
  C      -9.27953       -0.00002        0.00024
  H     -10.37251       -0.00006        0.00026
  C      -8.57168        0.58149       -1.05590
  H      -9.08692        1.04671       -1.89838
  C      -7.17893        0.56134       -1.01669
     176
[CoC(Py)OUT]+ - Singlet
  Co     -4.09320        0.00009       -0.00003
  C       7.15717        0.80739       -0.02033
  C       7.15661       -0.80839        0.02059
  N       6.46338        1.15227        1.21324
  N       6.36524        1.07832       -1.21272
  N       6.46252       -1.15280       -1.21293
  N       6.36451       -1.07879        1.21300
  C       5.88080        0.05755        1.81996
  C       5.88066       -0.05769       -1.81962
  O       5.09423        0.09236        2.75222
  O       5.09401       -0.09196       -2.75183
  C       5.76867       -2.38063        1.47892
  C       5.91247       -2.48627       -1.44203
  C       5.91411        2.48607        1.44231
  C       5.77028        2.38059       -1.47860
  H       5.54568       -2.42645        2.55284
  H       6.52851       -3.14777        1.26415
  H       6.66409       -3.21491       -1.10282
  H       5.79297       -2.61533       -2.52580
  H       6.66612        3.21428        1.10305
  H       5.79471        2.61523        2.52608
  H       5.54737        2.42664       -2.55252
  H       6.53061        3.14721       -1.26373
  C       9.13360       -1.71347        1.33843
  H       8.58525       -1.49084        2.25534
  C      10.42242       -2.24989        1.40878
  H      10.87509       -2.44488        2.38450
  C      11.13025       -2.53407        0.23686
  H      12.13867       -2.95261        0.29125
  C      10.53952       -2.28084       -1.00536
  H      11.08452       -2.50030       -1.92719
  C       9.25081       -1.74509       -1.07435
  H       8.79283       -1.54652       -2.04474
  C       8.53655       -1.45520        0.09675
  C       9.13442        1.71165       -1.33832
  H       8.58570        1.48966       -2.25517
  C      10.42352        2.24736       -1.40883
  H      10.87605        2.44242       -2.38460
  C      11.13181        2.53078       -0.23700
  H      12.14043        2.94879       -0.29151
  C      10.54125        2.27748        1.00528
  H      11.08660        2.49634        1.92705
  C       9.25225        1.74243        1.07444
  H       8.79441        1.54380        2.04488
  C       8.53753        1.45333       -0.09658
  C       4.58373       -2.69046       -0.73816
  C       3.40205       -2.84865       -1.47292
  H       3.42426       -2.88619       -2.56417
  C       2.16077       -2.92423       -0.84401
  O       1.02325       -3.00935       -1.59935
  C       2.08413       -2.81514        0.56332
  O       0.83549       -2.83619        1.09617
  C       3.26332       -2.67449        1.30349
  H       3.22033       -2.56893        2.38751
  C       4.50958       -2.61853        0.66502
  C       4.51131        2.61907       -0.66471
  C       3.26508        2.67533       -1.30320
  H       3.22211        2.56987       -2.38723
  C       2.08590        2.81600       -0.56304
  O       0.83730        2.83717       -1.09599
  C       2.16253        2.92488        0.84431
  O       1.02502        3.00987        1.59967
  C       3.40379        2.84914        1.47322
  H       3.42599        2.88651        2.56447
  C       4.58545        2.69086        0.73847
  C       0.65514       -2.61527        2.48503
  C      -0.84614       -2.54629        2.69277
  O      -1.07286       -2.27817        4.07471
  C       0.24272       -4.19727       -1.48875
  C      -1.20119       -3.79737       -1.72658
  O      -1.99196       -4.98438       -1.63686
  C       0.24449        4.19781        1.48934
  C      -1.19950        3.79777        1.72647
  O      -1.99024        4.98482        1.63710
  C       0.65715        2.61573       -2.48480
  C      -0.84407        2.54634       -2.69270
  O      -1.07057        2.27804       -4.07465
  H       1.12213       -1.66588        2.80210
  H       1.09327       -3.43567        3.08151
  H      -1.31527       -3.49838        2.39420
  H      -1.25734       -1.74647        2.05589
  H       0.33823       -4.65613       -0.49237
  H       0.56844       -4.93567       -2.24405
  H      -1.30707       -3.32724       -2.71772
  H      -1.50113       -3.06283       -0.96194
  H       0.34035        4.65714        0.49321
  H       0.56992        4.93588        2.24509
  H      -1.30576        3.32709        2.71731
  H      -1.49916        3.06365        0.96133
  H       1.12441        1.66635       -2.80149
  H       1.09515        3.43604       -3.08151
  H      -1.31343        3.49836       -2.39428
  H      -1.25513        1.74648       -2.05580
  C      -3.49688       -2.57017        4.16738
  C      -3.71480       -1.79500        2.90798
  C      -4.58856       -3.07629        4.89180
  H      -5.59513       -2.92969        4.49180
  C      -4.40918       -3.73968        6.10683
  H      -5.27423       -4.12018        6.65493
  C      -3.11681       -3.90229        6.61834
  H      -2.96137       -4.41536        7.57084
  C      -2.01837       -3.41977        5.90699
  H      -0.99899       -3.54395        6.27845
  C      -2.19568       -2.75886        4.68319
  C      -4.10791       -4.19993       -2.57213
  C      -5.19055       -4.48536       -3.42128
  H      -5.98879       -3.74490       -3.51665
  C      -5.26892       -5.69227       -4.11798
  H      -6.12502       -5.89589       -4.76540
  C      -4.24798       -6.63836       -3.97391
  H      -4.29665       -7.58830       -4.51239
  C      -3.15393       -6.36606       -3.15223
  H      -2.33662       -7.08090       -3.03531
  C      -3.07134       -5.15387       -2.45305
  C      -2.01619        3.41900       -5.90726
  H      -0.99681        3.54319       -6.27873
  C      -3.11466        3.90119       -6.61877
  H      -2.95926        4.41402       -7.57141
  C      -4.40702        3.73858       -6.10724
  H      -5.27210        4.11883       -6.65546
  C      -4.58635        3.07549       -4.89204
  H      -5.59291        2.92888       -4.49202
  C      -3.49462        2.56970       -4.16745
  C      -2.19344        2.75841       -4.68327
  C      -3.15243        6.36616        3.15259
  H      -2.33523        7.08114        3.03572
  C      -4.24649        6.63818        3.97434
  H      -4.29531        7.58806        4.51292
  C      -5.26726        5.69190        4.11836
  H      -6.12336        5.89529        4.76584
  C      -5.18870        4.48507        3.42152
  H      -5.98680        3.74447        3.51685
  C      -4.10604        4.19992        2.57227
  C      -3.06965        5.15406        2.45328
  C      -3.99490       -2.48059        1.72466
  N      -4.01378       -1.92364        0.46206
  C      -4.19752       -2.98505       -0.40479
  C      -4.35066       -4.21314        0.33228
  C      -4.20515       -3.90383        1.65053
  C      -4.07744       -2.92628       -1.79387
  C      -3.83407       -1.72782       -2.46781
  N      -3.82525       -0.46599       -1.90435
  C      -3.61081        0.40408       -2.95937
  C      -3.39206       -0.33050       -4.17855
  C      -3.54092       -1.64997       -3.87642
  C      -3.71263        1.79475       -2.90791
  C      -3.99219        2.48059       -1.72462
  C      -4.20190        3.90391       -1.65060
  C      -4.34751        4.21335       -0.33238
  C      -4.19495        2.98524        0.40477
  N      -4.01131        1.92375       -0.46201
  C      -4.07555        2.92636        1.79390
  C      -3.61187       -0.40440        2.95945
  N      -3.82543        0.46586        1.90442
  C      -3.83320        1.72770        2.46787
  C      -3.54024        1.64960        3.87650
  C      -3.39256        0.32999        4.17864
  H      -4.51518       -5.19014       -0.11411
  H      -4.22452       -4.57433        2.50570
  H      -3.17071        0.11933       -5.14287
  H      -3.45849       -2.50492       -4.54210
  H      -4.22093        4.57435       -2.50582
  H      -4.51179        5.19043        0.11392
  H      -3.45710        2.50447        4.54219
  H      -3.17168       -0.12003        5.14298
  H      -6.08408        0.72163       -1.95433
  N      -5.99672        0.00160       -0.00067
  C      -6.67177       -0.40023        1.09280
  H      -6.08611       -0.71792        1.95299
  C      -8.06243       -0.40973        1.12632
  H      -8.56978       -0.74235        2.03342
  C      -8.77377        0.00364       -0.00140
  H      -9.86635        0.00438       -0.00170
  C      -8.06122        0.41607       -1.12871
  H      -8.56761        0.74951       -2.03605
  C      -6.67059        0.40452       -1.09448
     176
[CoC(Py)OUT]+ - Triplet
  Co     -4.09570        0.00001       -0.00001
  C       7.17191        0.80816       -0.01305
  C       7.17189       -0.80822        0.01305
  N       6.47425        1.14141        1.22179
  N       6.38357        1.08990       -1.20521
  N       6.47422       -1.14146       -1.22179
  N       6.38354       -1.08994        1.20521
  C       5.89556        0.04040        1.82016
  C       5.89556       -0.04043       -1.82016
  O       5.10847        0.06545        2.75235
  O       5.10847       -0.06545       -2.75235
  C       5.78822       -2.39443        1.45913
  C       5.92172       -2.47196       -1.46247
  C       5.92180        2.47193        1.46247
  C       5.78829        2.39440       -1.45913
  H       5.56935       -2.45243        2.53332
  H       6.54673       -3.15940        1.23271
  H       6.67322       -3.20502       -1.13266
  H       5.79899       -2.58990       -2.54713
  H       6.67332        3.20497        1.13266
  H       5.79907        2.58988        2.54713
  H       5.56942        2.45242       -2.53332
  H       6.54682        3.15936       -1.23271
  C       9.15345       -1.72329        1.31687
  H       8.60856       -1.50687        2.23732
  C      10.44211       -2.26110        1.37869
  H      10.89821       -2.46336        2.35133
  C      11.14542       -2.53759        0.20219
  H      12.15367       -2.95733        0.24989
  C      10.55036       -2.27510       -1.03601
  H      11.09178       -2.48849       -1.96137
  C       9.26182       -1.73781       -1.09648
  H       8.80050       -1.53199       -2.06378
  C       8.55203       -1.45579        0.07924
  C       9.15359        1.72303       -1.31685
  H       8.60877        1.50649       -2.23731
  C      10.44226        2.26081       -1.37865
  H      10.89843        2.46293       -2.35128
  C      11.14549        2.53744       -0.20213
  H      12.15375        2.95717       -0.24981
  C      10.55033        2.27513        1.03606
  H      11.09168        2.48863        1.96143
  C       9.26178        1.73786        1.09650
  H       8.80038        1.53218        2.06379
  C       8.55207        1.45570       -0.07923
  C       4.59457       -2.68053       -0.75666
  C       3.40956       -2.82879       -1.48848
  H       3.42785       -2.85747       -2.58009
  C       2.17025       -2.90554       -0.85551
  O       1.02877       -2.98246       -1.60627
  C       2.09961       -2.80685        0.55288
  O       0.85324       -2.82553        1.09090
  C       3.28192       -2.67785        1.28985
  H       3.24351       -2.58172        2.37483
  C       4.52588       -2.62148        0.64738
  C       4.52595        2.62149       -0.64738
  C       3.28200        2.67788       -1.28984
  H       3.24358        2.58175       -2.37483
  C       2.09969        2.80689       -0.55287
  O       0.85332        2.82558       -1.09090
  C       2.17034        2.90558        0.85551
  O       1.02886        2.98251        1.60629
  C       3.40965        2.82881        1.48848
  H       3.42793        2.85750        2.58010
  C       4.59465        2.68054        0.75666
  C       0.68055       -2.60992        2.48164
  C      -0.81942       -2.53684        2.69553
  O      -1.04130       -2.27189        4.07841
  C       0.24761       -4.17042       -1.49900
  C      -1.19698       -3.77282       -1.73793
  O      -1.98504       -4.96077       -1.63765
  C       0.24770        4.17046        1.49902
  C      -1.19690        3.77285        1.73788
  O      -1.98496        4.96080        1.63762
  C       0.68063        2.60993       -2.48163
  C      -0.81934        2.53684       -2.69552
  O      -1.04121        2.27186       -4.07840
  H       1.15260       -1.66356        2.80036
  H       1.11831       -3.43442        3.07265
  H      -1.29191       -3.48676        2.39552
  H      -1.23035       -1.73423        2.06200
  H       0.34118       -4.63046       -0.50298
  H       0.57491       -4.90807       -2.25436
  H      -1.30601       -3.30931       -2.73192
  H      -1.49710       -3.03362       -0.97759
  H       0.34131        4.63054        0.50301
  H       0.57497        4.90810        2.25440
  H      -1.30596        3.30931        2.73186
  H      -1.49699        3.03369        0.97751
  H       1.15269        1.66356       -2.80031
  H       1.11838        3.43441       -3.07266
  H      -1.29183        3.48676       -2.39552
  H      -1.23027        1.73423       -2.06198
  C      -3.46378       -2.57628        4.17695
  C      -3.69357       -1.80032        2.91983
  C      -4.55074       -3.08782        4.90512
  H      -5.55910       -2.94564        4.50804
  C      -4.36456       -3.75036        6.11955
  H      -5.22608       -4.13546        6.67000
  C      -3.06997       -3.90572        6.62776
  H      -2.90921       -4.41770        7.57997
  C      -1.97617       -3.41717        5.91349
  H      -0.95516       -3.53554        6.28238
  C      -2.16045       -2.75796        4.68971
  C      -4.11055       -4.19964       -2.56969
  C      -5.19183       -4.49699       -3.41648
  H      -5.99883       -3.76576       -3.50918
  C      -5.25749       -5.70410       -4.11438
  H      -6.11270       -5.91706       -4.75998
  C      -4.22535       -6.63839       -3.97370
  H      -4.26426       -7.58826       -4.51309
  C      -3.13278       -6.35439       -3.15379
  H      -2.30727       -7.06011       -3.03896
  C      -3.06306       -5.14203       -2.45382
  C      -1.97606        3.41715       -5.91350
  H      -0.95504        3.53550       -6.28237
  C      -3.06984        3.90569       -6.62778
  H      -2.90907        4.41767       -7.57999
  C      -4.36444        3.75034       -6.11958
  H      -5.22595        4.13544       -6.67005
  C      -4.55064        3.08780       -4.90515
  H      -5.55900        2.94563       -4.50808
  C      -3.46369        2.57627       -4.17697
  C      -2.16036        2.75795       -4.68972
  C      -3.13270        6.35441        3.15378
  H      -2.30720        7.06014        3.03894
  C      -4.22526        6.63839        3.97371
  H      -4.26417        7.58826        4.51310
  C      -5.25739        5.70408        4.11440
  H      -6.11259        5.91703        4.76001
  C      -5.19172        4.49698        3.41649
  H      -5.99871        3.76574        3.50920
  C      -4.11045        4.19965        2.56969
  C      -3.06298        5.14205        2.45381
  C      -3.96840       -2.48130        1.73360
  N      -4.01021       -1.92295        0.46844
  C      -4.19369       -2.97970       -0.40342
  C      -4.33041       -4.20791        0.33427
  C      -4.16921       -3.90235        1.65328
  C      -4.08978       -2.92373       -1.79490
  C      -3.85758       -1.72585       -2.47424
  N      -3.85768       -0.46030       -1.92222
  C      -3.61529        0.40844       -2.97346
  C      -3.39535       -0.33122       -4.18574
  C      -3.55636       -1.65090       -3.88014
  C      -3.69349        1.80032       -2.91984
  C      -3.96829        2.48131       -1.73361
  C      -4.16908        3.90236       -1.65330
  C      -4.33028        4.20793       -0.33428
  C      -4.19357        2.97972        0.40341
  N      -4.01011        1.92296       -0.46845
  C      -4.08968        2.92374        1.79489
  C      -3.61530       -0.40844        2.97345
  N      -3.85766        0.46030        1.92220
  C      -3.85751        1.72585        2.47423
  C      -3.55628        1.65089        3.88012
  C      -3.39532        0.33121        4.18572
  H      -4.49819       -5.18434       -0.11232
  H      -4.17699       -4.57656        2.50574
  H      -3.16452        0.11265       -5.15065
  H      -3.47550       -2.50757       -4.54393
  H      -4.17685        4.57657       -2.50575
  H      -4.49805        5.18436        0.11230
  H      -3.47538        2.50756        4.54391
  H      -3.16450       -0.11267        5.15064
  H      -6.30065        0.71003       -1.94871
  N      -6.22054        0.00006        0.00000
  C      -6.89650       -0.39726        1.08965
  H      -6.30065       -0.70991        1.94871
  C      -8.28883       -0.41019        1.13119
  H      -8.80108       -0.73878        2.03735
  C      -8.99900        0.00013        0.00002
  H     -10.09189        0.00015        0.00003
  C      -8.28882        0.41041       -1.13115
  H      -8.80108        0.73902       -2.03731
  C      -6.89649        0.39741       -1.08963
     166
[CoC(Cl)IN] - Quintet
  Co      3.87748        0.00001        0.00001
  C      -6.76318        0.80537        0.05630
  C      -6.76315       -0.80542       -0.05631
  N      -6.09887        1.20607       -1.17511
  N      -5.94715        1.02142        1.24340
  N      -6.09884       -1.20610        1.17509
  N      -5.94711       -1.02146       -1.24341
  C      -5.49659        0.14207       -1.82129
  C      -5.49660       -0.14208        1.82129
  O      -4.72369        0.22452       -2.76131
  O      -4.72370       -0.22451        2.76131
  C      -5.34890       -2.30941       -1.56580
  C      -5.55730       -2.55220        1.34713
  C      -5.55738        2.55218       -1.34714
  C      -5.34898        2.30940        1.56579
  H      -5.10113       -2.29537       -2.63523
  H      -6.11665       -3.08424       -1.41218
  H      -6.30691       -3.25833        0.95924
  H      -5.45846       -2.73631        2.42501
  H      -6.30700        3.25828       -0.95925
  H      -5.45854        2.73630       -2.42502
  H      -5.10121        2.29536        2.63522
  H      -6.11675        3.08420        1.41216
  C      -8.70609       -1.65244       -1.46081
  H      -8.13081       -1.40041       -2.35327
  C      -9.99552       -2.17732       -1.58708
  H     -10.42092       -2.33416       -2.58177
  C     -10.73814       -2.49865       -0.44678
  H     -11.74701       -2.90818       -0.54462
  C     -10.18124       -2.29472        0.82002
  H     -10.75350       -2.54337        1.71763
  C      -8.89172       -1.77131        0.94479
  H      -8.45987       -1.61096        1.93397
  C      -8.14288       -1.44350       -0.19429
  C      -8.70614        1.65234        1.46079
  H      -8.13084        1.40036        2.35325
  C      -9.99558        2.17719        1.58705
  H     -10.42098        2.33403        2.58175
  C     -10.73822        2.49847        0.44676
  H     -11.74711        2.90796        0.54460
  C     -10.18132        2.29453       -0.82005
  H     -10.75360        2.54315       -1.71766
  C      -8.89178        1.77116       -0.94481
  H      -8.45993        1.61081       -1.93399
  C      -8.14293        1.44340        0.19427
  C      -4.21708       -2.73067        0.65945
  C      -3.05267       -2.92377        1.41145
  H      -3.09701       -2.99489        2.50025
  C      -1.79695       -2.98853        0.81045
  O      -0.69093       -3.09061        1.60422
  C      -1.68696       -2.84319       -0.59299
  O      -0.43321       -2.88855       -1.10607
  C      -2.85046       -2.65250       -1.34935
  H      -2.78089       -2.50750       -2.42773
  C      -4.11049       -2.59995       -0.73718
  C      -4.11057        2.59996        0.73717
  C      -2.85054        2.65253        1.34934
  H      -2.78097        2.50752        2.42773
  C      -1.68704        2.84324        0.59299
  O      -0.43329        2.88861        1.10607
  C      -1.79704        2.98859       -0.81045
  O      -0.69102        3.09068       -1.60422
  C      -3.05275        2.92381       -1.41146
  H      -3.09710        2.99494       -2.50025
  C      -4.21716        2.73069       -0.65945
  C      -0.20934       -2.57328       -2.47032
  C       1.29648       -2.60125       -2.66137
  O       1.55125       -2.33835       -4.04337
  C       0.13837       -4.23919        1.47019
  C       1.54467       -3.81028        1.84230
  O       2.36992       -4.97291        1.73494
  C       0.13828        4.23925       -1.47018
  C       1.54458        3.81034       -1.84230
  O       2.36985        4.97295       -1.73493
  C      -0.20942        2.57330        2.47031
  C       1.29640        2.60128        2.66137
  O       1.55117        2.33834        4.04336
  H      -0.60487       -1.57110       -2.71309
  H      -0.69217       -3.31179       -3.13614
  H       1.69368       -3.58893       -2.37303
  H       1.75262       -1.83810       -2.01486
  H       0.13485       -4.62994        0.44126
  H      -0.21184       -5.04011        2.14778
  H       1.56380       -3.41070        2.86997
  H       1.87320       -3.01221        1.15799
  H       0.13478        4.62999       -0.44124
  H      -0.21192        5.04019       -2.14776
  H       1.56370        3.41076       -2.86998
  H       1.87311        3.01225       -1.15800
  H      -0.60495        1.57112        2.71305
  H      -0.69225        3.31179        3.13615
  H       1.69359        3.58897        2.37305
  H       1.75254        1.83814        2.01484
  C       3.97244       -2.67331       -4.12463
  C       4.20264       -1.86392       -2.88769
  C       5.05460       -3.21888       -4.83388
  H       6.06319       -3.07435       -4.43848
  C       4.86377       -3.91606       -6.02874
  H       5.72267       -4.32692       -6.56479
  C       3.56894       -4.07340       -6.53496
  H       3.40429       -4.61280       -7.47143
  C       2.47932       -3.55062       -5.83813
  H       1.45761       -3.66874       -6.20560
  C       2.66667       -2.85461       -4.63480
  C       4.47308       -4.16008        2.67013
  C       5.55314       -4.43105        3.52897
  H       6.34885       -3.68711        3.61542
  C       5.63422       -5.62695        4.24406
  H       6.48982       -5.81593        4.89673
  C       4.61861       -6.58014        4.11096
  H       4.66916       -7.52179        4.66385
  C       3.52830       -6.32427        3.27901
  H       2.71440       -7.04391        3.16743
  C       3.44440       -5.12364        2.56011
  C       2.47921        3.55061        5.83813
  H       1.45750        3.66872        6.20560
  C       3.56883        4.07339        6.53497
  H       3.40416        4.61278        7.47145
  C       4.86366        3.91608        6.02876
  H       5.72255        4.32694        6.56482
  C       5.05451        3.21891        4.83390
  H       6.06310        3.07439        4.43850
  C       3.97235        2.67333        4.12464
  C       2.66658        2.85461        4.63481
  C       3.52824        6.32430       -3.27900
  H       2.71434        7.04395       -3.16743
  C       4.61855        6.58017       -4.11095
  H       4.66910        7.52182       -4.66385
  C       5.63415        5.62697       -4.24405
  H       6.48975        5.81595       -4.89673
  C       5.55307        4.43108       -3.52897
  H       6.34877        3.68713       -3.61542
  C       4.47300        4.16011       -2.67013
  C       3.44433        5.12367       -2.56010
  C       4.41605       -2.54614       -1.67652
  N       4.41835       -1.97357       -0.42693
  C       4.54117       -3.00933        0.47048
  C       4.68060       -4.26226       -0.23777
  C       4.58379       -3.97731       -1.56829
  C       4.45218       -2.89821        1.87125
  C       4.30145       -1.68116        2.56288
  N       4.31823       -0.43365        1.98982
  C       4.15658        0.46573        3.01639
  C       4.00175       -0.23412        4.27117
  C       4.09777       -1.56673        3.99133
  C       4.20258        1.86394        2.88770
  C       4.41598        2.54617        1.67653
  C       4.58367        3.97735        1.56830
  C       4.68048        4.26229        0.23778
  C       4.54109        3.00936       -0.47047
  N       4.41830        1.97360        0.42694
  C       4.45211        2.89824       -1.87124
  C       4.15661       -0.46571       -3.01638
  N       4.31822        0.43367       -1.98981
  C       4.30141        1.68119       -2.56287
  C       4.09774        1.56674       -3.99132
  C       4.00176        0.23414       -4.27116
  H       4.82236       -5.23490        0.22556
  H       4.62662       -4.66978       -2.40521
  H       3.85091        0.23720        5.23938
  H       4.03270       -2.39942        4.68691
  H       4.62648        4.66982        2.40522
  H       4.82222        5.23494       -0.22555
  H       4.03266        2.39944       -4.68690
  H       3.85094       -0.23719       -5.23937
  Cl      1.61800       -0.00003       -0.00001
     166
[CoC(Cl)IN] - Singlet
  Co      4.23671        0.00000        0.00000
  C      -6.79319        0.80755        0.03469
  C      -6.79320       -0.80755       -0.03469
  N      -6.10376        1.17349       -1.19454
  N      -6.00172        1.05767        1.23175
  N      -6.10376       -1.17349        1.19453
  N      -6.00172       -1.05766       -1.23175
  C      -5.52315        0.08915       -1.82282
  C      -5.52315       -0.08914        1.82281
  O      -4.74422        0.14049       -2.76027
  O      -4.74421       -0.14049        2.76026
  C      -5.40305       -2.35396       -1.52129
  C      -5.54757       -2.50920        1.39615
  C      -5.54756        2.50920       -1.39615
  C      -5.40305        2.35397        1.52128
  H      -5.18096       -2.37924       -2.59613
  H      -6.16195       -3.12613       -1.32089
  H      -6.29679       -3.23378        1.04285
  H      -5.42800       -2.65948        2.47717
  H      -6.29678        3.23378       -1.04285
  H      -5.42800        2.65948       -2.47718
  H      -5.18096        2.37924        2.59612
  H      -6.16194        3.12613        1.32088
  C      -8.76771       -1.69044       -1.37207
  H      -8.21579       -1.45527       -2.28367
  C     -10.05714       -2.22375       -1.45469
  H     -10.50656       -2.40383       -2.43479
  C     -10.76938       -2.52413       -0.28949
  H     -11.77821       -2.94041       -0.35333
  C     -10.18211       -2.29051        0.95824
  H     -10.73029       -2.52292        1.87504
  C      -8.89263       -1.75824        1.03936
  H      -8.43698       -1.57549        2.01390
  C      -8.17417       -1.45152       -0.12484
  C      -8.76766        1.69053        1.37208
  H      -8.21570        1.45543        2.28367
  C     -10.05709        2.22383        1.45471
  H     -10.50647        2.40398        2.43482
  C     -10.76937        2.52414        0.28952
  H     -11.77820        2.94042        0.35338
  C     -10.18215        2.29044       -0.95822
  H     -10.73037        2.52279       -1.87500
  C      -8.89267        1.75817       -1.03935
  H      -8.43706        1.57536       -2.01390
  C      -8.17416        1.45153        0.12485
  C      -4.21783       -2.69271        0.68952
  C      -3.03503       -2.84532        1.42316
  H      -3.05640       -2.88843        2.51419
  C      -1.79195       -2.90470        0.79606
  O      -0.65984       -2.97805        1.55747
  C      -1.71489       -2.79210       -0.61231
  O      -0.46995       -2.82116       -1.14605
  C      -2.89575       -2.64723       -1.35042
  H      -2.85111       -2.53237       -2.43361
  C      -4.14297       -2.60258       -0.71241
  C      -4.14296        2.60259        0.71240
  C      -2.89575        2.64723        1.35041
  H      -2.85110        2.53237        2.43360
  C      -1.71488        2.79210        0.61229
  O      -0.46995        2.82116        1.14604
  C      -1.79194        2.90469       -0.79608
  O      -0.65984        2.97805       -1.55749
  C      -3.03503        2.84532       -1.42317
  H      -3.05639        2.88843       -2.51420
  C      -4.21782        2.69271       -0.68953
  C      -0.27198       -2.52596       -2.51896
  C       1.23281       -2.48539       -2.71553
  O       1.46983       -2.21477       -4.09854
  C       0.14221       -4.14888        1.43804
  C       1.56882       -3.75279        1.76718
  O       2.35846       -4.93756        1.62459
  C       0.14221        4.14887       -1.43805
  C       1.56883        3.75277       -1.76718
  O       2.35846        4.93755       -1.62459
  C      -0.27197        2.52596        2.51895
  C       1.23281        2.48538        2.71552
  O       1.46984        2.21477        4.09853
  H      -0.71588       -1.54907       -2.78086
  H      -0.72513       -3.30073       -3.16416
  H       1.67496       -3.45320       -2.42580
  H       1.65782       -1.70149       -2.07204
  H       0.10886       -4.56297        0.41847
  H      -0.21482       -4.92581        2.13963
  H       1.63421       -3.35902        2.79494
  H       1.89470       -2.96009        1.07525
  H       0.10886        4.56297       -0.41849
  H      -0.21480        4.92579       -2.13965
  H       1.63423        3.35900       -2.79494
  H       1.89470        2.96008       -1.07525
  H      -0.71588        1.54907        2.78086
  H      -0.72512        3.30073        3.16415
  H       1.67497        3.45320        2.42578
  H       1.65782        1.70148        2.07204
  C       3.89322       -2.54198       -4.18641
  C       4.13994       -1.77463       -2.92588
  C       4.97438       -3.06166       -4.91782
  H       5.98321       -2.93083       -4.51814
  C       4.78485       -3.71479       -6.13711
  H       5.64402       -4.10539       -6.68769
  C       3.48992       -3.85273       -6.64916
  H       3.32483       -4.35698       -7.60497
  C       2.40125       -3.35589       -5.93308
  H       1.37932       -3.46011       -6.30415
  C       2.58813       -2.70541       -4.70370
  C       4.50437       -4.22013        2.53852
  C       5.59117       -4.54725        3.36716
  H       6.41280       -3.83203        3.45515
  C       5.64438       -5.76150        4.05433
  H       6.50505       -5.99489        4.68571
  C       4.59359       -6.67564        3.92061
  H       4.62228       -7.63101        4.45114
  C       3.49655       -6.36349        3.11695
  H       2.65682       -7.05281        3.00491
  C       3.44028       -5.14356        2.42801
  C       2.40125        3.35590        5.93307
  H       1.37931        3.46011        6.30414
  C       3.48991        3.85273        6.64915
  H       3.32482        4.35699        7.60496
  C       4.78485        3.71479        6.13712
  H       5.64401        4.10539        6.68770
  C       4.97438        3.06166        4.91782
  H       5.98321        2.93083        4.51815
  C       3.89323        2.54198        4.18641
  C       2.58813        2.70541        4.70369
  C       3.49655        6.36348       -3.11695
  H       2.65682        7.05280       -3.00491
  C       4.59359        6.67563       -3.92061
  H       4.62228        7.63101       -4.45114
  C       5.64439        5.76150       -4.05433
  H       6.50506        5.99488       -4.68571
  C       5.59118        4.54725       -3.36715
  H       6.41282        3.83203       -3.45515
  C       4.50438        4.22012       -2.53851
  C       3.44029        5.14355       -2.42801
  C       4.39232       -2.46808       -1.74172
  N       4.45861       -1.91418       -0.47922
  C       4.58941       -2.98668        0.38198
  C       4.69700       -4.21803       -0.36065
  C       4.55304       -3.89884       -1.67583
  C       4.50020       -2.93656        1.77452
  C       4.31899       -1.74056        2.47183
  N       4.33672       -0.47515        1.92610
  C       4.10536        0.38190        2.98285
  C       3.92076       -0.35875        4.20556
  C       4.06443       -1.67547        3.89112
  C       4.13995        1.77463        2.92588
  C       4.39234        2.46807        1.74172
  C       4.55306        3.89884        1.67583
  C       4.69702        4.21802        0.36065
  C       4.58942        2.98667       -0.38197
  N       4.45862        1.91418        0.47923
  C       4.50021        2.93655       -1.77452
  C       4.10535       -0.38190       -2.98284
  N       4.33672        0.47515       -1.92609
  C       4.31900        1.74056       -2.47182
  C       4.06443        1.67547       -3.89111
  C       3.92077        0.35875       -4.20556
  H       4.84314       -5.20053        0.07974
  H       4.55621       -4.56457       -2.53493
  H       3.72492        0.08482        5.17844
  H       4.00191       -2.53501        4.55310
  H       4.55623        4.56457        2.53493
  H       4.84317        5.20053       -0.07973
  H       4.00192        2.53501       -4.55309
  H       3.72492       -0.08482       -5.17843
  Cl      2.03915        0.00001        0.00000
     166
[CoC(Cl)IN] - Triplet
  Co      4.13644        0.00014        0.00003
  C      -6.76891       -0.80722       -0.03391
  C      -6.76930        0.80640        0.03364
  N      -6.09553       -1.17322        1.20379
  N      -5.96179       -1.05684       -1.22013
  N      -6.09600        1.17272       -1.20401
  N      -5.96239        1.05640        1.21994
  C      -5.50138       -0.09009        1.82421
  C      -5.50128        0.08987       -1.82438
  O      -4.72729       -0.14386        2.76532
  O      -4.72715        0.14400       -2.76544
  C      -5.36630        2.35392        1.50597
  C      -5.55261        2.51287       -1.41336
  C      -5.55157       -2.51313        1.41321
  C      -5.36509       -2.35409       -1.50613
  H      -5.12610        2.37394        2.57703
  H      -6.13308        3.12314        1.32328
  H      -6.30466        3.23063       -1.05209
  H      -5.44682        2.66364       -2.49578
  H      -6.30330       -3.23120        1.05190
  H      -5.44580       -2.66384        2.49564
  H      -5.12479       -2.37398       -2.57717
  H      -6.13156       -3.12364       -1.32353
  C      -8.72404        1.69060        1.39871
  H      -8.15690        1.46084        2.30232
  C     -10.01374        2.22011        1.50009
  H     -10.44772        2.40283        2.48664
  C     -10.74580        2.51318        0.34541
  H     -11.75486        2.92641        0.42388
  C     -10.17808        2.27616       -0.91075
  H     -10.74191        2.50272       -1.81949
  C      -8.88835        1.74782       -1.01061
  H      -8.44796        1.56174       -1.99150
  C      -8.15000        1.44836        0.14300
  C      -8.72321       -1.69215       -1.39913
  H      -8.15619       -1.46197       -2.30270
  C     -10.01266       -2.22227       -1.50061
  H     -10.44654       -2.40506       -2.48718
  C     -10.74458       -2.51589       -0.34597
  H     -11.75344       -2.92960       -0.42451
  C     -10.17699       -2.27879        0.91023
  H     -10.74071       -2.50577        1.81893
  C      -8.88752       -1.74983        1.01018
  H      -8.44722       -1.56369        1.99110
  C      -8.14930       -1.44983       -0.14338
  C      -4.21696        2.71283       -0.72230
  C      -3.04694        2.89325       -1.46955
  H      -3.08309        2.94134       -2.55997
  C      -1.79626        2.97683       -0.85945
  O      -0.68162        3.07699       -1.64177
  C      -1.69833        2.85709        0.54700
  O      -0.44878        2.90871        1.06992
  C      -2.86730        2.68447        1.29855
  H      -2.80685        2.56483        2.38042
  C      -4.12208        2.61886        0.67809
  C      -4.12084       -2.61855       -0.67814
  C      -2.86600       -2.68385       -1.29852
  H      -2.80550       -2.56421       -2.38039
  C      -1.69704       -2.85626       -0.54690
  O      -0.44745       -2.90774       -1.06974
  C      -1.79504       -2.97604        0.85955
  O      -0.68045       -3.07627        1.64193
  C      -3.04577       -2.89269        1.46957
  H      -3.08199       -2.94089        2.55998
  C      -4.21580       -2.71255        0.72224
  C      -0.24192        2.59352        2.43673
  C       1.26103        2.58822        2.64582
  O       1.48252        2.30397        4.02990
  C       0.14586        4.22716       -1.49582
  C       1.58003        3.78585       -1.72103
  O       2.39452        4.95653       -1.59175
  C       0.14696       -4.22649        1.49600
  C       1.58120       -3.78531        1.72102
  O       2.39556       -4.95610        1.59182
  C      -0.24058       -2.59290       -2.43662
  C       1.26238       -2.58775       -2.64572
  O       1.48386       -2.30391       -4.02989
  H      -0.65873        1.59976        2.67841
  H      -0.71714        3.34268        3.09615
  H       1.68530        3.57017        2.37640
  H       1.70953        1.82091        1.99828
  H       0.05307        4.67438       -0.49464
  H      -0.14053        4.99035       -2.24317
  H       1.68821        3.33977       -2.72282
  H       1.85377        3.02124       -0.97696
  H       0.05403       -4.67380        0.49487
  H      -0.13940       -4.98959        2.24345
  H       1.68952       -3.33911        2.72275
  H       1.85499       -3.02085        0.97683
  H      -0.65733       -1.59918       -2.67858
  H      -0.71584       -3.34221       -3.09584
  H       1.68659       -3.56967       -2.37606
  H       1.71093       -1.82029       -1.99837
  C       3.90664        2.58636        4.15902
  C       4.14499        1.79929        2.91069
  C       4.98617        3.09371        4.90069
  H       5.99883        2.93564        4.52106
  C       4.78863        3.76920        6.10674
  H       5.64598        4.14985        6.66704
  C       3.48829        3.94216        6.59368
  H       3.31778        4.46415        7.53897
  C       2.40129        3.45719        5.86637
  H       1.37565        3.58795        6.21828
  C       2.59650        2.78428        4.65089
  C       4.49564        4.19981       -2.56975
  C       5.56347        4.50389       -3.43074
  H       6.36651        3.77130       -3.54408
  C       5.62192        5.71817       -4.11776
  H       6.46730        5.93390       -4.77551
  C       4.59666        6.65539       -3.94960
  H       4.63066        7.61116       -4.47914
  C       3.51780        6.36636       -3.11318
  H       2.69740        7.07391       -2.97470
  C       3.45544        5.14590       -2.42587
  C       2.40279       -3.45744       -5.86611
  H       1.37716       -3.58836       -6.21802
  C       3.48986       -3.94236       -6.59334
  H       3.31943       -4.46451       -7.53855
  C       4.79018       -3.76913       -6.10643
  H       5.64759       -4.14973       -6.66667
  C       4.98761       -3.09344       -4.90047
  H       6.00025       -2.93518       -4.52084
  C       3.90800       -2.58616       -4.15888
  C       2.59789       -2.78429       -4.65073
  C       3.51881       -6.36593        3.11331
  H       2.69842       -7.07351        2.97482
  C       4.59764       -6.65491        3.94978
  H       4.63164       -7.61066        4.47936
  C       5.62285       -5.71764        4.11798
  H       6.46820       -5.93333        4.77579
  C       5.56440       -4.50338        3.43094
  H       6.36738       -3.77074        3.54432
  C       4.49661       -4.19938        2.56986
  C       3.45646       -5.14550        2.42596
  C       4.45102        2.47252        1.72543
  N       4.48626        1.91312        0.46288
  C       4.63501        2.97360       -0.41179
  C       4.80006        4.20006        0.32246
  C       4.66532        3.89294        1.64459
  C       4.48405        2.91950       -1.80020
  C       4.24301        1.72373       -2.48081
  N       4.25084        0.46297       -1.92910
  C       4.03999       -0.40886       -2.97397
  C       3.83830        0.32290       -4.20040
  C       3.97469        1.64376       -3.89719
  C       4.14617       -1.79898       -2.91059
  C       4.45233       -2.47209       -1.72530
  C       4.66715       -3.89244       -1.64444
  C       4.80181       -4.19950       -0.32228
  C       4.63615       -2.97311        0.41194
  N       4.48716       -1.91269       -0.46274
  C       4.48489       -2.91907        1.80033
  C       4.03931        0.40913        2.97403
  N       4.25067       -0.46263        1.92918
  C       4.24328       -1.72339        2.48090
  C       3.97470       -1.64352        3.89724
  C       3.83779       -0.32272        4.20044
  H       4.96641        5.17633       -0.12497
  H       4.69741        4.56652        2.49704
  H       3.64790       -0.12992       -5.17017
  H       3.91032        2.49716       -4.56705
  H       4.69963       -4.56599       -2.49689
  H       4.96845       -5.17571        0.12517
  H       3.91056       -2.49695        4.56708
  H       3.64711        0.13002        5.17019
  Cl      1.82583       -0.00041       -0.00027
     166
[CoC(Cl)OUT] - Quintet
  Co      4.73562       -0.00001       -0.00001
  C      -6.93035       -0.80529       -0.07251
  C      -6.93033        0.80530        0.07251
  N      -6.25264       -1.22960        1.14494
  N      -6.12715       -0.99743       -1.27279
  N      -6.25263        1.22961       -1.14495
  N      -6.12713        0.99743        1.27278
  C      -5.66155       -0.17678        1.81647
  C      -5.66156        0.17678       -1.81648
  O      -4.88145       -0.27456        2.74938
  O      -4.88147        0.27455       -2.74940
  C      -5.51566        2.27415        1.61600
  C      -5.69290        2.57259       -1.28549
  C      -5.69293       -2.57259        1.28548
  C      -5.51569       -2.27415       -1.61601
  H      -5.28318        2.24803        2.68855
  H      -6.26871        3.06172        1.45792
  H      -6.43308        3.28109       -0.88487
  H      -5.58709        2.77843       -2.35871
  H      -6.43311       -3.28108        0.88486
  H      -5.58711       -2.77844        2.35869
  H      -5.28322       -2.24803       -2.68856
  H      -6.26875       -3.06172       -1.45793
  C      -8.88694        1.62915        1.47155
  H      -8.32292        1.35693        2.36523
  C     -10.17561        2.15683        1.59334
  H     -10.61209        2.29531        2.58595
  C     -10.90336        2.50469        0.45121
  H     -11.91163        2.91649        0.54564
  C     -10.33240        2.32446       -0.81288
  H     -10.89296        2.59405       -1.71181
  C      -9.04353        1.79825       -0.93325
  H      -8.60075        1.65718       -1.92054
  C      -8.30973        1.44389        0.20764
  C      -8.88708       -1.62891       -1.47151
  H      -8.32316       -1.35653       -2.36520
  C     -10.17577       -2.15658       -1.59326
  H     -10.61234       -2.29490       -2.58585
  C     -10.90340       -2.50463       -0.45112
  H     -11.91167       -2.91642       -0.54552
  C     -10.33231       -2.32460        0.81295
  H     -10.89279       -2.59435        1.71189
  C      -9.04344       -1.79841        0.93328
  H      -8.60056       -1.65751        1.92054
  C      -8.30975       -1.44386       -0.20762
  C      -4.35225        2.70757       -0.58863
  C      -3.17658        2.87579       -1.33043
  H      -3.21158        2.97761       -2.41710
  C      -1.92595        2.87773       -0.71710
  O      -0.79672        2.97707       -1.48193
  C      -1.83171        2.68633        0.68108
  O      -0.57629        2.65252        1.19220
  C      -3.00488        2.52942        1.42894
  H      -2.94970        2.35564        2.50379
  C      -4.26070        2.54463        0.80577
  C      -4.26073       -2.54464       -0.80578
  C      -3.00491       -2.52942       -1.42896
  H      -2.94974       -2.35564       -2.50382
  C      -1.83174       -2.68633       -0.68111
  O      -0.57632       -2.65251       -1.19223
  C      -1.92598       -2.87774        0.71707
  O      -0.79674       -2.97708        1.48190
  C      -3.17661       -2.87581        1.33041
  H      -3.21160       -2.97763        2.41707
  C      -4.35227       -2.70758        0.58861
  C      -0.37186        2.36487        2.56608
  C       1.13430        2.32374        2.75254
  O       1.38844        2.03386        4.12629
  C      -0.02135        4.16420       -1.34429
  C       1.40143        3.81033       -1.73064
  O       2.17111        5.00569       -1.59869
  C      -0.02137       -4.16420        1.34425
  C       1.40138       -3.81035        1.73071
  O       2.17107       -5.00571        1.59873
  C      -0.37190       -2.36487       -2.56611
  C       1.13427       -2.32374       -2.75257
  O       1.38841       -2.03387       -4.12632
  H      -0.81817        1.39195        2.83902
  H      -0.81700        3.14600        3.20865
  H       1.57022        3.29522        2.46819
  H       1.56174        1.55034        2.09460
  H      -0.03474        4.53892       -0.30837
  H      -0.41693        4.95723       -2.00569
  H       1.43762        3.43211       -2.76602
  H       1.76778        3.01712       -1.05994
  H      -0.03469       -4.53887        0.30831
  H      -0.41700       -4.95727        2.00558
  H       1.43751       -3.43220        2.76612
  H       1.76776       -3.01710        1.06008
  H      -0.81820       -1.39195       -2.83905
  H      -0.81704       -3.14600       -3.20868
  H       1.57018       -3.29523       -2.46821
  H       1.56170       -1.55034       -2.09463
  C       3.79129        2.47580        4.23174
  C       4.05549        1.73541        2.95889
  C       4.84589        3.04136        4.96616
  H       5.86050        2.95927        4.56844
  C       4.62048        3.67910        6.18802
  H       5.45851        4.10641        6.74383
  C       3.31900        3.75615        6.69576
  H       3.12840        4.24887        7.65282
  C       2.25526        3.21320        5.97433
  H       1.22854        3.26975        6.34244
  C       2.47845        2.57748        4.74473
  C       4.32639        4.27683       -2.49170
  C       5.42322        4.60415       -3.30846
  H       6.24216        3.88542       -3.39126
  C       5.49032        5.82230       -3.98652
  H       6.35925        6.05472       -4.60677
  C       4.44338        6.74157       -3.85764
  H       4.48249        7.70020       -4.38154
  C       3.33687        6.43004       -3.06726
  H       2.49919        7.12259       -2.95998
  C       3.26723        5.20655       -2.38599
  C       2.25525       -3.21319       -5.97436
  H       1.22853       -3.26973       -6.34248
  C       3.31899       -3.75614       -6.69579
  H       3.12841       -4.24885       -7.65284
  C       4.62047       -3.67909       -6.18803
  H       5.45851       -4.10641       -6.74383
  C       4.84587       -3.04137       -4.96616
  H       5.86047       -2.95928       -4.56843
  C       3.79126       -2.47581       -4.23175
  C       2.47842       -2.57748       -4.74475
  C       3.33685       -6.43005        3.06728
  H       2.49918       -7.12259        2.96002
  C       4.44338       -6.74158        3.85765
  H       4.48250       -7.70020        4.38155
  C       5.49032       -5.82231        3.98651
  H       6.35926       -6.05473        4.60674
  C       5.42321       -4.60416        3.30844
  H       6.24216       -3.88543        3.39123
  C       4.32637       -4.27685        2.49170
  C       3.26721       -5.20656        2.38601
  C       4.26030        2.48390        1.78822
  N       4.30025        1.97111        0.51522
  C       4.39405        3.04907       -0.33298
  C       4.45662        4.27530        0.43081
  C       4.35421        3.92618        1.74579
  C       4.32120        2.98795       -1.73570
  C       4.18634        1.79459       -2.46938
  N       4.20713        0.52184       -1.94983
  C       4.03191       -0.33194       -3.01370
  C       3.85457        0.42400       -4.23283
  C       3.95765        1.74215       -3.89719
  C       4.05545       -1.73542       -2.95889
  C       4.26026       -2.48391       -1.78822
  C       4.35415       -3.92620       -1.74580
  C       4.45656       -4.27531       -0.43082
  C       4.39401       -3.04908        0.33298
  N       4.30021       -1.97112       -0.51522
  C       4.32118       -2.98796        1.73570
  C       4.03194        0.33193        3.01370
  N       4.20714       -0.52185        1.94983
  C       4.18634       -1.79461        2.46938
  C       3.95767       -1.74216        3.89720
  C       3.85460       -0.42401        4.23283
  H       4.54853        5.27409        0.01257
  H       4.34263        4.58256        2.61235
  H       3.68188       -0.00378       -5.21728
  H       3.87793        2.60480       -4.55355
  H       4.34257       -4.58257       -2.61235
  H       4.54847       -5.27410       -0.01257
  H       3.87794       -2.60480        4.55355
  H       3.68192        0.00378        5.21729
  Cl      6.96482        0.00002        0.00003
     166
[CoC(Cl)OUT] - Singlet
  Co      4.34964       -0.00002       -0.00002
  C      -6.89389       -0.80716       -0.04323
  C      -6.89383        0.80729        0.04327
  N      -6.20587       -1.18658        1.18316
  N      -6.09936       -1.04382       -1.24110
  N      -6.20578        1.18667       -1.18313
  N      -6.09929        1.04390        1.24114
  C      -5.62186       -0.10935        1.82013
  C      -5.62184        0.10939       -1.82009
  O      -4.83926       -0.17107        2.75408
  O      -4.83923        0.17105       -2.75404
  C      -5.49701        2.33575        1.54120
  C      -5.65129        2.52506       -1.37300
  C      -5.65146       -2.52501        1.37304
  C      -5.49717       -2.33571       -1.54116
  H      -5.27119        2.35042        2.61542
  H      -6.25408        3.11197        1.35021
  H      -6.39868        3.24546       -1.00789
  H      -5.53657        2.68769       -2.45273
  H      -6.39889       -3.24536        1.00793
  H      -5.53675       -2.68765        2.45277
  H      -5.27135       -2.35041       -2.61538
  H      -6.25429       -3.11189       -1.35016
  C      -8.86326        1.68008        1.39420
  H      -8.30819        1.43850        2.30220
  C     -10.15260        2.21227        1.48510
  H     -10.59866        2.38520        2.46801
  C     -10.86906        2.52047        0.32458
  H     -11.87786        2.93573        0.39494
  C     -10.28619        2.29594       -0.92689
  H     -10.83783        2.53443       -1.84003
  C      -8.99677        1.76500       -1.01639
  H      -8.54466        1.58941       -1.99389
  C      -8.27413        1.45047        0.14316
  C      -8.86332       -1.67990       -1.39419
  H      -8.30820       -1.43843       -2.30218
  C     -10.15270       -2.21201       -1.48510
  H     -10.59873       -2.38497       -2.46802
  C     -10.86922       -2.52008       -0.32459
  H     -11.87805       -2.93528       -0.39497
  C     -10.28640       -2.29550        0.92689
  H     -10.83809       -2.53389        1.84002
  C      -8.99694       -1.76465        1.01640
  H      -8.54486       -1.58901        1.99391
  C      -8.27423       -1.45025       -0.14314
  C      -4.31820        2.69896       -0.66986
  C      -3.13766        2.86064       -1.40569
  H      -3.16341        2.92625       -2.49549
  C      -1.89276        2.90275       -0.78115
  O      -0.75783        2.99398       -1.53837
  C      -1.81076        2.75675        0.62316
  O      -0.56071        2.75138        1.14925
  C      -2.98904        2.61107        1.36463
  H      -2.94248        2.47641        2.44533
  C      -4.23867        2.58757        0.73033
  C      -4.23885       -2.58761       -0.73030
  C      -2.98921       -2.61116       -1.36459
  H      -2.94265       -2.47651       -2.44529
  C      -1.81094       -2.75688       -0.62312
  O      -0.56089       -2.75154       -1.14921
  C      -1.89295       -2.90286        0.78119
  O      -0.75803       -2.99411        1.53842
  C      -3.13785       -2.86071        1.40572
  H      -3.16361       -2.92631        2.49553
  C      -4.31838       -2.69899        0.66989
  C      -0.37269        2.49633        2.53182
  C       1.12984        2.42979        2.73408
  O       1.35910        2.15650        4.11447
  C       0.01829        4.18342       -1.41527
  C       1.45472        3.80946       -1.72687
  O       2.22845        5.00348       -1.60593
  C       0.01809       -4.18355        1.41532
  C       1.45454       -3.80955        1.72682
  O       2.22828       -5.00358        1.60593
  C      -0.37288       -2.49639       -2.53177
  C       1.12965       -2.42982       -2.73403
  O       1.35891       -2.15649       -4.11442
  H      -0.83728        1.53847        2.82635
  H      -0.81042        3.30113        3.14971
  H       1.59167        3.38626        2.43918
  H       1.54563        1.63662        2.09233
  H      -0.03738        4.60048       -0.39739
  H      -0.34573        4.94922       -2.12483
  H       1.53128        3.39157       -2.74430
  H       1.78782        3.04028       -1.01220
  H      -0.03764       -4.60065        0.39746
  H      -0.34587       -4.94932        2.12494
  H       1.53114       -3.39160        2.74421
  H       1.78759       -3.04043        1.01207
  H      -0.83747       -1.53852       -2.82623
  H      -0.81060       -3.30116       -3.14971
  H       1.59150       -3.38630       -2.43916
  H       1.54543       -1.63667       -2.09226
  C       3.78092        2.48606        4.22018
  C       4.01367        1.73689        2.94735
  C       4.85948        2.99751        4.95986
  H       5.86978        2.86781        4.56384
  C       4.66269        3.64179        6.18305
  H       5.51907        4.02669        6.74188
  C       3.36521        3.77900        6.68865
  H       3.19612        4.27691        7.64707
  C       2.27874        3.28895        5.96372
  H       1.25514        3.39176        6.33056
  C       2.47407        2.64745        4.73203
  C       4.38100        4.25182       -2.48876
  C       5.48713        4.56824       -3.29590
  H       6.29765        3.83952       -3.37497
  C       5.57302        5.78769       -3.97004
  H       6.44844        6.01207       -4.58412
  C       4.53624        6.71890       -3.84452
  H       4.59043        7.67892       -4.36459
  C       3.42071        6.41848       -3.06240
  H       2.59134        7.12139       -2.95769
  C       3.33168        5.19310       -2.38660
  C       2.27848       -3.28892       -5.96370
  H       1.25487       -3.39171       -6.33051
  C       3.36492       -3.77897       -6.68868
  H       3.19579       -4.27687       -7.64710
  C       4.66242       -3.64177       -6.18312
  H       5.51878       -4.02668       -6.74199
  C       4.85926       -2.99752       -4.95992
  H       5.86957       -2.86783       -4.56394
  C       3.78073       -2.48607       -4.22020
  C       2.47385       -2.64744       -4.73201
  C       3.42059       -6.41855        3.06236
  H       2.59124       -7.12148        2.95765
  C       4.53613       -6.71896        3.84448
  H       4.59033       -7.67897        4.36454
  C       5.57288       -5.78772        3.97001
  H       6.44830       -6.01208        4.58409
  C       5.48696       -4.56826        3.29588
  H       6.29746       -3.83953        3.37495
  C       4.38082       -4.25186        2.48874
  C       3.33152       -5.19317        2.38658
  C       4.25397        2.44922        1.77239
  N       4.25676        1.92063        0.50045
  C       4.43042        2.99832       -0.34360
  C       4.56804        4.21684        0.41545
  C       4.43849        3.87899        1.72765
  C       4.34526        2.96236       -1.73595
  C       4.15370        1.77391       -2.44350
  N       4.12860        0.50406       -1.90606
  C       3.95584       -0.34409       -2.98119
  C       3.79005        0.41034       -4.19885
  C       3.92380        1.72371       -3.86740
  C       4.01354       -1.73692       -2.94738
  C       4.25378       -2.44926       -1.77241
  C       4.43824       -3.87904       -1.72768
  C       4.56780       -4.21690       -0.41549
  C       4.43022       -2.99837        0.34357
  N       4.25659       -1.92068       -0.50047
  C       4.34509       -2.96241        1.73592
  C       3.95586        0.34407        2.98116
  N       4.12856       -0.50409        1.90603
  C       4.15359       -1.77395        2.44346
  C       3.92370       -1.72373        3.86737
  C       3.79004       -0.41036        4.19882
  H       4.72367        5.20365       -0.01219
  H       4.46449        4.53084        2.59698
  H       3.61381       -0.02340       -5.17985
  H       3.87076        2.59039       -4.52085
  H       4.46421       -4.53089       -2.59701
  H       4.72339       -5.20372        0.01215
  H       3.87060       -2.59041        4.52082
  H       3.61384        0.02340        5.17983
  Cl      6.54204       -0.00012       -0.00003
     166
[CoC(Cl)OUT] - Triplet
  Co     -4.43740        0.00000        0.00000
  C       6.89406       -0.80721        0.03428
  C       6.89406        0.80721       -0.03427
  N       6.21141       -1.17340       -1.19878
  N       6.09364       -1.05691        1.22550
  N       6.21140        1.17340        1.19878
  N       6.09363        1.05691       -1.22550
  C       5.62193       -0.09002       -1.82112
  C       5.62192        0.09001        1.82112
  O       4.84049       -0.14272       -2.75653
  O       4.84048        0.14271        2.75653
  C       5.49527        2.35334       -1.51240
  C       5.66365        2.51190        1.40535
  C       5.66368       -2.51190       -1.40535
  C       5.49528       -2.35335        1.51240
  H       5.26318        2.37659       -2.58513
  H       6.25709        3.12487       -1.32050
  H       6.41391        3.23252        1.04643
  H       5.55256        2.66298        2.48716
  H       6.41394       -3.23252       -1.04643
  H       5.55259       -2.66299       -2.48716
  H       5.26319       -2.37660        2.58513
  H       6.25710       -3.12487        1.32050
  C       8.85746        1.69352       -1.38514
  H       8.29782        1.46230       -2.29304
  C      10.14684        2.22554       -1.47661
  H      10.58822        2.40877       -2.45975
  C      10.86927        2.52045       -0.31634
  H      11.87808        2.93560       -0.38714
  C      10.29238        2.28274        0.93548
  H      10.84872        2.51075        1.84844
  C       9.00299        1.75188        1.02553
  H       8.55555        1.56560        2.00321
  C       8.27431        1.45074       -0.13379
  C       8.85747       -1.69350        1.38515
  H       8.29783       -1.46228        2.29305
  C      10.14686       -2.22550        1.47662
  H      10.58824       -2.40872        2.45977
  C      10.86929       -2.52041        0.31636
  H      11.87811       -2.93555        0.38716
  C      10.29240       -2.28271       -0.93547
  H      10.84874       -2.51071       -1.84842
  C       9.00300       -1.75186       -1.02552
  H       8.55557       -1.56559       -2.00320
  C       8.27432       -1.45072        0.13380
  C       4.32977        2.70348        0.70822
  C       3.15448        2.87253        1.45046
  H       3.18536        2.92608        2.54079
  C       1.90770        2.93860        0.83182
  O       0.77912        3.03375        1.59675
  C       1.81804        2.81019       -0.57363
  O       0.56529        2.82861       -1.09395
  C       2.99129        2.65617       -1.32149
  H       2.93859        2.53487       -2.40357
  C       4.24318        2.60799       -0.69275
  C       4.24320       -2.60801        0.69275
  C       2.99130       -2.65619        1.32148
  H       2.93860       -2.53489        2.40356
  C       1.81806       -2.81021        0.57361
  O       0.56531       -2.82863        1.09393
  C       1.90772       -2.93862       -0.83184
  O       0.77914       -3.03377       -1.59677
  C       3.15451       -2.87255       -1.45047
  H       3.18540       -2.92609       -2.54080
  C       4.32979       -2.70349       -0.70822
  C       0.36881        2.59600       -2.47891
  C      -1.13437        2.53567       -2.67856
  O      -1.36212        2.27192       -4.06131
  C      -0.00812        4.21654        1.47505
  C      -1.45174        3.81268        1.70669
  O      -2.24021        5.00061        1.62451
  C      -0.00811       -4.21654       -1.47507
  C      -1.45172       -3.81267       -1.70672
  O      -2.24021       -5.00058       -1.62451
  C       0.36883       -2.59604        2.47889
  C      -1.13436       -2.53572        2.67854
  O      -1.36211       -2.27196        4.06128
  H       0.82726        1.64083       -2.79098
  H       0.80786        3.40815       -3.08620
  H      -1.59669        3.49026       -2.37736
  H      -1.55078        1.73823       -2.04263
  H       0.09303        4.67225        0.47782
  H       0.30969        4.95918        2.22980
  H      -1.55675        3.33651        2.69492
  H      -1.75196        3.08210        0.93874
  H       0.09303       -4.67224       -0.47784
  H       0.30970       -4.95919       -2.22981
  H      -1.55672       -3.33652       -2.69496
  H      -1.75193       -3.08206       -0.93878
  H       0.82726       -1.64086        2.79097
  H       0.80787       -3.40819        3.08617
  H      -1.59667       -3.49031        2.37735
  H      -1.55077       -1.73828        2.04260
  C      -3.78615        2.57086       -4.16829
  C      -4.01302        1.79202       -2.91290
  C      -4.86971        3.08560       -4.89876
  H      -5.87924        2.93349       -4.50887
  C      -4.67825        3.76095       -6.10591
  H      -5.53838        4.14734       -6.65792
  C      -3.38161        3.92716       -6.60491
  H      -3.21700        4.44946       -7.55103
  C      -2.29040        3.43462       -5.88866
  H      -1.26728        3.55984       -6.24979
  C      -2.48077        2.76211       -4.67310
  C      -4.35125        4.20555        2.56367
  C      -5.43394        4.49160        3.41279
  H      -6.23024        3.74913        3.50721
  C      -5.51564        5.69919        4.10863
  H      -6.37282        5.89999        4.75570
  C      -4.49878        6.64911        3.96213
  H      -4.55049        7.60034        4.49837
  C      -3.40561        6.37858        3.13859
  H      -2.59115        7.09611        3.01730
  C      -3.32022        5.16451        2.44234
  C      -2.29039       -3.43464        5.88864
  H      -1.26727       -3.55988        6.24976
  C      -3.38160       -3.92718        6.60490
  H      -3.21699       -4.44948        7.55101
  C      -4.67824       -3.76095        6.10591
  H      -5.53837       -4.14734        6.65793
  C      -4.86970       -3.08559        4.89877
  H      -5.87924       -2.93347        4.50889
  C      -3.78615       -2.57086        4.16829
  C      -2.48076       -2.76213        4.67308
  C      -3.40559       -6.37856       -3.13859
  H      -2.59113       -7.09608       -3.01730
  C      -4.49877       -6.64912       -3.96212
  H      -4.55046       -7.60034       -4.49837
  C      -5.51564       -5.69921       -4.10862
  H      -6.37282       -5.90002       -4.75569
  C      -5.43396       -4.49162       -3.41278
  H      -6.23026       -3.74917       -3.50720
  C      -4.35126       -4.20555       -2.56366
  C      -3.32022       -5.16449       -2.44234
  C      -4.31157        2.47498       -1.73204
  N      -4.32696        1.92812       -0.46946
  C      -4.47962        2.98575        0.39979
  C      -4.63221        4.21630       -0.33854
  C      -4.50845        3.90284       -1.65768
  C      -4.32494        2.92945        1.78696
  C      -4.07323        1.73294        2.46394
  N      -4.07539        0.46911        1.91073
  C      -3.88668       -0.40234        2.96449
  C      -3.66418        0.33204        4.18240
  C      -3.78980        1.65500        3.87429
  C      -4.01302       -1.79202        2.91290
  C      -4.31159       -2.47497        1.73205
  C      -4.50847       -3.90284        1.65768
  C      -4.63224       -4.21630        0.33855
  C      -4.47964       -2.98574       -0.39979
  N      -4.32698       -1.92812        0.46946
  C      -4.32497       -2.92945       -1.78696
  C      -3.88669        0.40234       -2.96449
  N      -4.07541       -0.46911       -1.91072
  C      -4.07327       -1.73294       -2.46394
  C      -3.78985       -1.65500       -3.87429
  C      -3.66421       -0.33204       -4.18240
  H      -4.78119        5.19580        0.10797
  H      -4.53369        4.57239       -2.51347
  H      -3.46690       -0.11644        5.15275
  H      -3.70825        2.50935        4.54117
  H      -4.53371       -4.57238        2.51347
  H      -4.78122       -5.19579       -0.10796
  H      -3.70832       -2.50935       -4.54117
  H      -3.46694        0.11644       -5.15275
  Cl     -6.72309        0.00005        0.00006
     177
[MnC(Py)IN(Cl)OUT] - Quintet
  Mn     -4.30971        0.00003       -0.00006
  C       6.84816       -0.80417        0.05053
  C       6.84824        0.80395       -0.05037
  N       6.19029       -1.19720       -1.18666
  N       6.01294       -1.02767        1.22265
  N       6.19043        1.19705        1.18683
  N       6.01302        1.02754       -1.22247
  C       5.55821       -0.13234       -1.80379
  C       5.55827        0.13225        1.80399
  O       4.75825       -0.21175       -2.72193
  O       4.75836        0.21174        2.72217
  C       5.44951        2.32943       -1.54722
  C       5.69082        2.55524        1.38259
  C       5.69058       -2.55535       -1.38242
  C       5.44929       -2.32950        1.54739
  H       5.17979        2.31185       -2.61134
  H       6.24594        3.07994       -1.41861
  H       6.46600        3.24268        1.01138
  H       5.59410        2.72290        2.46338
  H       6.46572       -3.24285       -1.01121
  H       5.59383       -2.72300       -2.46320
  H       5.17957       -2.31189        2.61151
  H       6.24565       -3.08009        1.41878
  C       8.77700        1.64858       -1.47233
  H       8.19175        1.40062       -2.35953
  C      10.06745        2.16765       -1.61091
  H      10.48333        2.32463       -2.60955
  C      10.82339        2.48254       -0.47759
  H      11.83308        2.88751       -0.58504
  C      10.27930        2.27786        0.79466
  H      10.86250        2.52112        1.68663
  C       8.98883        1.76003        0.93194
  H       8.56753        1.59745        1.92532
  C       8.22671        1.43953       -0.20024
  C       8.77693       -1.64887        1.47245
  H       8.19174       -1.40080        2.35966
  C      10.06733       -2.16805        1.61099
  H      10.48326       -2.32499        2.60961
  C      10.82318       -2.48308        0.47764
  H      11.83285       -2.88813        0.58507
  C      10.27904       -2.27844       -0.79459
  H      10.86217       -2.52182       -1.68657
  C       8.98861       -1.76052       -0.93183
  H       8.56726       -1.59797       -1.92520
  C       8.22658       -1.43987        0.20037
  C       4.36182        2.80703        0.69540
  C       3.21882        3.09317        1.45067
  H       3.27445        3.16791        2.53879
  C       1.96716        3.24874        0.85681
  O       0.88144        3.40543        1.66744
  C       1.83859        3.09375       -0.54289
  O       0.58166        3.16790       -1.04911
  C       2.98347        2.82945       -1.30474
  H       2.89958        2.68766       -2.38212
  C       4.23999        2.68489       -0.70109
  C       4.23974       -2.68486        0.70127
  C       2.98321       -2.82931        1.30492
  H       2.89931       -2.68746        2.38230
  C       1.83833       -3.09357        0.54307
  O       0.58141       -3.16762        1.04930
  C       1.96689       -3.24867       -0.85662
  O       0.88115       -3.40530       -1.66723
  C       3.21855       -3.09318       -1.45048
  H       3.27419       -3.16795       -2.53861
  C       4.36156       -2.80705       -0.69522
  C       0.36592        2.88838       -2.42343
  C      -1.13592        2.86261       -2.62978
  O      -1.35280        2.42941       -3.97274
  C       0.01086        4.52001        1.48490
  C      -1.41458        4.01136        1.61214
  O      -2.27454        5.14900        1.54273
  C       0.01063       -4.51993       -1.48476
  C      -1.41480       -4.01136       -1.61239
  O      -2.27473       -5.14902       -1.54298
  C       0.36573       -2.88813        2.42364
  C      -1.13611       -2.86224        2.62998
  O      -1.35292       -2.42939        3.97306
  H       0.78500        1.90467       -2.69501
  H       0.83659        3.65633       -3.06341
  H      -1.57164        3.86125       -2.46084
  H      -1.58405        2.16571       -1.90645
  H       0.15512        4.99731        0.50456
  H       0.21386        5.27029        2.27009
  H      -1.53631        3.48173        2.57058
  H      -1.63375        3.30563        0.79639
  H       0.15467       -4.99707       -0.50430
  H       0.21385       -5.27034       -2.26978
  H      -1.53633       -3.48189       -2.57095
  H      -1.63416       -3.30549       -0.79681
  H       0.78494       -1.90448        2.69523
  H       0.83632       -3.65616        3.06358
  H      -1.57192       -3.86079        2.46076
  H      -1.58416       -2.16509        1.90685
  C      -3.78042        2.54846       -4.20091
  C      -3.99972        1.77249       -2.94051
  C      -4.86499        2.96544       -4.98832
  H      -5.87685        2.73591       -4.64493
  C      -4.66872        3.64720       -6.19192
  H      -5.52904        3.95898       -6.78913
  C      -3.36742        3.91713       -6.62859
  H      -3.19982        4.44532       -7.57094
  C      -2.27610        3.51800       -5.85526
  H      -1.24974        3.71967       -6.16982
  C      -2.47224        2.83932       -4.64471
  C      -4.31550        4.25166        2.54822
  C      -5.38537        4.49646        3.42863
  H      -6.14511        3.72024        3.54779
  C      -5.50405        5.70236        4.12107
  H      -6.35180        5.86618        4.79064
  C      -4.53817        6.69844        3.94092
  H      -4.61891        7.64975        4.47342
  C      -3.45949        6.47370        3.08542
  H      -2.68367        7.22775        2.93568
  C      -3.33670        5.26095        2.39238
  C      -2.27651       -3.51779        5.85552
  H      -1.25020       -3.71943        6.17024
  C      -3.36794       -3.91688        6.62870
  H      -3.20048       -4.44499        7.57112
  C      -4.66918       -3.64702        6.19180
  H      -5.52959       -3.95879        6.78889
  C      -4.86527       -2.96536        4.98811
  H      -5.87708       -2.73588        4.64454
  C      -3.78058       -2.54840        4.20085
  C      -2.47247       -2.83921        4.64488
  C      -3.45988       -6.47373       -3.08548
  H      -2.68408       -7.22780       -2.93575
  C      -4.53864       -6.69847       -3.94087
  H      -4.61946       -7.64980       -4.47330
  C      -5.50450       -5.70236       -4.12100
  H      -6.35230       -5.86619       -4.79049
  C      -5.38572       -4.49644       -3.42863
  H      -6.14544       -3.72019       -3.54776
  C      -4.31577       -4.25162       -2.54832
  C      -3.33699       -5.26094       -2.39251
  C      -4.22430        2.48630       -1.75510
  N      -4.20500        1.96902       -0.48255
  C      -4.36112        3.02712        0.38353
  C      -4.52504        4.24602       -0.37382
  C      -4.42220        3.91482       -1.69308
  C      -4.26537        2.96943        1.78306
  C      -4.09943        1.77062        2.49870
  N      -4.13042        0.50159        1.97150
  C      -3.94144       -0.37397        3.01495
  C      -3.73364        0.36810        4.23534
  C      -3.83809        1.69251        3.91840
  C      -3.99970       -1.77246        2.94040
  C      -4.22430       -2.48626        1.75498
  C      -4.42221       -3.91478        1.69297
  C      -4.52513       -4.24597        0.37371
  C      -4.36122       -3.02706       -0.38365
  N      -4.20503       -1.96897        0.48243
  C      -4.26556       -2.96938       -1.78318
  C      -3.94155        0.37401       -3.01507
  N      -4.13060       -0.50156       -1.97164
  C      -4.09964       -1.77058       -2.49884
  C      -3.83830       -1.69248       -3.91854
  C      -3.73376       -0.36807       -4.23546
  H      -4.68659        5.23126        0.05475
  H      -4.48137        4.57341       -2.55600
  H      -3.54399       -0.07565        5.20982
  H      -3.74272        2.54641        4.58411
  H      -4.48135       -4.57337        2.55588
  H      -4.68673       -5.23120       -0.05487
  H      -3.74296       -2.54637       -4.58425
  H      -3.54406        0.07569       -5.20993
  H      -1.62527       -0.67761       -1.95650
  N      -1.73177        0.00016       -0.00040
  C      -1.03965        0.37612        1.08521
  H      -1.62520        0.67798        1.95567
  C       0.35484        0.39009        1.13309
  H       0.86601        0.71843        2.03806
  C       1.06907       -0.00012       -0.00037
  H       2.16014       -0.00032       -0.00034
  C       0.35479       -0.39011       -1.13387
  H       0.86592       -0.71861       -2.03880
  C      -1.03970       -0.37588       -1.08602
  Cl     -6.70918        0.00003        0.00007
     177
[MnC(Py)IN(Cl)OUT] - Singlet
  Mn      4.19136        0.00001       -0.00017
  C      -6.86308        0.80471        0.05463
  C      -6.86311       -0.80363       -0.05502
  N      -6.19869        1.20431       -1.17738
  N      -6.03472        1.02196        1.23263
  N      -6.19936       -1.20328        1.17731
  N      -6.03419       -1.02095       -1.23260
  C      -5.57347        0.14168       -1.80410
  C      -5.57434       -0.14071        1.80433
  O      -4.77381        0.22418       -2.72214
  O      -4.77512       -0.22328        2.72274
  C      -5.46688       -2.31965       -1.56232
  C      -5.69440       -2.56063        1.36480
  C      -5.69349        2.56161       -1.36458
  C      -5.46738        2.32059        1.56257
  H      -5.20358       -2.30019       -2.62798
  H      -6.25889       -3.07396       -1.42940
  H      -6.46727       -3.24938        0.99126
  H      -5.59462       -2.73371        2.44445
  H      -6.46643        3.25042       -0.99130
  H      -5.59324        2.73475       -2.44417
  H      -5.20461        2.30115        2.62836
  H      -6.25919        3.07502        1.42920
  C      -8.79818       -1.64422       -1.47109
  H      -8.21766       -1.39166       -2.36009
  C     -10.08846       -2.16480       -1.60538
  H     -10.50908       -2.31826       -2.60258
  C     -10.83820       -2.48572       -0.46963
  H     -11.84776       -2.89186       -0.57376
  C     -10.28803       -2.28561        0.80072
  H     -10.86632       -2.53366        1.69456
  C      -8.99769       -1.76635        0.93371
  H      -8.57162       -1.60778        1.92572
  C      -8.24179       -1.43972       -0.20091
  C      -8.79866        1.64566        1.46977
  H      -8.21855        1.39318        2.35905
  C     -10.08895        2.16639        1.60344
  H     -10.50998        2.32004        2.60044
  C     -10.83818        2.48724        0.46733
  H     -11.84775        2.89349        0.57098
  C     -10.28750        2.28690       -0.80276
  H     -10.86538        2.53489       -1.69688
  C      -8.99715        1.76749       -0.93513
  H      -8.57067        1.60875       -1.92694
  C      -8.24176        1.44093        0.19985
  C      -4.36601       -2.80239        0.67265
  C      -3.21895       -3.09016        1.42119
  H      -3.27029       -3.17529        2.50878
  C      -1.96922       -3.23771        0.82042
  O      -0.87836       -3.40305        1.62372
  C      -1.84716       -3.06842       -0.57843
  O      -0.59335       -3.13843       -1.09264
  C      -2.99613       -2.80110       -1.33334
  H      -2.91767       -2.65229       -2.41018
  C      -4.25083       -2.66982       -0.72349
  C      -4.25082        2.67044        0.72433
  C      -2.99633        2.80112        1.33474
  H      -2.91837        2.65225        2.41161
  C      -1.84693        3.06786        0.58029
  O      -0.59329        3.13725        1.09492
  C      -1.96833        3.23731       -0.81861
  O      -0.87686        3.40189       -1.62128
  C      -3.21784        3.09038       -1.41993
  H      -3.26870        3.17548       -2.50755
  C      -4.36535        2.80309       -0.67186
  C      -0.38212       -2.82118       -2.46006
  C       1.11912       -2.80349       -2.66993
  O       1.34169       -2.34767       -4.00353
  C      -0.01957       -4.52714        1.43885
  C       1.40855       -4.03743        1.60736
  O       2.25587       -5.18194        1.53556
  C      -0.01864        4.52649       -1.43705
  C       1.40913        4.03786       -1.61123
  O       2.25610        5.18253       -1.53883
  C      -0.38227        2.81955        2.46225
  C       1.11899        2.80138        2.67183
  O       1.34188        2.34671        4.00575
  H      -0.79599       -1.82661       -2.70042
  H      -0.86135       -3.56657       -3.11980
  H       1.54519       -3.80888       -2.51829
  H       1.57419       -2.12522       -1.93365
  H      -0.14714       -4.98027        0.44472
  H      -0.25038       -5.29123        2.20267
  H       1.51676       -3.52595        2.57773
  H       1.64985       -3.32002        0.80870
  H      -0.14304        4.97724       -0.44144
  H      -0.25259        5.29216       -2.19836
  H       1.51483        3.52911       -2.58335
  H       1.65273        3.31819       -0.81531
  H      -0.79656        1.82510        2.70238
  H      -0.86114        3.56501        3.12218
  H       1.54536        3.80648        2.51914
  H       1.57359        2.12233        1.93600
  C       3.76904       -2.48904       -4.23399
  C       3.99437       -1.73373       -2.96164
  C       4.84771       -2.90719       -5.02880
  H       5.86231       -2.69447       -4.68261
  C       4.64357       -3.56887       -6.24246
  H       5.50013       -3.88156       -6.84468
  C       3.33931       -3.81800       -6.68239
  H       3.16535       -4.33048       -7.63226
  C       2.25305       -3.41807       -5.90220
  H       1.22432       -3.60355       -6.21910
  C       2.45769       -2.75937       -4.68212
  C       4.32653       -4.28509        2.49170
  C       5.42167       -4.54425        3.33717
  H       6.18690       -3.77130        3.44141
  C       5.55922       -5.75677        4.01405
  H       6.42691       -5.92865        4.65553
  C       4.58629       -6.74928        3.85339
  H       4.68034       -7.70622        4.37347
  C       3.48418       -6.51294        3.03209
  H       2.70295       -7.26411        2.89646
  C       3.34306       -5.29315        2.35415
  C       2.25466        3.41629        5.90406
  H       1.22613        3.60111        6.22201
  C       3.34144        3.81636        6.68342
  H       3.16812        4.32824        7.63373
  C       4.64542        3.56819        6.24208
  H       5.50241        3.88103        6.84361
  C       4.84869        2.90724        5.02790
  H       5.86307        2.69515        4.68064
  C       3.76949        2.48889        4.23389
  C       2.45843        2.75837        4.68339
  C       3.48687        6.51309       -3.03361
  H       2.70567        7.26448       -2.89895
  C       4.59003        6.74910       -3.85357
  H       4.68501        7.70602       -4.37352
  C       5.56283        5.75627       -4.01310
  H       6.43133        5.92787       -4.65356
  C       5.42409        4.54381       -3.33637
  H       6.18918        3.77060       -3.43969
  C       4.32787        4.28502       -2.49216
  C       3.34453        5.29333       -2.35583
  C       4.18122       -2.46732       -1.78199
  N       4.16108       -1.96360       -0.50624
  C       4.31423       -3.03528        0.34098
  C       4.46256       -4.25023       -0.42992
  C       4.36206       -3.90082       -1.74400
  C       4.26192       -2.99258        1.74335
  C       4.13963       -1.79903        2.47712
  N       4.13439       -0.52544        1.95832
  C       3.98031        0.33356        3.02074
  C       3.83706       -0.42063        4.24397
  C       3.94349       -1.74012        3.90950
  C       3.99428        1.73381        2.96129
  C       4.18090        2.46745        1.78162
  C       4.36148        3.90097        1.74360
  C       4.46218        4.25036        0.42952
  C       4.31417        3.03536       -0.34135
  N       4.16088        1.96369        0.50587
  C       4.26236        2.99259       -1.74375
  C       3.98040       -0.33348       -3.02113
  N       4.13436        0.52549       -1.95869
  C       4.14002        1.79907       -2.47751
  C       3.94426        1.74018       -3.90994
  C       3.83757        0.42071       -4.24441
  H       4.62122       -5.24183       -0.01500
  H       4.41988       -4.54741       -2.61619
  H       3.68670        0.01107        5.23073
  H       3.88862       -2.60070        4.57111
  H       4.41906        4.54760        2.61578
  H       4.62078        5.24197        0.01460
  H       3.88978        2.60080       -4.57155
  H       3.68735       -0.01099       -5.23119
  H       1.85636        0.83754       -1.89617
  N       1.97803       -0.00052       -0.00012
  C       1.28043       -0.46271        1.05487
  H       1.85669       -0.83909        1.89578
  C      -0.11158       -0.47412        1.09801
  H      -0.61415       -0.87244        1.97833
  C      -0.82893       -0.00047        0.00017
  H      -1.92010       -0.00042        0.00029
  C      -0.11180        0.47304       -1.09786
  H      -0.61455        0.87118       -1.97816
  C       1.28022        0.46153       -1.05502
  Cl      6.45228        0.00021       -0.00020
     177
[MnC(Py)IN(Cl)OUT] - Triplet
  Mn      4.21597       -0.00002       -0.00017
  C      -6.86140        0.80451        0.05393
  C      -6.86146       -0.80383       -0.05403
  N      -6.19909        1.20270       -1.17950
  N      -6.03109        1.02304        1.23049
  N      -6.19962       -1.20210        1.17965
  N      -6.03075       -1.02245       -1.23027
  C      -5.57212        0.13970       -1.80416
  C      -5.57273       -0.13916        1.80450
  O      -4.77255        0.22180       -2.72236
  O      -4.77343       -0.22135        2.72293
  C      -5.46319       -2.32146       -1.55910
  C      -5.69430       -2.55923        1.36772
  C      -5.69363        2.55979       -1.36746
  C      -5.46333        2.32194        1.55938
  H      -5.19905       -2.30230       -2.62455
  H      -6.25531       -3.07570       -1.42648
  H      -6.46640       -3.24828        0.99320
  H      -5.59575       -2.73238        2.44747
  H      -6.46576        3.24891       -0.99311
  H      -5.59480        2.73293       -2.44718
  H      -5.19949        2.30280        2.62491
  H      -6.25524        3.07636        1.42649
  C      -8.79445       -1.64545       -1.47225
  H      -8.21247       -1.39402       -2.36060
  C     -10.08471       -2.16571       -1.60803
  H     -10.50381       -2.32007       -2.60573
  C     -10.83635       -2.48519       -0.47314
  H     -11.84589       -2.89109       -0.57843
  C     -10.28813       -2.28395        0.79788
  H     -10.86792       -2.53086        1.69106
  C      -8.99782       -1.76498        0.93237
  H      -8.57325       -1.60543        1.92487
  C      -8.24001       -1.43981       -0.20139
  C      -8.79494        1.64611        1.47144
  H      -8.21340        1.39445        2.36002
  C     -10.08519        2.16652        1.60673
  H     -10.50473        2.32075        2.60426
  C     -10.83628        2.48628        0.47155
  H     -11.84582        2.89229        0.57646
  C     -10.28750        2.28520       -0.79925
  H     -10.86685        2.53234       -1.69265
  C      -8.99720        1.76610       -0.93325
  H      -8.57220        1.60668       -1.92558
  C      -8.23994        1.44063        0.20080
  C      -4.36484       -2.79987        0.67740
  C      -3.21805       -3.08154        1.42859
  H      -3.27049       -3.16234        2.51644
  C      -1.96736       -3.22739        0.83004
  O      -0.87673       -3.38477        1.63486
  C      -1.84368       -3.06526       -0.56954
  O      -0.58863       -3.13593       -1.08036
  C      -2.99204       -2.80252       -1.32700
  H      -2.91225       -2.65657       -2.40416
  C      -4.24778       -2.67069       -0.71889
  C      -4.24760        2.67085        0.71949
  C      -2.99195        2.80216        1.32789
  H      -2.91240        2.65592        2.40504
  C      -1.84338        3.06469        0.57071
  O      -0.58839        3.13478        1.08174
  C      -1.96671        3.22731       -0.82884
  O      -0.87582        3.38464       -1.63332
  C      -3.21731        3.08186       -1.42770
  H      -3.26949        3.16289       -2.51554
  C      -4.36431        2.80026       -0.67682
  C      -0.37462       -2.83765       -2.45151
  C       1.12720       -2.82507       -2.65956
  O       1.35242       -2.37172       -3.99378
  C      -0.01948       -4.51108        1.45841
  C       1.40910       -4.02252        1.62314
  O       2.25369       -5.16969        1.55491
  C      -0.01873        4.51104       -1.45675
  C       1.40962        4.02291       -1.62457
  O       2.25411        5.17012       -1.55625
  C      -0.37457        2.83630        2.45286
  C       1.12726        2.82363        2.66079
  O       1.35275        2.37076        3.99511
  H      -0.78602       -1.84579       -2.70615
  H      -0.85472       -3.59081       -3.10177
  H       1.55055       -3.83135       -2.50611
  H       1.58361       -2.14713       -1.92379
  H      -0.14746       -4.97141        0.46762
  H      -0.25130       -5.26952        2.22762
  H       1.51950       -3.50751        2.59131
  H       1.65083       -3.30828        0.82157
  H      -0.14508        4.96984       -0.46505
  H      -0.25206        5.27056       -2.22445
  H       1.51852        3.50926       -2.59366
  H       1.65264        3.30752       -0.82442
  H      -0.78617        1.84448        2.70743
  H      -0.85459        3.58949        3.10316
  H       1.55062        3.82985        2.50693
  H       1.58351        2.14545        1.92514
  C       3.77979       -2.51147       -4.22463
  C       4.00440       -1.74978       -2.95588
  C       4.85869       -2.93286       -5.01734
  H       5.87316       -2.71672       -4.67285
  C       4.65493       -3.60213       -6.22691
  H       5.51166       -3.91718       -6.82766
  C       3.35085       -3.85594       -6.66467
  H       3.17721       -4.37441       -7.61133
  C       2.26436       -3.45285       -5.88638
  H       1.23575       -3.64175       -6.20168
  C       2.46856       -2.78640       -4.67048
  C       4.32284       -4.27550        2.51350
  C       5.41450       -4.53257        3.36391
  H       6.18059       -3.76041        3.46772
  C       5.54739       -5.74265        4.04618
  H       6.41234       -5.91349        4.69162
  C       4.57332       -6.73416        3.88599
  H       4.66397       -7.68912        4.41030
  C       3.47429       -6.49935        3.06002
  H       2.69208       -7.24962        2.92499
  C       3.33787       -5.28196        2.37695
  C       2.26545        3.45166        5.88742
  H       1.23697        3.64006        6.20340
  C       3.35227        3.85502        6.66512
  H       3.17900        4.37318        7.61203
  C       4.65617        3.60191        6.22646
  H       5.51315        3.91720        6.82673
  C       4.85945        2.93301        5.01660
  H       5.87379        2.71737        4.67143
  C       3.78023        2.51132        4.22447
  C       2.46916        2.78559        4.67122
  C       3.47581        6.49950       -3.06061
  H       2.69372        7.24995       -2.92588
  C       4.57523        6.73409       -3.88612
  H       4.66634        7.68907       -4.41032
  C       5.54910        5.74233       -4.04601
  H       6.41435        5.91298       -4.69110
  C       5.41563        4.53225       -3.36385
  H       6.18155        3.75989       -3.46739
  C       4.32358        4.27542       -2.51386
  C       3.33879        5.28210       -2.37767
  C       4.19363       -2.48132       -1.77366
  N       4.17218       -1.97379       -0.49953
  C       4.32064       -3.04006        0.35502
  C       4.46861       -4.25882       -0.41085
  C       4.37218       -3.91537       -1.72722
  C       4.26158       -2.98701        1.75813
  C       4.13433       -1.79011        2.48825
  N       4.13415       -0.51794        1.96604
  C       3.98294        0.34847        3.02318
  C       3.83307       -0.40123        4.24876
  C       3.93412       -1.72305        3.92000
  C       4.00447        1.74976        2.95558
  C       4.19363        2.48132        1.77335
  C       4.37217        3.91536        1.72690
  C       4.46875        4.25881        0.41053
  C       4.32083        3.04004       -0.35534
  N       4.17223        1.97379        0.49921
  C       4.26194        2.98695       -1.75846
  C       3.98301       -0.34849       -3.02352
  N       4.13435        0.51789       -1.96638
  C       4.13465        1.79007       -2.48859
  C       3.93442        1.72303       -3.92033
  C       3.83317        0.40122       -4.24909
  H       4.62295       -5.24937        0.00833
  H       4.42987       -4.56727       -2.59552
  H       3.68159        0.03438        5.23367
  H       3.87325       -2.58002        4.58584
  H       4.42976        4.56728        2.59520
  H       4.62317        5.24935       -0.00864
  H       3.87366        2.58003       -4.58615
  H       3.68157       -0.03439       -5.23399
  H       1.80684        0.76931       -1.92373
  N       1.91581       -0.00008       -0.00027
  C       1.22401       -0.42645        1.07109
  H       1.80674       -0.76949        1.92318
  C      -0.16836       -0.43919        1.11350
  H      -0.67402       -0.80863        2.00477
  C      -0.88373       -0.00014       -0.00034
  H      -1.97477       -0.00015       -0.00037
  C      -0.16832        0.43893       -1.11416
  H      -0.67402        0.80843       -2.00539
  C       1.22406        0.42626       -1.07169
  Cl      6.46208       -0.00004        0.00002
     166
[MnC Cl(OUT)] - Quintet
  Mn      4.21019        0.00004        0.00009
  C      -6.50674       -0.79593        0.09093
  C      -6.50691        0.79564       -0.09105
  N      -5.59679       -0.95207        1.21833
  N      -5.93009       -1.25471       -1.16151
  N      -5.59704        0.95196       -1.21850
  N      -5.93031        1.25453        1.16136
  C      -5.24218        0.23673        1.80758
  C      -5.24220       -0.23676       -1.80776
  O      -4.47899        0.38102        2.74801
  O      -4.47901       -0.38090       -2.74821
  C      -5.48320        2.63585        1.31859
  C      -4.99732        2.22558       -1.57748
  C      -4.99681       -2.22556        1.57733
  C      -5.48272       -2.63593       -1.31876
  H      -6.24527        3.27893        0.85266
  H      -5.47145        2.86832        2.39171
  H      -4.62663        2.12733       -2.60617
  H      -5.79305        2.98928       -1.58162
  H      -5.79240       -2.98942        1.58155
  H      -4.62609       -2.12721        2.60599
  H      -5.47093       -2.86840       -2.39188
  H      -6.24465       -3.27917       -0.85282
  C      -8.72460        1.74867        0.70104
  H      -8.37416        1.62139        1.72642
  C     -10.01055        2.23504        0.45488
  H     -10.66220        2.49097        1.29436
  C     -10.46381        2.39148       -0.85952
  H     -11.47037        2.77194       -1.05213
  C      -9.62125        2.06028       -1.92467
  H      -9.96538        2.18057       -2.95519
  C      -8.33492        1.57116       -1.67717
  H      -7.68412        1.30909       -2.51307
  C      -7.87608        1.40986       -0.36300
  C      -8.72437       -1.74922       -0.70106
  H      -8.37407       -1.62173       -1.72647
  C     -10.01021       -2.23583       -0.45482
  H     -10.66192       -2.49173       -1.29425
  C     -10.46328       -2.39253        0.85961
  H     -11.46976       -2.77318        1.05228
  C      -9.62065       -2.06135        1.92471
  H      -9.96465       -2.18185        2.95526
  C      -8.33443       -1.57199        1.67714
  H      -7.68356       -1.30995        2.51299
  C      -7.87577       -1.41043        0.36293
  C      -3.86976        2.65174       -0.65261
  C      -2.57502        2.81541       -1.15155
  H      -2.35631        2.63493       -2.20668
  C      -1.51331        3.21392       -0.32861
  O      -0.27525        3.30686       -0.89190
  C      -1.75911        3.44662        1.03916
  O      -0.76775        3.86651        1.88752
  C      -3.05350        3.27652        1.53862
  H      -3.21013        3.43770        2.60733
  C      -4.11314        2.88644        0.71823
  C      -4.11260       -2.88631       -0.71842
  C      -3.05294       -3.27630       -1.53881
  H      -3.20957       -3.43751       -2.60752
  C      -1.75853       -3.44633       -1.03935
  O      -0.76716       -3.86619       -1.88770
  C      -1.51274       -3.21363        0.32842
  O      -0.27470       -3.30656        0.89173
  C      -2.57448       -2.81516        1.15136
  H      -2.35578       -2.63469        2.20649
  C      -3.86923       -2.65158        0.65242
  C       0.22635        2.91321        2.26744
  C      -0.24528        2.06216        3.44517
  O       0.85145        1.31750        3.97695
  C       0.51151        4.47758       -0.67573
  C       1.53530        4.51068       -1.79451
  O       2.52311        5.46509       -1.41497
  C       0.51224       -4.47711        0.67531
  C       1.53546       -4.51082        1.79460
  O       2.52337       -5.46515        1.41514
  C       0.22687       -2.91284       -2.26769
  C      -0.24478       -2.06195       -3.44553
  O       0.85192       -1.31726       -3.97734
  H       1.10340        3.49986        2.57622
  H       0.52331        2.27734        1.41684
  H      -1.00357        1.32836        3.13463
  H      -0.69683        2.72004        4.20764
  H       1.04736        4.43624        0.28397
  H      -0.12279        5.38059       -0.67631
  H       1.07940        4.79571       -2.76002
  H       1.95877        3.50140       -1.90182
  H       1.04860       -4.43517       -0.28409
  H      -0.12198       -5.38017        0.67503
  H       1.07902       -4.79625        2.75973
  H       1.95897       -3.50163        1.90262
  H       1.10397       -3.49946       -2.57639
  H       0.52375       -2.27686       -1.41716
  H      -1.00313       -1.32817       -3.13509
  H      -0.69624       -2.71994       -4.20795
  C       3.09611        2.02998        4.37709
  C       3.49030        1.42851        3.06677
  C       4.03037        2.64589        5.22359
  H       5.07847        2.67609        4.91614
  C       3.63488        3.21907        6.43497
  H       4.37582        3.69693        7.08045
  C       2.28978        3.17147        6.81743
  H       1.97181        3.61067        7.76668
  C       1.34745        2.55061        5.99480
  H       0.29851        2.49170        6.29362
  C       1.74499        1.97913        4.77795
  C       4.62199        4.42053       -2.09863
  C       5.84623        4.58962       -2.76977
  H       6.55062        3.75420       -2.77952
  C       6.17636        5.79092       -3.40025
  H       7.13921        5.89406       -3.90637
  C       5.27156        6.85678       -3.37214
  H       5.51675        7.80373       -3.86014
  C       4.04496        6.70823       -2.72305
  H       3.31580        7.52071       -2.68892
  C       3.71262        5.50347       -2.08956
  C       1.34821       -2.55044       -5.99505
  H       0.29933       -2.49144       -6.29405
  C       2.29063       -3.17142       -6.81750
  H       1.97279       -3.61061       -7.76680
  C       3.63565       -3.21914       -6.43478
  H       4.37666       -3.69708       -7.08011
  C       4.03098       -2.64598       -5.22335
  H       5.07902       -2.67627       -4.91571
  C       3.09663       -2.02995       -4.37703
  C       1.74559       -1.97898       -4.77814
  C       4.04528       -6.70815        2.72329
  H       3.31618       -7.52069        2.68915
  C       5.27187       -6.85659        3.37241
  H       5.51713       -7.80351        3.86043
  C       6.17659       -5.79065        3.40053
  H       7.13943       -5.89370        3.90668
  C       5.84637       -4.58939        2.77003
  H       6.55069       -3.75391        2.77978
  C       4.62213       -4.42041        2.09884
  C       3.71286       -5.50342        2.08977
  C       3.73101        2.28275        1.98078
  N       3.94670        1.89340        0.67782
  C       4.20023        3.03832       -0.04812
  C       4.16988        4.17959        0.83326
  C       3.83863        3.71902        2.07539
  C       4.33545        3.10691       -1.44342
  C       4.12606        1.99765       -2.28200
  N       3.93344        0.69788       -1.87493
  C       3.63281       -0.03588       -2.99921
  C       3.59743        0.83580       -4.14697
  C       3.93146        2.08561       -3.70978
  C       3.49065       -1.42847       -3.06666
  C       3.73132       -2.28270       -1.98065
  C       3.83901       -3.71897       -2.07524
  C       4.17017       -4.17952       -0.83307
  C       4.20039       -3.03824        0.04830
  N       3.94686       -1.89333       -0.67767
  C       4.33551       -3.10682        1.44361
  C       3.63256        0.03593        2.99934
  N       3.93333       -0.69781        1.87508
  C       4.12601       -1.99757        2.28217
  C       3.93130       -2.08554        3.70993
  C       3.59715       -0.83574        4.14710
  H       4.34398        5.20784        0.52987
  H       3.70029        4.29659        2.98578
  H       3.36518        0.52044       -5.16132
  H       4.00939        2.99850       -4.29462
  H       3.70078       -4.29655       -2.98563
  H       4.34428       -5.20776       -0.52966
  H       4.00925       -2.99842        4.29479
  H       3.36480       -0.52039        5.16143
  Cl      6.56497        0.00007        0.00019
     166
[MnC Cl(OUT)] - Singlet
  Mn      4.20643        0.00000        0.00003
  C      -6.52095        0.79734       -0.07999
  C      -6.52074       -0.79771        0.07979
  N      -5.61679        0.96937       -1.20922
  N      -5.93931        1.23916        1.17672
  N      -5.61651       -0.96952        1.20899
  N      -5.93903       -1.23938       -1.17694
  C      -5.25707       -0.21103       -1.81212
  C      -5.25708        0.21098        1.81189
  O      -4.49451       -0.34055       -2.75513
  O      -4.49453        0.34069        2.75488
  C      -5.48559       -2.61661       -1.35336
  C      -5.01450       -2.24706        1.54857
  C      -5.01507        2.24706       -1.54878
  C      -5.48620        2.61649        1.35313
  H      -6.24590       -3.26985       -0.89878
  H      -5.47024       -2.83284       -2.42982
  H      -4.64968       -2.16629        2.58083
  H      -5.80777       -3.01308        1.53453
  H      -5.80852        3.01290       -1.53468
  H      -4.65028        2.16641       -2.58106
  H      -5.47090        2.83273        2.42959
  H      -6.24666        3.26956        0.89855
  C      -8.73384       -1.74341       -0.73438
  H      -8.37902       -1.60299       -1.75656
  C     -10.02019       -2.23470       -0.50008
  H     -10.66766       -2.48122       -1.34560
  C     -10.47911       -2.40822        0.81018
  H     -11.48594       -2.79258        0.99345
  C      -9.64181       -2.08908        1.88318
  H      -9.99039       -2.22268        2.91057
  C      -8.35515       -1.59508        1.64760
  H      -7.70825       -1.34254        2.48945
  C      -7.89056       -1.41676        0.33757
  C      -8.73420        1.74257        0.73426
  H      -8.37929        1.60229        1.75642
  C     -10.02068        2.23358        0.50002
  H     -10.66814        2.48000        1.34556
  C     -10.47971        2.40694       -0.81023
  H     -11.48664        2.79107       -0.99346
  C      -9.64242        2.08793       -1.88326
  H      -9.99108        2.22140       -2.91064
  C      -8.35563        1.59421       -1.64774
  H      -7.70874        1.34177       -2.48962
  C      -7.89092        1.41606       -0.33773
  C      -3.88049       -2.65163        0.62229
  C      -2.58687       -2.81089        1.12457
  H      -2.37358       -2.64088        2.18251
  C      -1.51992       -3.19441        0.30210
  O      -0.28449       -3.28672        0.86997
  C      -1.75754       -3.41792       -1.06877
  O      -0.76299       -3.84044       -1.91157
  C      -3.05036       -3.24580       -1.57290
  H      -3.20190       -3.39743       -2.64381
  C      -4.11577       -2.86951       -0.75266
  C      -4.11643        2.86967        0.75243
  C      -3.05107        3.24608        1.57268
  H      -3.20263        3.39769        2.64359
  C      -1.75826        3.41830        1.06857
  O      -0.76376        3.84086        1.91139
  C      -1.52060        3.19477       -0.30229
  O      -0.28514        3.28711       -0.87010
  C      -2.58751        2.81118       -1.12479
  H      -2.37418        2.64116       -2.18272
  C      -3.88112        2.65182       -0.62251
  C       0.25526       -2.90521       -2.27372
  C      -0.16194       -2.08650       -3.49394
  O       0.96177       -1.36967       -4.00570
  C       0.50313       -4.45700        0.65660
  C       1.46454       -4.53709        1.82681
  O       2.45891       -5.49506        1.47562
  C       0.50223        4.45760       -0.65703
  C       1.46438        4.53694       -1.82669
  O       2.45861        5.49502       -1.47545
  C       0.25457        2.90568        2.27348
  C      -0.16269        2.08674        3.49353
  O       0.96103        1.36991        4.00527
  H       1.14120       -3.50442       -2.52993
  H       0.52105       -2.24785       -1.42950
  H      -0.92326       -1.33627       -3.23385
  H      -0.59205       -2.76376       -4.25172
  H       1.09002       -4.38705       -0.27117
  H      -0.13587       -5.35415        0.59351
  H       0.95203       -4.84330        2.75691
  H       1.89489       -3.53792        1.98790
  H       1.08853        4.38838        0.27117
  H      -0.13692        5.35473       -0.59498
  H       0.95248        4.84261       -2.75731
  H       1.89475        3.53763       -1.98688
  H       1.14042        3.50494        2.52987
  H       0.52051        2.24849        1.42919
  H      -0.92393        1.33650        3.23324
  H      -0.59292        2.76384        4.25138
  C       3.21280       -2.09112       -4.34823
  C       3.57859       -1.46731       -3.03938
  C       4.16196       -2.72210       -5.16614
  H       5.20465       -2.74401       -4.84003
  C       3.78882       -3.32272       -6.37150
  H       4.54186       -3.81230       -6.99383
  C       2.45020       -3.28830       -6.77698
  H       2.14909       -3.74967       -7.72122
  C       1.49275       -2.65166       -5.98417
  H       0.44912       -2.60179       -6.30259
  C       1.86828       -2.05193       -4.77391
  C       4.53740       -4.42320        2.17548
  C       5.75479       -4.57686        2.86348
  H       6.45185       -3.73538        2.87541
  C       6.08897       -5.76942        3.50801
  H       7.04652       -5.85881        4.02672
  C       5.19505       -6.84440        3.47755
  H       5.44304       -7.78503        3.97627
  C       3.97557       -6.71222        2.81217
  H       3.25422       -7.53153        2.77547
  C       3.63986       -5.51563        2.16467
  C       1.49171        2.65178        5.98392
  H       0.44801        2.60200        6.30214
  C       2.44906        3.28830        6.77693
  H       2.14781        3.74966        7.72113
  C       3.78777        3.32262        6.37172
  H       4.54072        3.81211        6.99422
  C       4.16108        2.72201        5.16641
  H       5.20384        2.74384        4.84050
  C       3.21202        2.09115        4.34830
  C       1.86742        2.05206        4.77371
  C       3.97525        6.71234       -2.81187
  H       3.25381        7.53159       -2.77518
  C       5.19475        6.84466       -3.47716
  H       5.44268        7.78532       -3.97585
  C       6.08877        5.76976       -3.50761
  H       7.04634        5.85925       -4.02625
  C       5.75466        4.57715       -2.86313
  H       6.45179        3.73573       -2.87503
  C       4.53723        4.42336       -2.17520
  C       3.63960        5.51571       -2.16442
  C       3.79194       -2.30606       -1.93772
  N       3.95316       -1.90156       -0.62974
  C       4.15200       -3.05646        0.10463
  C       4.14557       -4.20455       -0.76587
  C       3.88098       -3.74554       -2.02310
  C       4.25587       -3.11849        1.49937
  C       4.06167       -1.98912        2.30834
  N       3.91936       -0.69016        1.86285
  C       3.68326        0.07269        2.98611
  C       3.63022       -0.77102        4.15469
  C       3.89308       -2.04365        3.73897
  C       3.57800        1.46736        3.03949
  C       3.79143        2.30612        1.93787
  C       3.88038        3.74560        2.02328
  C       4.14513        4.20464        0.76609
  C       4.15173        3.05654       -0.10441
  N       3.95284        1.90165        0.62991
  C       4.25579        3.11860       -1.49915
  C       3.68371       -0.07263       -2.98597
  N       3.91962        0.69024       -1.86267
  C       4.06182        1.98923       -2.30814
  C       3.89338        2.04374       -3.73879
  C       3.63073        0.77108       -4.15455
  H       4.28704       -5.23318       -0.44744
  H       3.77388       -4.32629       -2.93562
  H       3.43553       -0.42378        5.16652
  H       3.94215       -2.94744        4.34078
  H       3.77314        4.32633        2.93580
  H       4.28661        5.23328        0.44769
  H       3.94241        2.94754       -4.34059
  H       3.43619        0.42384       -5.16640
  Cl      6.39482        0.00021        0.00045
     166
[MnC Cl(OUT)] - Triplet
  Mn      4.21967        0.00092        0.00206
  C      -6.55283        0.79352       -0.09361
  C      -6.55034       -0.79809        0.09087
  N      -5.64672        0.94970       -1.22378
  N      -5.97265        1.25525        1.15632
  N      -5.64212       -0.95159        1.21972
  N      -5.97055       -1.25810       -1.15985
  C      -5.28656       -0.23949       -1.80898
  C      -5.28466        0.23867        1.80442
  O      -4.52247       -0.38334       -2.74868
  O      -4.51960        0.38476        2.74299
  C      -5.52095       -2.63868       -1.31549
  C      -5.04340       -2.22479        1.58160
  C      -5.05190        2.22462       -1.58609
  C      -5.52692        2.63721        1.31129
  H      -6.28302       -3.28293       -0.85115
  H      -5.50623       -2.87131       -2.38851
  H      -4.67481       -2.12544        2.61094
  H      -5.83948       -2.98810        1.58516
  H      -5.85002        2.98578       -1.58799
  H      -4.68466        2.12671       -2.61605
  H      -5.51171        2.87006        2.38426
  H      -6.29134        3.27915        0.84765
  C      -8.76454       -1.75788       -0.70325
  H      -8.41234       -1.63284       -1.72832
  C     -10.04996       -2.24631       -0.45825
  H     -10.69937       -2.50607       -1.29828
  C     -10.50553       -2.39992        0.85567
  H     -11.51167       -2.78194        1.04736
  C      -9.66582       -2.06384        1.92157
  H     -10.01180       -2.18181        2.95174
  C      -8.38004       -1.57277        1.67522
  H      -7.73146       -1.30688        2.51163
  C      -7.91889       -1.41429        0.36150
  C      -8.76899        1.74623        0.70354
  H      -8.41533        1.62151        1.72814
  C     -10.05606        2.23117        0.46028
  H     -10.70530        2.48848        1.30119
  C     -10.51348        2.38441       -0.85304
  H     -11.52092        2.76369       -1.04337
  C      -9.67396        2.05150       -1.92008
  H     -10.02138        2.16923       -2.94979
  C      -8.38652        1.56394       -1.67547
  H      -7.73808        1.30051       -2.51278
  C      -7.92350        1.40580       -0.36236
  C      -3.91389       -2.65299        0.66017
  C      -2.62016       -2.81633        1.16268
  H      -2.40353       -2.63276        2.21771
  C      -1.55747       -3.21586        0.34299
  O      -0.31477       -3.30490        0.90124
  C      -1.79757       -3.45113       -1.02542
  O      -0.80620       -3.87551       -1.87114
  C      -3.09041       -3.28031       -1.52906
  H      -3.24460       -3.44212       -2.59803
  C      -4.15210       -2.88859       -0.71126
  C      -4.15937        2.89049        0.70555
  C      -3.09753        3.28397        1.52227
  H      -3.25097        3.44578        2.59134
  C      -1.80528        3.45594        1.01755
  O      -0.81358        3.88121        1.86252
  C      -1.56592        3.22018       -0.35093
  O      -0.32351        3.30891       -0.90989
  C      -2.62896        2.81965       -1.16971
  H      -2.41299        2.63575       -2.22481
  C      -3.92210        2.65507       -0.66606
  C       0.22238       -2.94371       -2.21525
  C      -0.22001       -2.05361       -3.37543
  O       0.89268       -1.30840       -3.86857
  C       0.39888       -4.53692        0.79578
  C       1.61447       -4.38945        1.69044
  O       2.52854       -5.41596        1.31474
  C       0.38995        4.54118       -0.80625
  C       1.61149        4.38841       -1.69190
  O       2.52333        5.41661       -1.31536
  C       0.21434        2.94918        2.20799
  C      -0.23030        2.05805        3.36655
  O       0.88157        1.31265        3.86117
  H       1.08709       -3.54697       -2.52837
  H       0.52660       -2.33782       -1.34608
  H      -0.97341       -1.32014       -3.05179
  H      -0.67271       -2.68279       -4.16026
  H       0.73582       -4.72495       -0.23500
  H      -0.24178       -5.38114        1.10661
  H       1.35168       -4.47964        2.75964
  H       2.03225       -3.38579        1.52551
  H       0.71997        4.73465        0.22575
  H      -0.24832        5.38389       -1.12605
  H       1.35601        4.47301       -2.76330
  H       2.02771        3.38547       -1.51876
  H       1.07832        3.55235        2.52330
  H       0.52032        2.34404        1.33889
  H      -0.98302        1.32480        3.04084
  H      -0.68472        2.68654        4.15092
  C       3.13111       -1.91883       -4.40434
  C       3.55541       -1.34406       -3.09134
  C       4.04836       -2.46785       -5.31173
  H       5.11059       -2.46021       -5.05527
  C       3.61823       -3.02700       -6.51822
  H       4.34540       -3.45471       -7.21264
  C       2.25453       -3.03139       -6.83062
  H       1.90807       -3.46040       -7.77458
  C       1.32732       -2.47552       -5.94620
  H       0.26448       -2.45743       -6.19603
  C       1.76017       -1.91807       -4.73452
  C       4.68455       -4.47121        1.98401
  C       5.91121       -4.70804        2.62928
  H       6.64648       -3.89993        2.65524
  C       6.20530       -5.94099        3.21458
  H       7.17072       -6.09707        3.70196
  C       5.25982       -6.97040        3.16590
  H       5.47571       -7.94172        3.61860
  C       4.02949       -6.75376        2.54405
  H       3.26830       -7.53571        2.49823
  C       3.73253       -5.51649        1.95613
  C       1.30865        2.47765        5.94179
  H       0.24470        2.46151        6.18697
  C       2.23289        3.03114        6.83081
  H       1.88292        3.46022        7.77344
  C       3.59799        3.02430        6.52469
  H       4.32281        3.45020        7.22267
  C       4.03251        2.46502        5.31983
  H       5.09589        2.45546        5.06821
  C       3.11840        1.91841        4.40783
  C       1.74592        1.92020        4.73167
  C       4.02815        6.75464       -2.53944
  H       3.26658        7.53636       -2.49625
  C       5.26059        6.97168       -3.15689
  H       5.47777        7.94310       -3.60878
  C       6.20662        5.94260       -3.20227
  H       7.17372        6.09902       -3.68617
  C       5.91083        4.70952       -2.61812
  H       6.64641        3.90162       -2.64142
  C       4.68191        4.47235       -1.97731
  C       3.72946        5.51725       -1.95258
  C       3.78280       -2.22379       -2.02357
  N       4.00642       -1.86249       -0.71194
  C       4.27962       -3.02634       -0.02016
  C       4.23901       -4.14503       -0.92726
  C       3.89091       -3.65540       -2.15459
  C       4.43343       -3.13099        1.37125
  C       4.24400       -2.04535        2.24182
  N       4.04077       -0.74037        1.86262
  C       3.72558       -0.04101        3.00424
  C       3.70290       -0.93872        4.13612
  C       4.05332       -2.17176        3.67093
  C       3.54774        1.34408        3.09629
  C       3.77747        2.22439        2.02899
  C       3.88384        3.65608        2.16031
  C       4.23091        4.14671        0.93299
  C       4.27328        3.02818        0.02595
  N       4.00153        1.86379        0.71774
  C       4.42952        3.13216       -1.36498
  C       3.73154        0.04117       -2.99926
  N       4.03872        0.74123       -1.85566
  C       4.24374        2.04611       -2.23559
  C       4.05972        2.17174       -3.66577
  C       3.71342        0.93814       -4.13200
  H       4.42520       -5.17948       -0.65238
  H       3.74937       -4.20960       -3.07905
  H       3.46442       -0.64732        5.15638
  H       4.14287       -3.09791        4.23290
  H       3.74057        4.20994        3.08473
  H       4.41594        5.18141        0.65832
  H       4.15107        3.09772       -4.22772
  H       3.48066        0.64567       -5.15325
  Cl      6.48523        0.00657       -0.00177
