90
TS7-2Cu	Energy: -1971646.3028300
Cu         0.52247       -0.28833       -0.14768
Fe        -3.57861        1.25533       -0.41099
P         -1.23799       -1.31598        0.73866
C         -2.73910       -0.25794        0.77001
C         -2.72735        1.02980        1.43075
C         -4.07806        1.47554        1.58389
H         -4.38081        2.41304        2.02942
C         -4.92662        0.50689        0.98110
H         -6.00153        0.57925        0.88123
C         -4.11019       -0.55215        0.48261
H         -4.46754       -1.43396       -0.02950
C         -3.93887        3.13158       -1.20635
H         -4.33230        3.96157       -0.63445
C         -4.71238        2.15378       -1.89841
H         -5.79230        2.11517       -1.95049
C         -3.81001        1.20814       -2.47128
H         -4.12039        0.34614       -3.05047
C         -2.47366        1.59607       -2.13379
H         -1.54757        1.07449       -2.35531
C         -2.56184        2.78467       -1.35043
H         -1.72900        3.29024       -0.88016
O         -1.67315        2.48185        3.00151
C         -1.52929        1.74682        1.87113
N         -0.37880        1.72572        1.29923
C          0.53791        2.53568        2.13128
C         -0.36532        3.03437        3.30149
H         -0.45693        4.12218        3.35035
H         -0.05538        2.64893        4.27536
C         -1.09768       -1.73198        2.52525
C         -2.20496       -1.82259        3.38395
H         -3.20458       -1.61337        3.01338
C         -2.02632       -2.16299        4.72446
H         -2.88698       -2.22730        5.38458
C         -0.74306       -2.41855        5.21648
H         -0.60626       -2.68559        6.26083
C          0.36210       -2.32215        4.36899
H          1.36270       -2.50738        4.74486
C          0.19007       -1.97148        3.02827
H          1.05295       -1.86928        2.37387
C         -1.77665       -2.89815       -0.03896
C         -0.94149       -3.43300       -1.03638
H         -0.02990       -2.91114       -1.32318
C         -1.26243       -4.64762       -1.65497
H         -0.59686       -5.05425       -2.41236
C         -2.41711       -5.33936       -1.28120
H         -2.66575       -6.28468       -1.75559
C         -3.23706       -4.82831       -0.26887
H         -4.11938       -5.37889        0.04547
C         -2.91419       -3.62277        0.35563
H         -3.53685       -3.25960        1.16730
H          1.32666        1.87392        2.50086
C          1.16745        3.64755        1.31248
C          2.55433        3.71670        1.13230
C          0.35440        4.60648        0.68458
C          3.12100        4.71735        0.33262
H          3.19728        2.97773        1.60058
C          0.91444        5.60425       -0.11617
H         -0.72298        4.56934        0.82832
C          2.30326        5.66027       -0.29743
H          4.19974        4.76023        0.20938
H          0.27370        6.34529       -0.58647
H          2.74208        6.44440       -0.90804
O          0.17540        0.02486       -2.19944
P          1.20109       -0.58322       -3.24111
O          0.49046       -1.00371       -4.51388
O          1.69820       -2.03832       -2.56111
O          2.46269        0.29712       -3.34137
K         -1.80327       -1.52686       -3.38885
K          4.29381       -1.61316       -3.52393
K          1.50633        2.33800       -1.89682
H          2.10085       -0.07330        0.08284
C          3.78219       -0.80297        0.04180
O          3.80059       -1.72194       -0.82589
C          4.29885        0.52979       -0.41098
C          3.79026       -1.17253        1.49844
H          2.20836       -1.88422       -1.73327
C          5.16424        1.32193        0.23432
H          3.98750        0.75099       -1.43142
C          3.54912       -0.24115        2.52002
C          4.08234       -2.49730        1.84523
H          5.55859        2.22051       -0.23445
H          5.52288        1.09594        1.23402
C          3.62970       -0.61625        3.85731
H          3.26976        0.77127        2.25089
C          4.15810       -2.87854        3.18703
H          4.25382       -3.21512        1.05040
C          3.94571       -1.93792        4.19610
H          3.43963        0.11487        4.63856
H          4.39173       -3.90825        3.44309
H          4.01725       -2.23024        5.24032
148
TS7-1'Ru	Energy: -3228524.3200866
Ru        -1.93228        0.00513       -0.19557
P         -3.35296       -0.48048        1.57316
P         -3.63290        1.26214       -1.21293
N         -2.13441       -1.87472       -1.21942
N         -0.59567        0.25150       -1.86771
C         -4.88581        0.59121        1.68016
C         -4.52803        2.07054        1.44050
C         -4.46370        2.48136       -0.04170
C          0.05495        1.39267       -2.17185
C          0.95747        1.48831       -3.22516
C          1.23664        0.34755       -3.97957
C          0.55085       -0.82415       -3.68048
C         -0.39766       -0.83692       -2.65014
C         -1.24536       -2.05677       -2.41281
C         -2.75247       -0.26603        3.30632
C         -1.91057        0.81654        3.59298
C         -1.51168        1.06741        4.90709
C         -1.93243        0.23306        5.94486
C         -2.76773       -0.85236        5.66211
C         -3.17994       -1.09869        4.35192
C         -4.02734       -2.19716        1.56375
C         -3.10603       -3.24978        1.44687
C         -3.53083       -4.56911        1.29708
C         -4.89724       -4.85888        1.29439
C         -5.82734       -3.82720        1.44784
C         -5.39856       -2.50356        1.57899
C         -5.13727        0.43442       -1.92192
C         -5.43534       -0.88311       -1.54420
C         -6.58464       -1.52791       -2.00567
C         -7.46014       -0.86064       -2.86250
C         -7.18863        0.45925       -3.23459
C         -6.04394        1.10276       -2.76289
C         -3.07128        2.40302       -2.55960
C         -3.24070        2.11877       -3.92454
C         -2.67682        2.94046       -4.90243
C         -1.92903        4.06130       -4.53536
C         -1.74382        4.34579       -3.18111
C         -2.30422        3.52560       -2.20116
H         -1.93842       -2.69280       -0.62942
H         -3.09604       -2.00789       -1.51873
H         -5.62102        0.25595        0.94086
H         -5.32699        0.44979        2.67242
H         -3.56679        2.30278        1.90522
H         -5.28057        2.70323        1.92924
H         -5.47185        2.64886       -0.43954
H         -3.91770        3.42312       -0.12145
H         -0.17461        2.24567       -1.55363
H          1.40440        2.44945       -3.46632
H          1.95490        0.37438       -4.79454
H          0.72181       -1.72980       -4.25245
H         -0.59754       -2.90835       -2.15699
H         -1.55509        1.46199        2.80385
H         -0.87087        1.92433        5.10243
H         -1.61671        0.42413        6.96801
H         -3.09541       -1.51179        6.46198
H         -3.81893       -1.95126        4.14263
H         -2.04270       -3.04357        1.45641
H         -2.78377       -5.33967        1.13688
H         -5.23691       -5.88351        1.16748
H         -6.89206       -4.04851        1.45872
H         -6.14099       -1.71950        1.68471
H         -4.78850       -1.40793       -0.85278
H         -6.78744       -2.54641       -1.68610
H         -8.35206       -1.35951       -3.23193
H         -7.87248        0.99137       -3.89099
H         -5.85091        2.13037       -3.05735
H         -3.82133        1.25842       -4.23459
H         -2.82732        2.70268       -5.95256
H         -1.49460        4.70294       -5.29814
H         -1.14851        5.20139       -2.87171
H         -2.07053        3.72902       -1.16266
C         -2.02630       -2.48219       -3.69695
C         -2.92422       -3.70544       -3.44927
C         -2.82648       -1.33500       -4.32510
H         -1.25462       -2.79142       -4.41458
H         -3.81668       -3.43792       -2.86699
H         -3.28214       -4.09512       -4.40975
H         -2.38868       -4.49069       -2.90808
H         -3.32209       -1.67529       -5.24203
H         -3.60973       -0.98658       -3.64466
H         -2.19291       -0.47900       -4.57784
O          0.93539       -0.05513        2.24147
H         -0.67678       -0.79863        0.76526
C          0.29889       -2.33344        2.34686
Cl        -0.75673       -4.97935       -0.96032
C         -0.07856       -2.18967        3.69210
C          0.36421       -3.61801        1.79340
C         -0.40362       -3.30741        4.45566
H         -0.12654       -1.19672        4.12053
C          0.03243       -4.73775        2.55775
H          0.60615       -3.77568        0.75040
C         -0.35238       -4.58670        3.88986
H         -0.71337       -3.17581        5.48896
H          0.05130       -5.71280        2.08088
H         -0.61882       -5.45693        4.48507
O         -1.51201        2.02514        0.59886
P         -0.26155        2.86674        0.95982
O         -0.03303        4.08754        0.03514
O          1.05647        1.91351        0.61796
O         -0.17145        3.22967        2.45569
K          0.42152        5.76215        2.13022
K          2.25797        1.99880        3.21476
K          2.64463        3.55123       -0.55705
Cl         3.40941        4.88680        2.15674
H          0.99838        1.07135        1.17538
C          0.68210       -1.11046        1.56277
C          1.52429       -1.30978        0.29746
C          2.95892       -1.72677        0.69385
H          1.07278       -2.04406       -0.37322
H          1.53399       -0.35495       -0.23142
H          3.03946       -2.81803        0.71057
H          3.18649       -1.37475        1.70331
C          4.03542       -1.19474       -0.25563
N          5.33252       -1.85438        0.02440
C          4.35752        0.29239        0.02547
C          3.74170       -1.46366       -1.76319
C          5.89587       -2.19448       -1.07910
O          3.97028        0.94328        0.97745
O          5.21253        0.77616       -0.90589
H          3.02510       -2.28732       -1.83447
H          3.29982       -0.60590       -2.27389
C          5.10487       -1.88268       -2.33914
C          7.24788       -2.78514       -1.10321
C          6.36304        1.63581       -0.53563
H          5.04386       -2.74385       -3.01333
H          5.59384       -1.06789       -2.88632
C          7.90819       -3.09009        0.10140
C          7.90825       -3.02450       -2.31887
C          5.91902        3.08881       -0.37310
C          7.29164        1.46590       -1.73900
C          7.02303        1.10384        0.73967
H          7.38976       -2.90718        1.03675
C          9.19404       -3.62020        0.08546
H          7.41552       -2.79603       -3.25906
C          9.20018       -3.55260       -2.33213
H          5.42835        3.43790       -1.29285
H          6.79309        3.72951       -0.21479
H          5.25960        3.21819        0.48971
H          7.59556        0.41938       -1.84090
H          8.18933        2.07987       -1.61251
H          6.78620        1.77403       -2.66095
H          6.38395        1.25502        1.61240
H          7.96354        1.63940        0.90546
H          7.23625        0.03572        0.64000
H          9.69193       -3.85622        1.02203
C          9.84542       -3.85218       -1.13156
H          9.70005       -3.73176       -3.28007
H         10.84991       -4.26661       -1.14162
148
TS7-1Ru	Energy: -3228531.8570840
Ru        -1.63731        0.25016       -0.06924
P         -0.83349        2.22814       -1.05406
P         -3.34762        0.18219       -1.69257
N         -2.59781        1.21799        1.57866
N         -2.51602       -1.40487        0.94357
C         -1.41842        2.47933       -2.82436
C         -1.42747        1.17240       -3.63553
C         -2.71413        0.34925       -3.45905
C         -2.44092       -2.67394        0.49982
C         -3.11216       -3.72334        1.11146
C         -3.86555       -3.45947        2.25173
C         -3.91395       -2.15476        2.73136
C         -3.24266       -1.13415        2.05313
C         -3.26317        0.29385        2.55336
C          0.96476        2.61900       -1.33023
C          1.73568        1.70286       -2.06434
C          3.03947        2.02635       -2.44360
C          3.60443        3.25260       -2.08588
C          2.85838        4.14661       -1.31807
C          1.54572        3.83792       -0.94828
C         -1.40141        3.80070       -0.25357
C         -1.14710        3.96081        1.11555
C         -1.60204        5.08041        1.81367
C         -2.30157        6.08181        1.13872
C         -2.52974        5.95841       -0.23479
C         -2.08213        4.83097       -0.92670
C         -4.75176        1.39531       -1.72875
C         -4.63415        2.59431       -1.01388
C         -5.63537        3.56726       -1.05963
C         -6.78297        3.34712       -1.82072
C         -6.91432        2.15788       -2.54531
C         -5.90650        1.19458       -2.50527
C         -4.22033       -1.44774       -1.77250
C         -5.42804       -1.64646       -1.08419
C         -6.02965       -2.90453       -1.04086
C         -5.43568       -3.98880       -1.68995
C         -4.22886       -3.80442       -2.36674
C         -3.61552       -2.55078       -2.40106
H         -1.95931        1.77878        2.16629
H         -3.28675        1.88165        1.23577
H         -2.43344        2.89059       -2.79804
H         -0.77276        3.23170       -3.28805
H         -0.57011        0.55014       -3.37339
H         -1.33272        1.41781       -4.70272
H         -3.53276        0.79352       -4.03808
H         -2.54692       -0.65875       -3.84104
H         -1.82571       -2.81383       -0.37553
H         -3.04300       -4.72098        0.69088
H         -4.39843       -4.25349        2.76728
H         -4.47157       -1.92011        3.63067
H         -2.62944        0.33133        3.44696
H          1.34611        0.72133       -2.31942
H          3.62436        1.31110       -3.01920
H          4.61607        3.50066       -2.38998
H          3.28999        5.09804       -1.01601
H          0.97718        4.55991       -0.37303
H         -0.60040        3.20970        1.67452
H         -1.42019        5.12263        2.88295
H         -2.66573        6.95380        1.67609
H         -3.06004        6.74005       -0.77375
H         -2.27903        4.76605       -1.99057
H         -3.74157        2.79079       -0.43514
H         -5.50575        4.49040       -0.50155
H         -7.56972        4.09607       -1.85494
H         -7.80348        1.98194       -3.14546
H         -6.02253        0.27479       -3.07166
H         -5.90834       -0.81372       -0.58268
H         -6.96468       -3.03380       -0.50168
H         -5.90756       -4.96788       -1.66312
H         -3.74710       -4.64242       -2.86548
H         -2.63817       -2.46201       -2.86310
C         -4.67031        0.79135        2.99489
C         -4.62718        2.25312        3.47134
C         -5.75400        0.58850        1.92684
H         -4.93964        0.18105        3.86766
H         -4.51737        2.94942        2.62961
H         -5.56848        2.50543        3.97363
H         -3.78749        2.43393        4.14886
H         -6.71931        0.95857        2.29125
H         -5.52126        1.13980        1.00960
H         -5.87180       -0.46750        1.66458
O          1.63274       -1.31649        1.04602
H         -0.23280        0.01520        0.98117
C          0.10343       -1.36577        2.87598
Cl        -1.09350        2.57311        4.16246
C         -0.12373       -2.73939        2.70168
C         -0.33718       -0.75557        4.05866
C         -0.75478       -3.48968        3.69111
H          0.20242       -3.21556        1.78445
C         -0.97452       -1.50862        5.04821
H         -0.22044        0.31313        4.21193
C         -1.17779       -2.87848        4.87489
H         -0.92368       -4.55242        3.53552
H         -1.30695       -1.01077        5.95540
H         -1.66494       -3.46528        5.65001
O         -0.92711       -1.11960       -1.60326
P          0.22255       -2.02660       -2.08127
O         -0.23808       -3.12578       -3.06414
O          0.72093       -2.90636       -0.75284
O          1.44332       -1.24685       -2.61231
K          1.72807       -2.48684       -4.87881
K          3.59597       -1.57478       -1.04811
K          1.10586       -5.20221       -1.91908
Cl         3.69638       -4.23108       -3.26401
H          0.96177       -2.30047        0.01646
C          0.92624       -0.61219        1.85153
C          1.54723        0.71614        2.32217
C          2.65528        1.17200        1.37264
H          0.77907        1.48240        2.43982
H          1.95005        0.55278        3.32718
H          2.72123        2.26546        1.37246
H          2.38983        0.89167        0.35420
C          4.10123        0.65548        1.66170
N          4.86043        0.80168        0.40122
C          4.22584       -0.81020        2.10815
C          4.82547        1.58039        2.68858
C          5.60250        1.84566        0.46445
O          4.76796       -1.68033        1.44399
O          3.77215       -0.97403        3.34945
H          4.12652        2.01605        3.40622
H          5.57546        1.01722        3.25382
C          5.51549        2.61002        1.77777
C          6.43019        2.28865       -0.67357
C          3.90131       -2.26184        4.07119
H          4.90697        3.51286        1.63313
H          6.49432        2.93409        2.14639
C          6.65498        1.43674       -1.76849
C          6.96883        3.58364       -0.70385
C          3.35054       -3.42911        3.24458
C          3.04272       -2.02649        5.31430
C          5.37656       -2.44754        4.43024
H          6.25321        0.43006       -1.73671
C          7.38014        1.87572       -2.87140
H          6.80345        4.25812        0.13073
C          7.69062        4.02725       -1.81334
H          2.41527       -3.13345        2.76743
H          3.14993       -4.27264        3.91524
H          4.05456       -3.74336        2.47330
H          3.38089       -1.13331        5.84954
H          3.11997       -2.88731        5.98703
H          1.99331       -1.88971        5.03925
H          5.98355       -2.53973        3.52603
H          5.49951       -3.35824        5.02702
H          5.73768       -1.59800        5.02015
H          7.54838        1.20464       -3.70961
C          7.89522        3.17698       -2.90113
H          8.09078        5.03730       -1.82762
H          8.45791        3.52120       -3.76457
148
TS7-1Ru/entL1	Energy: -3228519.2000800
Ru         1.53182       -0.76524       -0.23903
P          2.72619       -0.72311        1.76664
P          3.09311       -2.24165       -1.14038
N          0.06887       -2.31527        0.06594
N          0.46373       -0.71727       -2.06164
C          4.46810       -1.40919        1.64048
C          5.21048       -0.97799        0.35835
C          4.91286       -1.86375       -0.86050
C          0.76670        0.14965       -3.04860
C          0.07396        0.16986       -4.25300
C         -0.95603       -0.74661       -4.45300
C         -1.26264       -1.64186       -3.43219
C         -0.54288       -1.60658       -2.23386
C         -0.92761       -2.46081       -1.04471
C          3.10236        0.88351        2.64846
C          2.12682        1.45014        3.48277
C          2.42125        2.55338        4.28689
C          3.70149        3.11612        4.27507
C          4.67121        2.58617        3.41545
C          4.36936        1.49013        2.59973
C          2.05011       -1.70048        3.18399
C          2.85592       -2.36376        4.12597
C          2.27373       -3.12307        5.14182
C          0.88215       -3.22921        5.23552
C          0.07183       -2.56538        4.31378
C          0.65773       -1.80474        3.30069
C          3.05065       -4.01692       -0.59550
C          2.61074       -4.31384        0.70541
C          2.63163       -5.62223        1.19353
C          3.09045       -6.66164        0.38438
C          3.54309       -6.38099       -0.90797
C          3.53105       -5.07162       -1.39059
C          2.96958       -2.31548       -2.97729
C          2.12390       -3.23387       -3.62035
C          1.91581       -3.16745       -4.99846
C          2.54173       -2.17651       -5.75716
C          3.35760       -1.23779       -5.12295
C          3.55904       -1.29598       -3.74397
H         -0.51966       -2.23595        0.91002
H          0.55859       -3.19663        0.18122
H          4.39348       -2.50129        1.68573
H          5.02825       -1.09992        2.52812
H          4.96887        0.05391        0.09566
H          6.29179       -1.02504        0.54731
H          5.41812       -2.83242       -0.76715
H          5.30344       -1.38132       -1.75939
H          1.58845        0.82817       -2.85248
H          0.36408        0.87856       -5.02244
H         -1.51180       -0.76935       -5.38636
H         -2.06132       -2.36170       -3.55849
H         -1.83431       -2.01327       -0.63019
H          1.13410        1.01778        3.53250
H          1.64833        2.95379        4.93450
H          3.94627        3.94168        4.94059
H          5.67613        3.00499        3.39530
H          5.13664        1.12379        1.93079
H          3.93789       -2.29575        4.07574
H          2.90932       -3.63550        5.86011
H          0.43484       -3.83215        6.02173
H         -1.01021       -2.64971        4.33524
H          0.01552       -1.29911        2.59224
H          2.24988       -3.52464        1.35573
H          2.27919       -5.81864        2.20223
H          3.09863       -7.68262        0.75612
H          3.91071       -7.18354       -1.54225
H          3.89549       -4.87118       -2.39360
H          1.62289       -4.00671       -3.04459
H          1.25945       -3.88961       -5.47702
H          2.38219       -2.12795       -6.83108
H          3.82453       -0.44292       -5.69921
H          4.12922       -0.51300       -3.25459
C         -1.32391       -3.93545       -1.42361
C         -2.85860       -4.04601       -1.50952
C         -0.81318       -4.99675       -0.43610
H         -0.89073       -4.16011       -2.40907
H         -3.28538       -3.89143       -0.51219
H         -3.15717       -5.03599       -1.87407
H         -3.30074       -3.29561       -2.17444
H         -1.22382       -5.97454       -0.71338
H         -1.14681       -4.76689        0.58230
H          0.27686       -5.09841       -0.44604
O          3.00329        0.65270       -0.98114
P          3.15155        2.18991       -1.08526
O          4.50130        2.74782       -0.60136
O          2.07096        2.84555       -0.00551
O          2.75615        2.70792       -2.49290
K          4.78010        4.42441       -2.66409
K          3.39890        4.62971        1.24200
H          1.13952        2.53206       -0.16232
K          0.58347        4.23422       -2.17560
Cl         2.82267        6.42431       -1.31842
O         -0.41547        2.38927       -0.63811
C         -0.86882        1.54200        0.20415
H          0.30362        0.39263        0.34759
C         -0.90547        1.94205        1.66551
C         -2.01401        0.66496       -0.26215
C         -0.53893        3.24807        2.01752
C         -1.40407        1.08697        2.65971
C         -3.29248        1.51250       -0.48553
H         -1.72283        0.21894       -1.20934
H         -2.20129       -0.14067        0.44965
C         -0.66707        3.69563        3.33194
H         -0.18241        3.91551        1.24041
C         -1.51532        1.52871        3.97748
H         -1.72161        0.07721        2.41801
H         -3.32782        1.85742       -1.52482
H         -3.29962        2.39847        0.15450
C         -4.56524        0.70636       -0.19561
C         -1.15311        2.83460        4.31922
H         -0.40200        4.72023        3.58469
H         -1.90703        0.85189        4.73123
N         -5.75481        1.39481       -0.75222
C         -4.82107        0.70645        1.33587
C         -4.57815       -0.71633       -0.82055
H         -1.26283        3.18268        5.34336
C         -6.53764        0.52794       -1.28754
O         -4.47438        1.60851        2.07039
O         -5.53235       -0.36613        1.69484
H         -3.93599       -0.71239       -1.71033
H         -4.20985       -1.47753       -0.13092
C         -6.04362       -0.91068       -1.23894
C         -7.83519        0.92083       -1.87514
C         -5.98034       -0.58147        3.08315
H         -6.16124       -1.42972       -2.19696
H         -6.61009       -1.47086       -0.48542
C         -8.21194        2.27568       -1.91404
C         -8.71642       -0.04073       -2.39338
C         -4.80831       -0.51678        4.06826
C         -6.54098       -2.00290        3.01742
C         -7.06599        0.45074        3.39537
H         -7.52822        3.01154       -1.50379
C         -9.43320        2.65402       -2.46205
H         -8.44881       -1.09262       -2.36372
C         -9.94349        0.34014       -2.93970
H         -3.99676       -1.16048        3.71638
H         -5.15223       -0.87757        5.04542
H         -4.43628        0.50241        4.17658
H         -7.34780       -2.06456        2.27830
H         -6.94042       -2.29716        3.99415
H         -5.74458       -2.69738        2.73210
H         -6.64665        1.45961        3.38356
H         -7.48994        0.25640        4.38724
H         -7.87208        0.39350        2.65540
H         -9.71156        3.70450       -2.48617
C        -10.30450        1.68744       -2.97790
H        -10.61656       -0.41673       -3.33393
H        -11.25923        1.98479       -3.40398
Cl        -2.52180       -2.44507        1.91524
148
TS7-1'Ru/entL1	Energy: -3228521.3511197
Ru        -1.75417       -0.26638        0.12544
P         -1.61710       -0.76428       -2.17812
P         -4.08992       -0.38965       -0.03977
N         -1.37993       -2.21320        0.95212
N         -1.90723        0.12863        2.18843
C         -3.23886       -0.56961       -3.09152
C         -4.00336        0.71245       -2.71742
C         -4.88725        0.53344       -1.47578
C         -2.18222        1.35617        2.66931
C         -2.38263        1.58770        4.02433
C         -2.27112        0.52021        4.91092
C         -1.94048       -0.73659        4.41197
C         -1.76234       -0.91443        3.03892
C         -1.31496       -2.23799        2.44887
C         -0.47885        0.14793       -3.34581
C          0.90451       -0.05842       -3.23583
C          1.80188        0.53001       -4.12856
C          1.32581        1.32144       -5.17895
C         -0.05104        1.54030       -5.30232
C         -0.94323        0.97367       -4.38289
C         -1.19776       -2.51592       -2.62987
C         -1.89134       -3.25168       -3.60880
C         -1.60211       -4.60030       -3.82231
C         -0.61881       -5.23998       -3.06237
C          0.09145       -4.51556       -2.10500
C         -0.18892       -3.16228       -1.90458
C         -4.92068       -2.04233       -0.19810
C         -4.18479       -3.11902       -0.71864
C         -4.76964       -4.37376       -0.90312
C         -6.10792       -4.57462       -0.56420
C         -6.86029       -3.50812       -0.06353
C         -6.27570       -2.25284        0.10953
C         -4.94169        0.41616        1.39161
C         -5.41033       -0.31011        2.49633
C         -5.94077        0.34336        3.61021
C         -6.01212        1.73676        3.64046
C         -5.52955        2.47119        2.55565
C         -4.98773        1.82077        1.44749
H         -0.48885       -2.63030        0.64536
H         -2.10237       -2.85973        0.64597
H         -3.84870       -1.44730       -2.85296
H         -3.04693       -0.61757       -4.16730
H         -3.32493        1.55188       -2.54872
H         -4.65705        0.99351       -3.55493
H         -5.79563       -0.02765       -1.72733
H         -5.20003        1.51331       -1.11197
H         -2.23888        2.14403        1.92716
H         -2.62546        2.58881        4.36434
H         -2.41927        0.66295        5.97763
H         -1.81015       -1.57749        5.08305
H         -0.24817       -2.32618        2.67481
H          1.29822       -0.70274       -2.45905
H          2.86190        0.34423       -3.99812
H          2.01701        1.74246       -5.90599
H         -0.44119        2.12676       -6.13379
H         -2.00001        1.18393       -4.49660
H         -2.66697       -2.78970       -4.20884
H         -2.15306       -5.15198       -4.58040
H         -0.40989       -6.29555       -3.21717
H          0.84923       -4.97773       -1.48089
H          0.38897       -2.63203       -1.15616
H         -3.15201       -2.97938       -1.01525
H         -4.17276       -5.18309       -1.31451
H         -6.56600       -5.55110       -0.69625
H         -7.90752       -3.65256        0.18956
H         -6.87679       -1.43401        0.49378
H         -5.36995       -1.39257        2.48987
H         -6.30006       -0.24143        4.45315
H         -6.43011        2.24502        4.50553
H         -5.55441        3.55809        2.57857
H         -4.54035        2.40332        0.64966
C         -1.98804       -3.49336        3.07115
C         -1.47396       -4.78592        2.41539
C         -3.52175       -3.44249        3.06118
H         -1.65949       -3.51516        4.11941
H         -1.88801       -4.91589        1.40721
H         -1.79185       -5.65276        3.00648
H         -0.38422       -4.78900        2.31904
H         -3.93331       -4.35138        3.51498
H         -3.91583       -3.38318        2.04048
H         -3.89940       -2.58201        3.62159
O         -2.31200        1.76988       -0.33317
P         -1.63748        3.10040       -0.74417
O         -2.23690        3.75085       -2.00832
O         -0.08839        2.73745       -1.22597
O         -1.55089        4.08558        0.44660
K         -2.42367        6.18605       -0.92773
K          0.14781        4.11041       -3.39673
H          0.42324        2.25520       -0.51299
K          1.04903        4.57469        0.80944
Cl         0.57157        6.67229       -1.58150
H         -0.02380        0.06122        0.48744
C          1.32409        0.73438        1.08996
O          1.22487        1.98707        0.84587
C          1.30038        0.35640        2.55862
C          2.25603       -0.06537        0.18754
C          1.70779       -0.90384        3.01869
C          0.99051        1.34490        3.50407
C          3.71767        0.37278        0.44225
H          2.12152       -1.14192        0.32205
H          1.99844        0.17739       -0.83932
C          1.80885       -1.16179        4.38753
H          1.91451       -1.70740        2.31875
C          1.08854        1.08912        4.86991
H          0.66475        2.31522        3.14801
H          3.86127        0.62777        1.49968
H          3.93089        1.27645       -0.13549
C          4.78147       -0.69650        0.10377
C          1.50591       -0.16711        5.31904
H          2.12659       -2.14784        4.71678
H          0.83296        1.86717        5.58532
N          6.10384       -0.02211        0.14227
C          4.56455       -1.20048       -1.33400
C          4.86214       -1.81089        1.18157
H          1.59026       -0.36723        6.38451
C          6.68330       -0.30457        1.25381
O          3.99934       -0.54486       -2.19114
O          5.08236       -2.41688       -1.51754
H          3.89755       -2.03863        1.63227
H          5.22778       -2.73327        0.73006
C          5.91039       -1.25407        2.15711
C          7.98491        0.29213        1.61930
C          4.77357       -3.22608       -2.71021
H          5.45941       -0.69587        2.99006
H          6.54311       -2.03128        2.59884
C          8.66859        1.11267        0.70382
C          8.55811        0.06140        2.87931
C          3.25489       -3.37697       -2.83380
C          5.41926       -4.56901       -2.36417
C          5.42075       -2.59963       -3.94693
H          8.21702        1.28812       -0.26707
C          9.89260        1.68084        1.04159
H          8.04353       -0.56481        3.60184
C          9.78463        0.63569        3.21846
H          2.83041       -3.62044       -1.85418
H          3.01802       -4.18902       -3.53006
H          2.78552       -2.46331       -3.20151
H          6.49173       -4.44348       -2.18139
H          5.28481       -5.27454       -3.19112
H          4.95762       -4.98865       -1.46486
H          4.97770       -1.62656       -4.16415
H          5.27347       -3.25850       -4.81048
H          6.49734       -2.47119       -3.78984
H         10.41197        2.31022        0.32345
C         10.45598        1.44488        2.30112
H         10.21479        0.44894        4.19894
H         11.41241        1.88978        2.56337
Cl         1.64411       -3.66978        0.89171
125
TS6-2Cu	Energy: -2465735.8219150
Cu        -0.79719       -0.11990       -0.43277
Fe        -5.12210       -0.09271        0.00350
P         -2.09133        1.65835       -0.25772
C         -3.76993        1.23017       -0.80484
C         -4.10134        0.18673       -1.75649
C         -5.51006        0.25355       -2.01069
H         -6.05644       -0.42399       -2.65127
C         -6.04957        1.31304       -1.23283
H         -7.09573        1.58146       -1.17022
C         -4.98876        1.91520       -0.49734
H         -5.07912        2.73204        0.20591
C         -4.24375       -1.25833        1.47393
H         -3.17554       -1.32666        1.63671
C         -5.01326       -2.07959        0.59361
H         -4.63111       -2.87560       -0.03052
C         -6.36544       -1.63000        0.63654
H         -7.18413       -2.02541        0.04988
C         -6.43708       -0.53210        1.54548
H         -7.32017        0.05245        1.76790
C         -5.12801       -0.30100        2.06245
H         -4.84600        0.49053        2.74288
O         -3.74090       -1.61791       -3.26730
C         -3.20604       -0.81921       -2.31616
N         -1.97981       -1.04094       -1.98444
C         -1.53870       -2.25395       -2.69744
C         -2.63806       -2.41463       -3.78177
H         -2.99172       -3.43756       -3.91228
H         -2.34389       -1.98831       -4.74655
C         -1.60009        3.03127       -1.37767
C         -2.48201        3.61456       -2.30046
H         -3.50880        3.26999       -2.37115
C         -2.04137        4.64044       -3.14015
H         -2.73010        5.08240       -3.85488
C         -0.72441        5.09915       -3.05866
H         -0.38750        5.90116       -3.71007
C          0.15517        4.51996       -2.13944
H          1.18423        4.86180       -2.06243
C         -0.27139        3.48438       -1.30745
H          0.46243        3.03824       -0.63797
C         -2.37387        2.47448        1.36911
C         -2.36105        1.66334        2.51935
H         -2.20050        0.59423        2.41895
C         -2.53763        2.22664        3.78548
H         -2.53719        1.58806        4.66547
C         -2.71584        3.60839        3.91738
H         -2.84955        4.04907        4.90123
C         -2.72118        4.41998        2.78008
H         -2.85752        5.49320        2.87871
C         -2.55210        3.85844        1.51087
H         -2.54893        4.49744        0.63279
H         -0.55964       -2.06460       -3.14832
C         -1.45011       -3.46455       -1.77763
C         -0.90171       -4.65655       -2.26765
C         -1.95237       -3.43910       -0.47426
C         -0.87170       -5.80445       -1.47425
H         -0.49413       -4.68792       -3.27639
C         -1.93873       -4.58927        0.31761
H         -2.33506       -2.50814       -0.07801
C         -1.40008       -5.77705       -0.18007
H         -0.43900       -6.72027       -1.86689
H         -2.34681       -4.55005        1.32312
H         -1.38460       -6.67254        0.43452
O          5.02513       -0.23402       -1.37349
O         -0.66662       -1.20143        2.09849
O          0.61211       -2.89541        2.89777
N          0.80854       -1.20337       -0.29321
C          1.82958       -1.43398       -1.17379
C          0.26849       -1.99210        1.98037
C          1.29597        0.56039       -2.62525
H          0.72881        0.98856       -1.80822
C          4.56916       -0.97407       -0.46509
C          2.63663       -1.32998        1.31505
H          2.45039       -0.56014        2.07530
H          3.23636       -2.10226        1.79467
C         -0.05001       -2.98258        4.21704
C          5.38102       -2.18758       -0.10576
C          1.94391       -0.67557       -2.44361
C          1.24426       -1.98960        0.83335
C          1.61657       -3.37206        0.22852
H          2.35277       -3.91091        0.82944
H          0.72801       -3.99617        0.13304
C          2.15353       -2.94187       -1.15645
H          3.21108       -3.17223       -1.29186
H          1.59883       -3.43365       -1.96426
C          3.25731       -0.71886        0.08262
H          2.94902        0.30863       -0.08506
C          5.92411       -2.95119       -1.15236
H          5.72821       -2.64274       -2.17503
C          1.41342        1.27236       -3.81892
H          0.88302        2.21537       -3.92799
C          5.67923       -2.54646        1.21674
H          5.32398       -1.93031        2.03689
C          2.75390       -1.15364       -3.48850
H          3.28713       -2.09072       -3.36997
C          2.21504        0.77598       -4.85610
H          2.30475        1.32214       -5.79172
C          2.89072       -0.43551       -4.67954
H          3.52023       -0.82856       -5.47341
C          6.47446       -3.66258        1.48682
H          6.70969       -3.92082        2.51582
C          6.97157       -4.43942        0.43922
H          7.58145       -5.31346        0.65042
C          6.69683       -4.07838       -0.88377
H          7.09508       -4.67051       -1.70332
C          0.07170       -1.64183        4.95053
H          1.11361       -1.30093        4.93965
H         -0.23220       -1.76977        5.99472
H         -0.56350       -0.88001        4.49426
C          0.76925       -4.06334        4.92277
H          0.73754       -4.99765        4.35404
H          0.36538       -4.24855        5.92314
H          1.81467       -3.75333        5.01859
C         -1.50419       -3.42242        4.03787
H         -2.08280       -2.67161        3.49680
H         -1.96311       -3.57918        5.01993
H         -1.54397       -4.36776        3.48815
H          4.22040        1.17403        1.48837
O          3.76904        1.86719        1.99945
P          3.28451        3.12102        0.95909
O          4.55674        3.72562        0.33142
O          2.54972        4.03841        1.95204
O          2.36318        2.43553       -0.07294
K          4.27770        2.25687       -1.98728
K          0.89212        1.75144        2.22795
K          4.56265        5.69331        2.06907
125
TS6-1Cu	Energy: -2465741.9962567
Cu        -0.77683       -0.50628       -0.14667
Fe        -4.78425        0.74178       -1.00540
P         -1.34457        1.22155       -1.41302
C         -3.02014        0.89153       -2.05172
C         -3.61012       -0.42611       -2.20315
C         -4.89969       -0.26612       -2.81482
H         -5.58971       -1.07072       -3.02405
C         -5.11520        1.11922       -3.03340
H         -6.01652        1.56360       -3.43412
C         -3.97144        1.82929       -2.56761
H         -3.85200        2.90370       -2.55808
C         -4.39178        0.82376        1.02385
H         -3.40183        0.76451        1.44634
C         -5.22766       -0.29518        0.72946
H         -4.97104       -1.33472        0.88957
C         -6.42793        0.19176        0.13026
H         -7.24592       -0.41174       -0.24058
C         -6.33381        1.61528        0.05493
H         -7.06904        2.27643       -0.38489
C         -5.07556        2.00549        0.60494
H         -4.68145        3.01204        0.65292
O         -3.79199       -2.78301       -2.20369
C         -3.09112       -1.71416       -1.75739
N         -2.07128       -1.95528       -1.00121
C         -1.92330       -3.42637       -0.90717
C         -3.24578       -3.94440       -1.53032
H         -3.96471       -4.26510       -0.76937
H         -3.11115       -4.73526       -2.26971
C         -0.34018        1.40618       -2.94329
C         -0.86682        1.80032       -4.18412
H         -1.91521        2.06797       -4.27743
C         -0.04924        1.81891       -5.31710
H         -0.46522        2.12526       -6.27327
C          1.28721        1.41409       -5.23102
H          1.90355        1.39268       -6.12638
C          1.81846        1.00922       -4.00181
H          2.82894        0.61223       -3.89935
C          1.00979        1.02735       -2.86005
H          1.45181        0.72183       -1.91141
C         -1.51751        2.89919       -0.68829
C         -1.58939        2.99325        0.70939
H         -1.47190        2.09501        1.30780
C         -1.80285        4.22793        1.32370
H         -1.85239        4.29001        2.40724
C         -1.93580        5.38117        0.54660
H         -2.09867        6.34335        1.02369
C         -1.83891        5.29947       -0.84635
H         -1.92594        6.19767       -1.45164
C         -1.62503        4.06450       -1.46299
H         -1.53451        4.00787       -2.54450
H         -1.06551       -3.70764       -1.52981
C         -1.69354       -3.94601        0.49537
C         -1.04587       -5.17440        0.67467
C         -2.14732       -3.24704        1.61759
C         -0.83077       -5.68665        1.95478
H         -0.68911       -5.72142       -0.19370
C         -1.92408       -3.75298        2.90000
H         -2.63314       -2.28692        1.48722
C         -1.26213       -4.97047        3.07404
H         -0.32491       -6.64055        2.07792
H         -2.26373       -3.19248        3.76390
H         -1.09128       -5.36196        4.07303
O          4.84518        1.83509        2.55945
O         -1.59188       -0.19104        2.16568
O         -0.76519       -0.55738        4.24160
N          0.64393       -1.28791        1.01690
C          1.45003       -2.27676        0.82004
C         -0.68570       -0.53008        2.91795
C          1.38957       -2.24152       -1.67679
H          1.31920       -1.16728       -1.63043
C          3.63569        1.83717        2.22967
C          1.40233        0.58975        2.51960
H          0.79861        1.27303        1.91617
H          1.27720        0.90057        3.56745
C         -1.88264        0.09271        4.98328
C          3.05214        3.16289        1.80081
C          1.56437       -2.95748       -0.48254
C          0.72921       -0.81628        2.41851
C          1.48970       -1.93838        3.17090
H          2.14659       -1.53903        3.94608
H          0.77447       -2.61441        3.64772
C          2.23795       -2.67448        2.04291
H          3.26505       -2.32749        1.87107
H          2.26713       -3.75804        2.19184
C          3.61999        4.33996        2.31340
H          4.42185        4.24937        3.03897
C          1.39393       -2.89571       -2.90869
H          1.27269       -2.31161       -3.81592
C          2.03627        3.27173        0.83327
H          1.61555        2.37495        0.39015
C          1.80691       -4.34181       -0.54981
H          1.94489       -4.91439        0.36095
C          1.58707       -4.28045       -2.96676
H          1.57219       -4.79743       -3.92313
C          1.80916       -5.00069       -1.78237
H          1.95913       -6.07692       -1.81816
C          1.59638        4.52618        0.39905
H          0.80368        4.59067       -0.33961
C          2.16043        5.68938        0.93132
H          1.80673        6.66417        0.60568
C          3.17252        5.59216        1.89229
H          3.61369        6.49316        2.31034
C         -1.96625        1.56739        4.57701
H         -0.97728        2.03449        4.63460
H         -2.63339        2.09160        5.26898
H         -2.35910        1.68673        3.56593
C         -1.42778       -0.05134        6.43457
H         -1.29013       -1.10668        6.68976
H         -2.18061        0.37396        7.10561
H         -0.47975        0.47110        6.59594
C         -3.19553       -0.65067        4.73598
H         -3.47865       -0.62202        3.68272
H         -3.99015       -0.17573        5.32139
H         -3.11826       -1.69200        5.06334
C          2.86742        0.61818        2.10109
H          2.91237        0.42661        0.75619
O          2.92205        0.35006       -0.51018
P          4.31011       -0.31944       -1.03041
O          4.65246       -1.54008       -0.10068
O          5.41226        0.78007       -0.88814
O          4.07222       -0.74670       -2.49982
K          4.91298       -3.14007       -2.16344
K          3.97914        2.74724       -1.63554
K          6.36073       -0.03796        1.37047
H          3.43470       -0.19676        2.55626
120
TS5Ru	Energy: -2505557.4409215
Ru         0.88533       -0.04554       -0.23655
Cl        -0.55995       -0.52811       -2.17548
Cl         1.28919       -2.55097        2.73592
P          2.71341       -1.06770       -1.27702
P          1.33315        1.88034       -1.25608
N          1.82556        0.26148        1.64124
N         -0.72382        0.79511        0.92525
C          3.39325       -0.15667       -2.75831
C          2.29342        0.46451       -3.63235
C          1.72516        1.79157       -3.09418
C         -1.96899        1.00177        0.45722
C         -2.94419        1.65930        1.19863
C         -2.61256        2.13437        2.46423
C         -1.33517        1.89061        2.96188
C         -0.40717        1.19979        2.17990
C          0.91826        0.73160        2.73215
C          2.40503       -2.77713       -1.88646
C          1.20409       -3.42407       -1.56492
C          0.99451       -4.74392       -1.97295
C          1.97081       -5.42245       -2.70167
C          3.17569       -4.78465       -3.01420
C          3.39429       -3.47216       -2.60118
C          4.22863       -1.32745       -0.24165
C          4.08902       -2.15089        0.88740
C          5.15808       -2.34404        1.76235
C          6.39091       -1.73609        1.51465
C          6.54963       -0.93763        0.38014
C          5.47759       -0.73417       -0.49308
C          2.75921        2.90487       -0.65387
C          3.85846        2.27548       -0.05276
C          4.97551        3.00545        0.35748
C          5.01018        4.38786        0.17272
C          3.93079        5.02751       -0.44287
C          2.81918        4.29369       -0.85984
C         -0.10780        3.03424       -1.17271
C         -0.25240        3.91967       -0.09253
C         -1.41413        4.67680        0.05687
C         -2.45243        4.55992       -0.86956
C         -2.32520        3.67152       -1.93838
C         -1.16768        2.90513       -2.08451
H          2.10965       -0.69127        1.94200
H          2.65257        0.84958        1.59415
H          4.05743        0.63484       -2.39458
H          4.00781       -0.84922       -3.34156
H          1.47597       -0.24668       -3.76812
H          2.71000        0.67118       -4.62672
H          2.42818        2.61187       -3.28278
H          0.80429        2.02197       -3.63350
H         -2.17466        0.61306       -0.53126
H         -3.93251        1.79450        0.77622
H         -3.34142        2.67013        3.06630
H         -1.06320        2.21378        3.96010
H          0.68079       -0.19421        3.27897
H          0.43113       -2.91645       -1.00055
H          0.06215       -5.23695       -1.71187
H          1.80209       -6.44859       -3.01835
H          3.94660       -5.31282       -3.56938
H          4.34936       -2.99913       -2.81674
H          3.13696       -2.62373        1.11595
H          5.01029       -2.96647        2.64012
H          7.22398       -1.88647        2.19654
H          7.50923       -0.47272        0.16729
H          5.63373       -0.10812       -1.36493
H          3.86484        1.20233        0.08208
H          5.81076        2.48412        0.81726
H          5.87262        4.96321        0.49777
H          3.95376        6.10233       -0.60199
H          1.99233        4.80838       -1.33931
H          0.54216        4.01702        0.63941
H         -1.50890        5.35211        0.90288
H         -3.35908        5.14729       -0.75101
H         -3.13398        3.55888       -2.65569
H         -1.11856        2.16724       -2.87704
C          1.62562        1.68369        3.72417
C          2.90288        1.02737        4.27727
C          1.90901        3.07636        3.14198
H          0.94052        1.80541        4.57375
H          3.69792        0.98367        3.52245
H          3.29189        1.60657        5.12204
H          2.70922        0.00190        4.60978
H          2.39873        3.71222        3.88831
H          2.57254        3.02647        2.27109
H          0.98348        3.57231        2.83060
O         -1.39569       -2.49843        0.34976
O         -3.48114       -2.57585        1.24893
N         -3.91429       -0.94282       -1.13999
C         -5.18827       -0.99847       -1.00546
C         -2.60208       -2.46768        0.24066
C         -7.34368        0.21031       -0.57334
H         -7.80267       -0.72915       -0.27940
C         -3.04324       -2.79274        2.64800
C         -6.00212        0.23376       -0.98157
C         -3.34798       -2.29961       -1.09277
C         -4.55275       -3.26769       -1.25152
H         -4.63652       -3.56539       -2.30219
H         -4.45549       -4.17303       -0.64800
C         -5.75999       -2.39888       -0.84390
H         -6.65117       -2.56578       -1.45873
H         -6.04097       -2.55972        0.20425
C         -8.09206        1.38851       -0.52553
H         -9.12867        1.35580       -0.20118
C         -5.42868        1.46296       -1.35866
H         -4.39428        1.47599       -1.68633
C         -7.51119        2.60362       -0.89123
H         -8.09459        3.51979       -0.85532
C         -6.17566        2.63558       -1.30973
H         -5.71791        3.57766       -1.60149
C         -2.21694       -4.07691        2.75162
H         -2.74279       -4.90417        2.25982
H         -2.08812       -4.33314        3.80905
H         -1.22518       -3.94748        2.31513
C         -4.38125       -2.92819        3.37666
H         -4.98429       -2.02301        3.24429
H         -4.21061       -3.08088        4.44733
H         -4.94710       -3.78257        2.98909
C         -2.26604       -1.57005        3.13186
H         -1.29539       -1.51551        2.63895
H         -2.08890       -1.65657        4.20976
H         -2.84079       -0.65841        2.94241
H         -2.59042       -2.39517       -1.87182
128
TS5-2Ru	Energy: -2962214.5560191
Ru        -1.32546       -0.02860       -0.41040
Cl        -3.06514       -4.24396       -0.37115
P         -0.21504       -0.95176        1.52762
P         -2.01779        1.64727        1.02154
N         -3.15359       -1.13952       -0.29215
N         -2.27155        0.41608       -2.33778
C          0.70439        0.31616        2.56953
C          0.69800        1.74301        2.01848
C         -0.64327        2.49299        1.96986
C         -1.72351        1.16725       -3.31674
C         -2.19403        1.18820       -4.62106
C         -3.28216        0.37774       -4.94862
C         -3.84269       -0.40799       -3.95131
C         -3.32544       -0.37238       -2.64875
C         -3.89377       -1.27112       -1.58492
C          0.93594       -2.37273        1.21511
C          2.28054       -2.41195        1.61237
C          2.99321       -3.60881        1.50770
C          2.39268       -4.76438        1.00426
C          1.05765       -4.71885        0.59942
C          0.33095       -3.53215        0.70422
C         -1.18550       -1.83533        2.86637
C         -2.43824       -2.41831        2.65490
C         -3.09453       -3.11245        3.67313
C         -2.50801       -3.24156        4.92961
C         -1.23716       -2.70196        5.14711
C         -0.58014       -2.02093        4.12426
C         -3.15247        1.06347        2.38127
C         -2.70527        0.75235        3.67267
C         -3.57753        0.23428        4.63114
C         -4.91713        0.01037        4.31718
C         -5.38567        0.33450        3.04249
C         -4.51223        0.86308        2.09182
C         -3.05684        3.07359        0.45082
C         -3.69463        3.03462       -0.79374
C         -4.50216        4.09396       -1.21685
C         -4.68353        5.20631       -0.39408
C         -4.06348        5.24783        0.85899
C         -3.26180        4.18786        1.27961
H         -2.93933       -2.13785       -0.07669
H         -3.77774       -0.81182        0.44196
H          0.28771        0.29005        3.57957
H          1.74653       -0.00022        2.62026
H          1.16392        1.70311        1.04074
H          1.37569        2.34187        2.64323
H         -1.00772        2.71794        2.97875
H         -0.48338        3.45349        1.47294
H         -0.86335        1.75296       -3.03092
H         -1.70500        1.81620       -5.35846
H         -3.67616        0.35076       -5.96038
H         -4.67518       -1.06778       -4.16965
H         -3.67956       -2.30563       -1.89349
H          2.80497       -1.53212        1.96176
H          4.02738       -3.63562        1.84976
H          2.95408       -5.69402        0.93964
H          0.56167       -5.60492        0.21395
H         -0.71500       -3.53913        0.40814
H         -2.91484       -2.38575        1.69223
H         -4.06241       -3.55848        3.46425
H         -3.01999       -3.77732        5.72484
H         -0.74689       -2.82585        6.10972
H          0.42569       -1.65680        4.30837
H         -1.66677        0.89011        3.94361
H         -3.19473       -0.02360        5.61388
H         -5.59080       -0.40988        5.05855
H         -6.43105        0.18453        2.78586
H         -4.90357        1.15783        1.12509
H         -3.54884        2.17734       -1.43764
H         -4.98762        4.04607       -2.18823
H         -5.30877        6.03284       -0.72103
H         -4.20670        6.10691        1.50922
H         -2.79412        4.23044        2.25873
C         -5.44663       -1.17984       -1.45655
C         -5.95865       -2.00427       -0.26318
C         -5.99247        0.25531       -1.43110
H         -5.83887       -1.66292       -2.36189
H         -5.76529       -1.49830        0.69137
H         -7.04424       -2.13318       -0.34231
H         -5.47735       -2.98699       -0.22675
H         -7.08125        0.24446       -1.30711
H         -5.57346        0.83355       -0.60410
H         -5.76504        0.80028       -2.35373
O         -0.64681       -1.67458       -1.62024
C          0.47816       -1.45933       -2.13375
O          1.02046       -2.26794       -3.03323
C          1.28262       -0.30508       -1.79051
C          0.27954       -3.37751       -3.68034
N          0.46739        0.79821       -1.25088
C          2.24751        0.28250       -2.82374
H          2.02291       -0.41155       -0.75134
C         -0.02902       -4.48210       -2.67428
C          1.28862       -3.84516       -4.73088
C         -0.98805       -2.82998       -4.34389
C          1.07969        1.91118       -1.50733
H          3.21663       -0.21721       -2.76953
H          1.84439        0.20292       -3.84266
C          2.32633        1.74394       -2.35374
O          2.60758        0.15095        0.32046
H          0.88213       -4.76437       -2.13977
H         -0.40277       -5.36030       -3.21373
H         -0.79170       -4.18207       -1.95296
H          1.53368       -3.03164       -5.42223
H          0.87187       -4.68044       -5.30296
H          2.21234       -4.17849       -4.24723
H         -1.73375       -2.55654       -3.59770
H         -1.41614       -3.60208       -4.99242
H         -0.75374       -1.95233       -4.95765
C          0.76556        3.25737       -0.98714
H          3.19230        1.91872       -1.70159
H          2.35013        2.48391       -3.16431
P          4.17265        0.34922        0.33336
C         -0.44270        3.91336       -1.24120
C          1.77406        3.91780       -0.25506
O          4.51720        1.88907        0.19526
O          4.81292       -0.41960       -0.87743
O          4.73171       -0.19832        1.69443
K          6.14949        1.87423        2.29378
K          6.36993       -1.90356        0.58348
K          6.33723        1.50391       -1.70864
H         -1.22257        3.41692       -1.80342
C         -0.66554        5.20527       -0.75785
H          2.70714        3.39418       -0.03921
C          1.53800        5.19985        0.23741
Cl         8.43635        0.63935        0.47397
H         -1.62003        5.68767       -0.94618
C          0.32174        5.84863       -0.01248
H          2.30709        5.69782        0.82314
H          0.14755        6.84966        0.37383
111
TS5-2bRu	Energy: -2733706.5052162
Ru         0.80722        0.21780       -0.38070
P          1.34223       -1.40725       -1.94178
P          2.60577        1.42160       -1.00141
N          1.65156       -0.59781        1.47693
N          0.14398        1.67018        1.22672
C          1.60285       -0.69476       -3.65591
C          1.99439        0.79212       -3.73571
C          3.12590        1.23638       -2.79175
C         -0.53305        2.80674        0.99201
C         -1.24449        3.46556        1.99305
C         -1.30367        2.88519        3.26084
C         -0.60164        1.70314        3.49848
C          0.15950        1.14129        2.46875
C          1.07797       -0.02965        2.73645
C          0.14305       -2.75637       -2.36086
C          0.47049       -4.11874       -2.30240
C         -0.45010       -5.08630       -2.71123
C         -1.70630       -4.70752       -3.18586
C         -2.03595       -3.35158       -3.24554
C         -1.12430       -2.38005       -2.83486
C          2.88950       -2.32804       -1.54852
C          2.89144       -3.06801       -0.35347
C          4.05607       -3.67934        0.10904
C          5.24152       -3.56740       -0.62369
C          5.24566       -2.85689       -1.82605
C          4.07778       -2.24434       -2.28904
C          4.25965        1.28298       -0.17592
C          4.68461        0.02242        0.27530
C          5.92829       -0.13839        0.88792
C          6.77495        0.95846        1.05133
C          6.37889        2.21148        0.57752
C          5.13532        2.37293       -0.03558
C          2.17868        3.21222       -0.85194
C          2.37554        3.90414        0.35384
C          1.91473        5.21118        0.51110
C          1.23415        5.84547       -0.53042
C          1.01972        5.16167       -1.72899
C          1.48521        3.85504       -1.88900
H          1.54255       -1.62788        1.59816
H          2.65575       -0.44242        1.48348
H          2.31635       -1.33369       -4.18876
H          0.64085       -0.81968       -4.15940
H          1.09056        1.37122       -3.53474
H          2.30212        1.00476       -4.76843
H          3.94992        0.51568       -2.79868
H          3.54560        2.19910       -3.10565
H         -0.50597        3.17195       -0.02368
H         -1.75570        4.39501        1.76369
H         -1.87520        3.35080        4.06047
H         -0.62763        1.22060        4.46963
H          0.49150       -0.83896        3.17918
H          1.44074       -4.43785       -1.94066
H         -0.18088       -6.13744       -2.65369
H         -2.42072       -5.46240       -3.50446
H         -3.00953       -3.04026       -3.61888
H         -1.42107       -1.33824       -2.88658
H          1.99237       -3.17887        0.24671
H          4.01208       -4.22350        1.04806
H          6.15495       -4.03448       -0.26444
H          6.16096       -2.77094       -2.40593
H          4.11490       -1.69490       -3.22365
H          4.05950       -0.84926        0.13161
H          6.22555       -1.12567        1.22873
H          7.74015        0.83797        1.53564
H          7.03893        3.06837        0.68429
H          4.84707        3.35447       -0.39714
H          2.88249        3.41785        1.17942
H          2.08099        5.72924        1.45181
H          0.87246        6.86293       -0.40825
H          0.48855        5.64505       -2.54512
H          1.27840        3.33154       -2.81441
C          2.17211        0.36049        3.78016
C          3.12253       -0.80816        4.08260
C          2.95923        1.62018        3.38686
H          1.62203        0.58592        4.70409
H          3.81783       -0.98393        3.25224
H          3.72910       -0.56970        4.96444
H          2.58016       -1.74282        4.24743
H          3.69116        1.86429        4.16501
H          3.51747        1.46966        2.45641
H          2.30330        2.48796        3.25641
O         -4.67891       -1.31382        0.87403
C         -3.63223       -1.97070        1.21179
H         -2.05211       -4.31156        1.39277
C         -2.80322       -2.59579        0.24649
C         -3.24112       -1.87204        2.66608
Cl         1.27137       -3.47756        2.63122
C         -1.80600       -3.72102        0.50253
H         -3.31441       -2.69551       -0.71516
C         -1.94287       -2.11398        3.14066
C         -4.22285       -1.45914        3.58914
H         -0.77345       -3.38246        0.63709
H         -1.80320       -4.40054       -0.35419
C         -1.63410       -1.94911        4.49322
H         -1.14823       -2.43784        2.48231
C         -3.91234       -1.28239        4.93756
H         -5.23441       -1.29702        3.22780
C         -2.61129       -1.52391        5.39520
H         -0.62414       -2.18247        4.82100
H         -4.68879       -0.97769        5.63601
H         -2.37161       -1.40231        6.44900
O         -0.52715        1.13475       -1.96288
P         -1.96639        0.81732       -1.38853
O         -2.59949        2.05623       -0.71911
O         -1.59430       -0.26511       -0.19749
O         -2.91952        0.20338       -2.43402
K         -4.10029        2.80527       -2.71560
K         -5.23553       -0.94025       -1.67618
K         -4.09976        1.28963        1.30259
Cl        -6.44935        1.87008       -1.05450
H         -2.09844       -1.31608       -0.06064
128
TS5-1Ru	Energy: -2962218.9750160
Ru        -1.32259        0.03162       -0.03161
Cl        -3.41315        5.08450        1.40744
Cl         8.45879       -0.20798       -0.18981
P         -2.74436       -0.73750        1.66146
P         -3.04863        1.25467       -1.08557
N         -1.31757       -1.53783       -1.47385
N          0.05339        0.77167       -1.47747
C         -4.26561        0.30978        1.96021
C         -4.12800        1.78071        1.53526
C         -4.33154        2.02736        0.03671
C          0.59600        2.00044       -1.43093
C          1.59340        2.40952       -2.30078
C          2.04831        1.51383       -3.26210
C          1.45915        0.25700       -3.33459
C          0.46840       -0.09470       -2.42136
C         -0.09914       -1.49657       -2.35267
C         -1.88775       -0.70785        3.30109
C         -1.82870        0.47821        4.04738
C         -1.10155        0.53167        5.23876
C         -0.42029       -0.59477        5.70123
C         -0.47200       -1.78087        4.96509
C         -1.19706       -1.83516        3.77550
C         -3.54348       -2.41805        1.71926
C         -4.19930       -2.83457        2.89167
C         -4.85978       -4.06130        2.94749
C         -4.88143       -4.90112        1.83047
C         -4.23771       -4.50307        0.65900
C         -3.57654       -3.27313        0.60915
C         -4.12099        0.27278       -2.24526
C         -4.56394       -0.98381       -1.80045
C         -5.36866       -1.79866       -2.59730
C         -5.75730       -1.36278       -3.86570
C         -5.35704       -0.10021       -4.30835
C         -4.55316        0.71388       -3.50603
C         -2.40128        2.62469       -2.13017
C         -1.85344        2.34551       -3.39594
C         -1.23798        3.34749       -4.14176
C         -1.14043        4.64347       -3.62521
C         -1.66589        4.92246       -2.36415
C         -2.29548        3.92426       -1.61369
H         -1.31313       -2.44949       -1.01983
H         -2.16067       -1.50027       -2.04800
H         -5.08688       -0.16944        1.41188
H         -4.50999        0.22782        3.02540
H         -3.17012        2.21129        1.83026
H         -4.87865        2.38205        2.05845
H         -5.30670        1.64445       -0.28808
H         -4.32349        3.11221       -0.10929
H          0.19569        2.66413       -0.67960
H          2.00123        3.41015       -2.20987
H          2.85311        1.77942       -3.93850
H          1.80283       -0.46578       -4.06557
H          0.65657       -2.08591       -1.82282
H         -2.33491        1.37131        3.70202
H         -1.07167        1.45864        5.80355
H          0.14465       -0.54998        6.62838
H          0.05149       -2.66668        5.31545
H         -1.23263       -2.76889        3.22495
H         -4.18069       -2.19971        3.77251
H         -5.35722       -4.36274        3.86534
H         -5.39505       -5.85748        1.87537
H         -4.24348       -5.14610       -0.21736
H         -3.08030       -2.98731       -0.30811
H         -4.28983       -1.32143       -0.80935
H         -5.69266       -2.76564       -2.22038
H         -6.37792       -1.99308       -4.49674
H         -5.67471        0.25950       -5.28350
H         -4.26549        1.69485       -3.86675
H         -1.89297        1.33892       -3.79734
H         -0.82076        3.11159       -5.11745
H         -0.65482        5.42540       -4.20400
H         -1.59913        5.92098       -1.94076
H         -2.67979        4.19529       -0.62655
C         -0.36612       -2.17069       -3.72287
C         -0.89682       -3.60156       -3.54179
C         -1.29492       -1.34771       -4.62923
H          0.60922       -2.25024       -4.21983
H         -1.92005       -3.60482       -3.14418
H         -0.92857       -4.11913       -4.50683
H         -0.26732       -4.18183       -2.85974
H         -1.45877       -1.86767       -5.57960
H         -2.28211       -1.18965       -4.17602
H         -0.86669       -0.36550       -4.84951
O         -0.84260        1.70295        1.24226
O          0.85760        2.50205        2.52220
N          0.36182       -0.74711        1.04849
C          1.05198       -1.81426        1.27098
C          0.28882        1.56791        1.78804
C         -0.29780       -3.86643        0.66324
H         -1.13027       -3.50247        1.25005
C          0.36126        3.90177        2.67920
C          0.87830       -3.11102        0.58809
C          1.11202        0.39249        1.57862
C          2.05846       -0.13517        2.65949
H          2.99941        0.41767        2.63903
H          1.60153       -0.07734        3.65355
C          2.23257       -1.59705        2.19710
H          3.15299       -1.74418        1.61705
H          2.21078       -2.32858        3.01592
C         -0.39984       -5.09149       -0.00038
H         -1.32094       -5.66404        0.07321
C          1.97219       -3.59454       -0.15928
H          2.87946       -2.98810       -0.23867
C          0.68218       -5.57405       -0.74007
H          0.60974       -6.53009       -1.25222
C          1.85923       -4.82019       -0.81817
H          2.69930       -5.19134       -1.40094
C          0.14738        4.54872        1.31267
H          1.03915        4.41357        0.68770
H         -0.03000        5.61910        1.45130
H         -0.74049        4.15573        0.81974
C          1.53322        4.54811        3.41967
H          1.71725        4.03640        4.37030
H          1.30351        5.59829        3.62544
H          2.44603        4.49635        2.81632
C         -0.90264        3.90517        3.53142
H         -1.75124        3.49489        2.98572
H         -1.17744        4.93699        3.76659
H         -0.72593        3.35682        4.46312
H          1.88012        0.50053        0.58112
O          2.57331       -0.05671       -0.49318
P          4.14247       -0.10896       -0.41400
O          4.59997       -1.60775       -0.13332
O          4.65041        0.79248        0.77312
O          4.77626        0.37550       -1.76699
K          6.36638       -1.64947       -2.08064
K          6.33321        2.16235       -0.65755
K          6.18865       -0.97649        1.88588
125
TS5-1'Cu	Energy: -2465736.8167434
Cu         0.15747       -0.79290        0.24543
O         -3.53141        2.90633       -0.95347
O         -0.79836       -1.70997        2.18356
O         -2.76954       -2.78458        2.60961
N         -1.74946       -1.09758       -0.36177
C         -2.39561       -1.03414       -1.49602
C         -1.95226       -2.03274        1.85018
C         -0.41213       -0.54163       -2.97030
H          0.24876       -0.90497       -2.19055
C         -3.95263        1.97503       -0.19092
C         -3.28348        0.25800        1.58758
H         -2.59680        0.15345        2.42618
H         -4.27857       -0.12165        1.79320
C         -2.36248       -3.27364        3.93780
C         -5.37929        1.54954       -0.36906
C         -1.80779       -0.57409       -2.75427
C         -2.60663       -1.54029        0.65910
C         -3.85762       -2.14578        0.03585
H         -4.77559       -1.89080        0.56967
H         -3.78697       -3.23863        0.01466
C         -3.81704       -1.55940       -1.39378
H         -4.54879       -0.75421       -1.52032
H         -4.01090       -2.30528       -2.17223
C         -3.08140        1.36929        0.75360
H         -2.06171        1.74424        0.67932
C         -5.88935        1.48226       -1.67688
H         -5.24000        1.76433       -2.50037
C          0.11759       -0.08492       -4.17605
H          1.19491       -0.08588       -4.32378
C         -6.23349        1.24148        0.70090
H         -5.87748        1.35217        1.72004
C         -2.65063       -0.15938       -3.80816
H         -3.72770       -0.18418       -3.67485
C         -0.73134        0.34549       -5.20533
H         -0.31867        0.68710       -6.15038
C         -2.11714        0.30153       -5.01474
H         -2.78598        0.61632       -5.81119
C         -7.55060        0.84276        0.46711
H         -8.20408        0.62209        1.30678
C         -8.03273        0.74021       -0.83970
H         -9.05644        0.42452       -1.02029
C         -7.19859        1.06692       -1.91284
H         -7.57387        1.00857       -2.93112
C         -2.06871       -2.08924        4.86579
H         -2.92308       -1.40291        4.87592
H         -1.91317       -2.45458        5.88682
H         -1.17886       -1.54522        4.54460
C         -3.60399       -4.03482        4.40479
H         -3.83897       -4.84795        3.71061
H         -3.43364       -4.46204        5.39811
H         -4.46817       -3.36497        4.45567
C         -1.16326       -4.21831        3.80075
H         -0.27354       -3.68065        3.46913
H         -0.95320       -4.68969        4.76689
H         -1.39225       -5.01135        3.07957
H         -2.40106        4.08439        0.07309
O         -1.76058        4.54423        0.66288
P         -0.18124        4.13943        0.24841
O          0.09500        4.68204       -1.17251
O          0.64696        4.81850        1.35641
O         -0.16014        2.59309        0.31357
K         -1.26731        2.76498       -2.34653
K         -1.19664        3.06733        2.91736
K          1.99585        6.24045       -0.35625
P          1.91129        0.45497        0.78334
C          3.34688       -0.69951        0.95287
C          1.82360        1.07381        2.51719
C          2.65220        1.78161       -0.26026
C          3.30751       -2.15403        0.94036
C          4.70897       -0.34419        1.22145
C          1.56564        0.10723        3.50662
C          1.93308        2.42162        2.88693
C          2.19911        1.87881       -1.58228
C          3.70269        2.61456        0.15009
Fe         4.56210       -1.47465       -0.51236
C          4.63257       -2.64253        1.20007
C          2.20358       -3.04485        0.60954
C          5.48752       -1.52526        1.36829
H          5.09740        0.66139        1.26762
H          1.43040       -0.93260        3.22409
C          1.44726        0.47846        4.84611
C          1.83157        2.78574        4.23671
H          2.01042        3.20234        2.13823
H          1.37585        1.24661       -1.89685
C          2.78897        2.76186       -2.48390
C          4.30660        3.49705       -0.75335
H          4.06345        2.57919        1.17219
C          3.71276       -1.11684       -2.35574
H          4.91430       -3.68541        1.21412
O          2.44734       -4.35988        0.83831
N          1.05078       -2.73743        0.12450
H          6.55665       -1.56274        1.52942
H          1.24762       -0.27985        5.59840
C          1.59329        1.81992        5.21911
H          1.93529        3.83335        4.51056
H          2.42853        2.81304       -3.50810
C          3.85648        3.56926       -2.07636
H          5.14874        4.10428       -0.42762
H          2.69292       -0.78126       -2.47914
C          4.14134       -2.47648       -2.27150
C          4.85747       -0.28006       -2.17447
C          1.31923       -5.08349        0.28471
C          0.25680       -3.98174        0.04056
H          1.52441        2.10680        6.26521
H          4.34377        4.23265       -2.78694
H          3.50458       -3.35002       -2.32487
C          5.54829       -2.48180       -2.03671
C          5.98982       -1.12516       -1.97785
H          4.85241        0.80047       -2.14199
H          1.64308       -5.56109       -0.64605
H          1.01504       -5.84406        1.00525
H         -0.46350       -3.96159        0.86516
C         -0.49327       -4.13738       -1.26156
H          6.16368       -3.35890       -1.88627
H          7.00044       -0.79603       -1.77482
C         -1.77515       -4.69705       -1.26636
C          0.08897       -3.76119       -2.47699
C         -2.47280       -4.86459       -2.46433
H         -2.23144       -4.99613       -0.32554
C         -0.60665       -3.92160       -3.67537
H          1.07880       -3.31365       -2.47633
C         -1.89102       -4.47116       -3.67209
H         -3.46933       -5.29748       -2.45305
H         -0.15152       -3.60546       -4.60968
H         -2.43411       -4.59363       -4.60479
125
TS5-1Cu	Energy: -2465743.1280893
Cu        -1.25773        0.19519        0.50248
Fe        -4.57389       -2.04231       -0.91770
P         -1.18091       -1.95028       -0.00241
C         -2.88706       -2.57585        0.12909
C         -3.90327       -2.02603        1.01080
C         -5.06570       -2.86324        0.91901
H         -5.99672       -2.69109        1.43995
C         -4.78325       -3.90846       -0.00052
H         -5.47893       -4.67267       -0.32062
C         -3.45328       -3.73767       -0.48135
H         -2.95655       -4.35439       -1.21808
C         -4.17435       -0.40761       -2.12095
H         -3.28157        0.19217       -2.03731
C         -5.37206       -0.18945       -1.37629
H         -5.52651        0.59527       -0.64672
C         -6.30130       -1.21842       -1.71336
H         -7.28730       -1.35209       -1.28816
C         -5.67715       -2.07572       -2.67009
H         -6.10942       -2.97220       -3.09506
C         -4.36352       -1.57569       -2.92074
H         -3.62172       -2.02845       -3.56529
O         -4.81981       -0.64851        2.72146
C         -3.80490       -0.83558        1.84539
N         -2.84863        0.03198        1.86709
C         -3.10883        0.95559        2.99672
C         -4.58831        0.65165        3.33150
H         -5.27130        1.37123        2.86733
H         -4.80192        0.56920        4.39752
C         -0.27164       -3.03315        1.17273
C         -0.91648       -3.63001        2.26853
H         -1.99450       -3.55945        2.37903
C         -0.17179       -4.32583        3.22537
H         -0.68086       -4.79012        4.06583
C          1.21615       -4.43714        3.09671
H          1.78746       -4.98762        3.83986
C          1.85894       -3.84286        2.00663
H          2.93768       -3.91106        1.87800
C          1.12178       -3.13847        1.05293
H          1.67452       -2.66155        0.24697
C         -0.65194       -2.45084       -1.69041
C         -0.77287       -1.47869       -2.69924
H         -1.13006       -0.48606       -2.43795
C         -0.43782       -1.78464       -4.02151
H         -0.56087       -1.03292       -4.79748
C          0.04389       -3.06101       -4.34346
H          0.29275       -3.30700       -5.37267
C          0.19217       -4.02376       -3.33745
H          0.56879       -5.01312       -3.58241
C         -0.15823       -3.72269       -2.01711
H         -0.03556       -4.47188       -1.24068
H         -2.45556        0.64242        3.82206
C         -2.82201        2.40443        2.67947
C         -2.10209        3.18988        3.58504
C         -3.27500        2.97764        1.48467
C         -1.84781        4.53565        3.31078
H         -1.72841        2.74489        4.50421
C         -3.01770        4.31950        1.20676
H         -3.79123        2.36019        0.75524
C         -2.30797        5.10353        2.12103
H         -1.29122        5.13701        4.02425
H         -3.35767        4.75146        0.27087
H         -2.11080        6.14953        1.90347
O          4.39592        1.42844        0.31391
O         -1.91684        1.57481       -1.19157
O         -1.32615        3.66239       -1.91305
N         -0.05226        1.76973        0.83161
C          0.76675        2.16083        1.77076
C         -1.20398        2.59780       -1.10582
C          0.58325        0.07002        3.17489
H         -0.11278       -0.35659        2.46200
C          3.58676        1.96076       -0.50965
C          1.28303        1.82909       -1.58924
H          0.56693        1.10995       -1.98270
H          1.36365        2.74126       -2.17181
C         -2.21695        3.66866       -3.08602
C          3.95317        3.32051       -1.03284
C          1.10603        1.36471        2.95098
C         -0.07426        2.69400       -0.21832
C          0.59503        3.98911        0.21985
H          1.31058        4.36690       -0.51391
H         -0.15411        4.76866        0.38803
C          1.28364        3.57186        1.54181
H          2.37550        3.59553        1.46706
H          1.00164        4.21886        2.38178
C          2.38811        1.30016       -0.90248
H          2.29425        0.29653       -0.49498
C          4.54857        4.23583       -0.15041
H          4.73830        3.92249        0.87152
C          0.96529       -0.68250        4.28297
H          0.55666       -1.68124        4.41027
C          3.77024        3.69980       -2.37213
H          3.36818        2.98187       -3.08030
C          2.01905        1.87648        3.90002
H          2.43843        2.86810        3.76542
C          1.87795       -0.16168        5.21133
H          2.17029       -0.74400        6.08077
C          2.39768        1.12249        5.01433
H          3.09461        1.54432        5.73378
C          4.13522        4.97426       -2.80726
H          3.99903        5.24901       -3.84986
C          4.68411        5.89152       -1.90789
H          4.96159        6.88643       -2.24495
C          4.89498        5.51622       -0.57808
H          5.34011        6.21891        0.12122
C         -1.81604        2.54485       -4.04902
H         -0.74245        2.59896       -4.26135
H         -2.35986        2.66058       -4.99259
H         -2.04740        1.56309       -3.63316
C         -1.93067        5.03764       -3.70530
H         -2.15920        5.83473       -2.99092
H         -2.54464        5.18360       -4.59972
H         -0.87581        5.11953       -3.98601
C         -3.68119        3.56296       -2.64974
H         -3.88658        2.60297       -2.17508
H         -4.33087        3.66743       -3.52546
H         -3.92724        4.36811       -1.94974
H          5.23418        0.03609       -0.72450
O          5.42136       -0.74825       -1.28344
P          4.77341       -2.11550       -0.56187
O          5.55040       -2.39019        0.74586
O          4.96061       -3.18205       -1.65797
O          3.29340       -1.74511       -0.30294
K          3.92202       -0.62724        2.07309
K          3.01115       -1.56015       -2.92668
K          7.02489       -4.19601       -0.44188
125
TS5-1Cu/entL2	Energy: -2465736.8164986
Cu        -0.15747       -0.79290        0.24543
O          3.53141        2.90633       -0.95347
O          0.79836       -1.70997        2.18356
O          2.76954       -2.78458        2.60961
N          1.74946       -1.09758       -0.36177
C          2.39561       -1.03414       -1.49602
C          1.95226       -2.03274        1.85018
C          0.41213       -0.54163       -2.97030
H         -0.24876       -0.90497       -2.19055
C          3.95263        1.97503       -0.19092
C          3.28348        0.25800        1.58758
H          2.59680        0.15345        2.42618
H          4.27857       -0.12165        1.79320
C          2.36248       -3.27364        3.93780
C          5.37929        1.54954       -0.36906
C          1.80779       -0.57409       -2.75427
C          2.60663       -1.54029        0.65910
C          3.85762       -2.14578        0.03585
H          4.77559       -1.89080        0.56967
H          3.78697       -3.23863        0.01466
C          3.81704       -1.55940       -1.39378
H          4.54879       -0.75421       -1.52032
H          4.01090       -2.30528       -2.17223
C          3.08140        1.36929        0.75360
H          2.06171        1.74424        0.67932
C          5.88935        1.48226       -1.67688
H          5.24000        1.76433       -2.50037
C         -0.11759       -0.08492       -4.17605
H         -1.19491       -0.08588       -4.32378
C          6.23349        1.24148        0.70090
H          5.87748        1.35217        1.72004
C          2.65063       -0.15938       -3.80816
H          3.72770       -0.18418       -3.67485
C          0.73134        0.34549       -5.20533
H          0.31867        0.68710       -6.15038
C          2.11714        0.30153       -5.01474
H          2.78598        0.61632       -5.81119
C          7.55060        0.84276        0.46711
H          8.20408        0.62209        1.30678
C          8.03273        0.74021       -0.83970
H          9.05644        0.42452       -1.02029
C          7.19859        1.06692       -1.91284
H          7.57387        1.00857       -2.93112
C          2.06871       -2.08924        4.86579
H          2.92308       -1.40291        4.87592
H          1.91317       -2.45458        5.88682
H          1.17886       -1.54522        4.54460
C          3.60399       -4.03482        4.40479
H          3.83897       -4.84795        3.71061
H          3.43364       -4.46204        5.39811
H          4.46817       -3.36497        4.45567
C          1.16326       -4.21831        3.80075
H          0.27354       -3.68065        3.46913
H          0.95320       -4.68969        4.76689
H          1.39225       -5.01135        3.07957
H          2.40106        4.08439        0.07309
O          1.76058        4.54423        0.66288
P          0.18124        4.13943        0.24841
O         -0.09500        4.68204       -1.17251
O         -0.64696        4.81850        1.35641
O          0.16014        2.59309        0.31357
K          1.26731        2.76498       -2.34653
K          1.19664        3.06733        2.91736
K         -1.99585        6.24045       -0.35625
P         -1.91129        0.45497        0.78334
C         -3.34688       -0.69951        0.95287
C         -1.82360        1.07381        2.51719
C         -2.65220        1.78161       -0.26026
C         -3.30751       -2.15403        0.94036
C         -4.70897       -0.34419        1.22145
C         -1.56564        0.10723        3.50662
C         -1.93308        2.42162        2.88693
C         -2.19911        1.87881       -1.58228
C         -3.70269        2.61456        0.15009
Fe        -4.56210       -1.47465       -0.51236
C         -4.63257       -2.64253        1.20007
C         -2.20358       -3.04485        0.60954
C         -5.48752       -1.52526        1.36829
H         -5.09740        0.66139        1.26762
H         -1.43040       -0.93260        3.22409
C         -1.44726        0.47846        4.84611
C         -1.83157        2.78574        4.23671
H         -2.01042        3.20234        2.13823
H         -1.37585        1.24661       -1.89685
C         -2.78897        2.76186       -2.48390
C         -4.30660        3.49705       -0.75335
H         -4.06345        2.57919        1.17219
C         -3.71276       -1.11684       -2.35574
H         -4.91430       -3.68541        1.21412
O         -2.44734       -4.35988        0.83831
N         -1.05078       -2.73743        0.12450
H         -6.55665       -1.56274        1.52942
H         -1.24762       -0.27985        5.59840
C         -1.59329        1.81992        5.21911
H         -1.93529        3.83335        4.51056
H         -2.42853        2.81304       -3.50810
C         -3.85648        3.56926       -2.07636
H         -5.14874        4.10428       -0.42762
H         -2.69292       -0.78126       -2.47914
C         -4.14134       -2.47648       -2.27150
C         -4.85747       -0.28006       -2.17447
C         -1.31923       -5.08349        0.28471
C         -0.25680       -3.98174        0.04056
H         -1.52441        2.10680        6.26521
H         -4.34377        4.23265       -2.78694
H         -3.50458       -3.35002       -2.32487
C         -5.54829       -2.48180       -2.03671
C         -5.98982       -1.12516       -1.97785
H         -4.85241        0.80047       -2.14199
H         -1.64308       -5.56109       -0.64605
H         -1.01504       -5.84406        1.00525
H          0.46350       -3.96159        0.86516
C          0.49327       -4.13738       -1.26156
H         -6.16368       -3.35890       -1.88627
H         -7.00044       -0.79603       -1.77482
C          1.77515       -4.69705       -1.26636
C         -0.08897       -3.76119       -2.47699
C          2.47280       -4.86459       -2.46433
H          2.23144       -4.99613       -0.32554
C          0.60665       -3.92160       -3.67537
H         -1.07880       -3.31365       -2.47633
C          1.89102       -4.47116       -3.67209
H          3.46933       -5.29748       -2.45305
H          0.15152       -3.60546       -4.60968
H          2.43411       -4.59363       -4.60479
125
TS5-1'Cu/entL2	Energy: -2465743.1261126
Cu         1.25767        0.19526        0.50254
Fe         4.57379       -2.04238       -0.91757
P          1.18081       -1.95025       -0.00221
C          2.88696       -2.57582        0.12928
C          3.90319       -2.02596        1.01094
C          5.06560       -2.86320        0.91919
H          5.99664       -2.69103        1.44011
C          4.78312       -3.90848       -0.00026
H          5.47879       -4.67271       -0.32032
C          3.45314       -3.73770       -0.48109
H          2.95640       -4.35445       -1.21778
C          4.17444       -0.40755       -2.12069
H          3.28183        0.19245       -2.03685
C          5.37237       -0.18974       -1.37628
H          5.52720        0.59492       -0.64672
C          6.30127       -1.21894       -1.71358
H          7.28731       -1.35289       -1.28859
C          5.67668       -2.07606       -2.67020
H          6.10861       -2.97264       -3.09528
C          4.36314       -1.57566       -2.92055
H          3.62107       -2.02821       -3.56495
O          4.81976       -0.64840        2.72156
C          3.80484       -0.83548        1.84549
N          2.84858        0.03210        1.86716
C          3.10880        0.95574        2.99675
C          4.58827        0.65177        3.33157
H          5.27129        1.37133        2.86741
H          4.80185        0.56933        4.39759
C          0.27159       -3.03308        1.17301
C          0.91643       -3.62928        2.26917
H          1.99441       -3.55828        2.37986
C          0.17182       -4.32502        3.22613
H          0.68091       -4.78882        4.06686
C         -1.21606       -4.43687        3.09726
H         -1.78731       -4.98728        3.84050
C         -1.85885       -3.84324        2.00683
H         -2.93754       -3.91189        1.87804
C         -1.12177       -3.13896        1.05298
H         -1.67452       -2.66254        0.24672
C          0.65184       -2.45078       -1.69022
C          0.77287       -1.47862       -2.69903
H          1.13011       -0.48601       -2.43772
C          0.43791       -1.78455       -4.02133
H          0.56106       -1.03283       -4.79728
C         -0.04384       -3.06089       -4.34332
H         -0.29264       -3.30686       -5.37256
C         -0.19225       -4.02363       -3.33734
H         -0.56891       -5.01297       -3.58232
C          0.15809       -3.72260       -2.01696
H          0.03533       -4.47180       -1.24056
H          2.45551        0.64263        3.82210
C          2.82202        2.40457        2.67944
C          2.10204        3.19007        3.58493
C          3.27511        2.97774        1.48465
C          1.84782        4.53583        3.31060
H          1.72829        2.74511        4.50409
C          3.01787        4.31960        1.20668
H          3.79140        2.36025        0.75529
C          2.30809        5.10367        2.12088
H          1.29118        5.13723        4.02401
H          3.35793        4.75152        0.27081
H          2.11096        6.14967        1.90328
O         -4.39592        1.42795        0.31384
O          1.91680        1.57489       -1.19148
O          1.32610        3.66245       -1.91300
N          0.05219        1.76978        0.83167
C         -0.76684        2.16088        1.77081
C          1.20393        2.59787       -1.10575
C         -0.58307        0.07024        3.17516
H          0.11329       -0.35622        2.46250
C         -3.58678        1.96054       -0.50958
C         -1.28301        1.82925       -1.58920
H         -0.56691        1.11017       -1.98278
H         -1.36368        2.74147       -2.17169
C          2.21689        3.66867       -3.08597
C         -3.95331        3.32039       -1.03244
C         -1.10616        1.36477        2.95102
C          0.07419        2.69407       -0.21826
C         -0.59505        3.98920        0.21994
H         -1.31052        4.36709       -0.51383
H          0.15415        4.76867        0.38823
C         -1.28376        3.57190        1.54184
H         -2.37561        3.59554        1.46698
H         -1.00185        4.21890        2.38184
C         -2.38808        1.30014       -0.90253
H         -2.29414        0.29642       -0.49526
C         -4.54888        4.23541       -0.14981
H         -4.73866        3.92176        0.87202
C         -0.96519       -0.68231        4.28320
H         -0.55633       -1.68093        4.41067
C         -3.77032        3.70007       -2.37161
H         -3.36814        2.98237       -3.07995
C         -2.01952        1.87638        3.89981
H         -2.43914        2.86787        3.76503
C         -1.87822       -0.16166        5.21129
H         -2.17063       -0.74400        6.08070
C         -2.39823        1.12236        5.01408
H         -3.09544        1.54407        5.73333
C         -4.13540        4.97461       -2.80642
H         -3.99916        5.24965       -3.84893
C         -4.68446        5.89156       -1.90684
H         -4.96202        6.88653       -2.24366
C         -4.89540        5.51588       -0.57715
H         -5.34067        6.21832        0.12230
C          1.81614        2.54471       -4.04885
H          0.74246        2.59840       -4.26083
H          2.35960        2.66069       -4.99259
H          2.04802        1.56303       -3.63310
C          1.93045        5.03755       -3.70542
H          2.15862        5.83473       -2.99103
H          2.54460        5.18359       -4.59969
H          0.87563        5.11919       -3.98638
C          3.68114        3.56321       -2.64966
H          3.88654        2.60343       -2.17458
H          4.33082        3.66730       -3.52542
H          3.92718        4.36868       -1.95001
H         -5.23386        0.03565       -0.72462
O         -5.42087       -0.74858       -1.28378
P         -4.77279       -2.11595       -0.56253
O         -5.54954       -2.39075        0.74532
O         -4.96034       -3.18229       -1.65875
O         -3.29272       -1.74562       -0.30389
K         -3.92138       -0.62802        2.07253
K         -3.01119       -1.55964       -2.92750
K         -7.02509       -4.19544       -0.44274
125
TS5-1'cCu	Energy: -2465730.2644966
Cu        -1.61629        0.30380       -0.02687
Fe        -4.08589       -3.04349       -0.71424
P         -3.68776        0.06204        0.72542
C         -4.51874       -1.06193       -0.43915
C         -4.07926       -1.31235       -1.80325
C         -5.00413       -2.23295       -2.40186
H         -4.91959       -2.63496       -3.40139
C         -5.99235       -2.55672       -1.43667
H         -6.79717       -3.26717       -1.57050
C         -5.70425       -1.83889       -0.24142
H         -6.25644       -1.90167        0.68549
C         -2.32176       -3.51174        0.25711
H         -1.61817       -2.76778        0.60796
C         -2.34180       -4.10909       -1.04147
H         -1.65253       -3.89989       -1.84799
C         -3.46573       -4.98446       -1.11105
H         -3.77508       -5.55410       -1.97756
C         -4.14275       -4.93150        0.14455
H         -5.05701       -5.45314        0.39565
C         -3.43718       -4.02377        0.98938
H         -3.72247       -3.72929        1.99000
O         -2.92678       -0.94602       -3.83775
C         -2.88892       -0.82301       -2.49109
N         -1.80735       -0.31372       -1.98969
C         -0.84626       -0.14345       -3.10398
C         -1.77320       -0.22851       -4.34039
H         -1.36967       -0.79163       -5.18126
H         -2.11302        0.75776       -4.67526
C         -4.75599        1.55387        0.75931
C         -5.89788        1.70646       -0.03726
H         -6.22212        0.90029       -0.68841
C         -6.62580        2.89971        0.00198
H         -7.51048        3.00993       -0.61933
C         -6.22302        3.94091        0.83818
H         -6.78941        4.86754        0.86552
C         -5.08340        3.79387        1.63526
H         -4.75464        4.60854        2.27337
C         -4.35017        2.61163        1.59070
H         -3.44854        2.51157        2.18978
C         -3.94579       -0.70319        2.37034
C         -2.82657       -1.25832        3.00684
H         -1.85494       -1.18123        2.52865
C         -2.96562       -1.90270        4.23784
H         -2.09380       -2.33461        4.72174
C         -4.22150       -1.98531        4.84408
H         -4.33186       -2.48569        5.80210
C         -5.33614       -1.40690        4.22713
H         -6.30901       -1.45269        4.70866
C         -5.19952       -0.76137        2.99784
H         -6.06159       -0.28938        2.53380
H         -0.37988        0.84396       -3.02326
C          0.23805       -1.22283       -3.11497
C          1.07551       -1.33798       -4.23521
C          0.39890       -2.12550       -2.05786
C          2.00194       -2.37868       -4.33328
H          0.98449       -0.63088       -5.05695
C          1.33188       -3.16402       -2.14691
H         -0.20263       -2.01058       -1.16510
C          2.11925       -3.31047       -3.29314
H          2.60203       -2.48264       -5.23430
H          1.42680       -3.86874       -1.32671
H          2.79825       -4.15573       -3.38654
O          5.26381        2.31538        0.03716
O         -0.04225       -0.93940        1.01308
O          1.88692       -0.55880        2.18057
N         -0.34147        1.75963        0.55927
C         -0.39559        3.05569        0.69444
C          0.83772       -0.15436        1.43377
C         -2.26135        3.42914       -0.94189
H         -2.11784        2.42470       -1.32654
C          4.09787        2.35103       -0.46822
C          1.94067        1.06425       -0.77662
H          1.37068        1.90260       -1.16075
H          1.50973        0.09664       -1.01617
C          2.01394       -1.97732        2.61410
C          3.54843        3.69761       -0.84073
C         -1.43464        3.89650        0.10060
C          0.86143        1.24317        1.08866
C          1.57326        2.32577        1.87102
H          1.54914        2.12855        2.95018
H          2.62398        2.41284        1.56652
C          0.77671        3.60041        1.49272
H          0.43852        4.16034        2.37208
H          1.36588        4.29391        0.88202
C          3.32529        1.15723       -0.61265
H          3.85002        0.25428       -0.30349
C          3.87401        4.79505       -0.02796
H          4.54089        4.63600        0.81378
C         -3.25714        4.23709       -1.47911
H         -3.89646        3.84983       -2.26737
C          2.72849        3.91021       -1.95999
H          2.51828        3.08420       -2.63218
C         -1.61964        5.21618        0.55487
H         -0.98602        5.61122        1.34270
C         -3.44478        5.53726       -1.00084
H         -4.22689        6.16508       -1.41775
C         -2.61752        6.02452        0.01308
H         -2.74916        7.03707        0.38437
C          2.20980        5.17685       -2.23227
H          1.58005        5.32681       -3.10499
C          2.50711        6.25232       -1.39155
H          2.09734        7.23663       -1.60000
C          3.34984        6.05969       -0.29279
H          3.60153        6.89627        0.35352
C          0.82729       -2.34229        3.51138
H          0.69489       -1.58939        4.29682
H          1.02027       -3.30785        3.99082
H         -0.09482       -2.42303        2.93622
C          3.32024       -1.98974        3.41190
H          4.16923       -1.85311        2.73440
H          3.44005       -2.96089        3.90246
H          3.30064       -1.22294        4.19793
C          2.14847       -2.89780        1.39900
H          1.21572       -2.94145        0.83750
H          2.39857       -3.90719        1.74662
H          2.96760       -2.53848        0.77000
H          6.23630        0.83850       -0.52812
O          6.56803       -0.02341       -0.87005
P          6.43430       -1.21892        0.31396
O          7.17130       -0.69940        1.56926
O          7.08031       -2.42484       -0.38138
O          4.90573       -1.35640        0.54092
K          4.94897        0.70932        2.30892
K          4.74332       -1.60207       -2.15933
K          9.25174       -2.19983        1.02375
125
TS5-1cCu	Energy: -2465720.4409802
Cu        -1.61584        0.42898       -0.27004
O          5.53812        0.92917        1.74646
O         -0.52617        2.39577       -0.66479
O          0.77767        3.77721        0.61609
N         -0.28219        0.41521        1.26817
C         -0.25989       -0.20794        2.42083
C          0.15466        2.61090        0.35801
C         -0.95100       -2.42893        1.50988
H         -0.70375       -2.08615        0.51074
C          4.41187        0.50168        1.37621
C          2.27617        0.97746        0.10382
H          1.94968       -0.05337        0.15773
H          1.88768        1.53570       -0.74200
C          0.75350        4.89951       -0.33263
C          4.11305       -0.96443        1.57658
C         -0.75563       -1.56374        2.60834
C          0.46247        1.59982        1.33141
C          0.97088        1.83284        2.73769
H          0.67841        2.81181        3.12665
H          2.07166        1.79303        2.76224
C          0.33656        0.65487        3.52357
H         -0.46929        0.99420        4.18996
H          1.05095        0.11251        4.15172
C          3.49440        1.34410        0.66399
H          3.84382        2.36490        0.51494
C          5.05869       -1.92151        1.16403
H          5.97512       -1.61518        0.66497
C         -1.43025       -3.72069        1.70444
H         -1.56969       -4.36998        0.84545
C          2.92782       -1.40671        2.18076
H          2.20255       -0.67862        2.50874
C         -1.02594       -2.05207        3.90299
H         -0.87087       -1.40878        4.76394
C         -1.71956       -4.18565        2.99211
H         -2.09423       -5.19450        3.13851
C         -1.50899       -3.34673        4.09012
H         -1.71858       -3.70209        5.09528
C          2.67772       -2.76688        2.37248
H          1.75025       -3.07971        2.84296
C          3.61358       -3.71116        1.94717
H          3.42395       -4.77167        2.09083
C          4.79716       -3.28296        1.33607
H          5.52675       -4.01253        0.99277
C         -0.68008        5.40068       -0.52295
H         -1.13073        5.63046        0.44702
H         -0.67282        6.31745       -1.12334
H         -1.30115        4.65576       -1.02096
C          1.60849        5.94926        0.38026
H          2.61941        5.56493        0.55569
H          1.67855        6.85689       -0.22783
H          1.16720        6.20950        1.34748
C          1.40574        4.47744       -1.65413
H          0.79521        3.73513       -2.17080
H          1.52353        5.35219       -2.30307
H          2.40017        4.05503       -1.46531
H          7.18966        0.11637        1.16660
O          8.04333        0.23520        0.69969
P          7.78932        0.13106       -0.99420
O          6.72875        1.20598       -1.31973
O          9.20216        0.32299       -1.52228
O          7.23172       -1.31316       -1.18448
K          4.93711       -0.50264       -2.15707
K          9.78866       -2.04083       -0.56867
K          7.19175        2.83881        0.64360
P         -3.73565        1.07194        0.15738
C         -4.79073        0.35860       -1.15034
C         -4.01253        2.87879       -0.02705
C         -4.61158        0.64089        1.71095
C         -4.31901       -0.27016       -2.37395
C         -6.22014        0.35047       -1.21225
C         -4.27420        3.44361       -1.28385
C         -3.85198        3.72440        1.08230
C         -4.03470       -0.34425        2.52292
C         -5.83473        1.21491        2.09451
Fe        -5.46130       -1.57702       -1.28986
C         -5.46887       -0.65008       -3.14701
C         -2.95142       -0.53951       -2.79627
C         -6.62974       -0.26625       -2.42757
H         -6.87726        0.71370       -0.43528
H         -4.39342        2.80344       -2.15349
C         -4.39076        4.82771       -1.42424
C         -3.97854        5.10614        0.93988
H         -3.64494        3.30164        2.06186
H         -3.08012       -0.77354        2.24408
C         -4.68138       -0.78097        3.68060
C         -6.48148        0.77893        3.25126
H         -6.27188        2.01220        1.50016
C         -4.52383       -2.74960        0.13366
H         -5.43519       -1.16759       -4.09482
O         -2.83680       -1.05425       -4.04507
N         -1.85142       -0.34764       -2.14542
H         -7.65134       -0.45880       -2.72707
H         -4.60055        5.25286       -2.40190
C         -4.24888        5.66171       -0.31327
H         -3.86605        5.74901        1.80872
H         -4.21887       -1.55077        4.29179
C         -5.91023       -0.22490        4.04176
H         -7.42917        1.22506        3.54009
H         -3.65424       -2.44762        0.69711
C         -4.51029       -3.41051       -1.13118
C         -5.88585       -2.52642        0.49885
C         -1.42280       -1.12786       -4.34807
C         -0.72702       -0.79916       -3.00175
H         -4.34709        6.73793       -0.42294
H         -6.41821       -0.56104        4.94139
H         -3.62653       -3.68483       -1.69094
C         -5.86095       -3.59510       -1.55130
C         -6.71112       -3.04894       -0.54168
H         -6.22263       -2.00588        1.38523
H         -1.20666       -2.12896       -4.72557
H         -1.20860       -0.38926       -5.12558
H         -0.03673        0.04295       -3.11076
C          0.00064       -1.95472       -2.34560
H         -6.18373       -4.03234       -2.48703
H         -7.79139       -2.99924       -0.58206
C          1.25893       -1.74787       -1.77529
C         -0.59856       -3.21456       -2.22280
C          1.90454       -2.76312       -1.06492
H          1.70036       -0.75834       -1.84979
C          0.05256       -4.24308       -1.54027
H         -1.57984       -3.38858       -2.65716
C          1.29936       -4.01581       -0.94989
H          2.85207       -2.57873       -0.56688
H         -0.41990       -5.21779       -1.45518
H          1.79219       -4.80160       -0.38611
125
TS5-1'cCu/entL2	Energy: -2465726.7119772
Cu         1.35778       -0.26779        0.06925
O         -5.45346        2.10995       -0.51764
O         -0.47383       -1.65861        0.15667
O         -2.44624       -1.82730       -0.99460
N          0.04941        0.76997       -1.04811
C          0.15755        1.75319       -1.89877
C         -1.31543       -1.17718       -0.62135
C          2.06904        2.91038       -0.78560
H          1.75781        2.48201        0.16046
C         -4.23198        2.25632       -0.20364
C         -2.13981        1.10055        0.61126
H         -1.47975        1.94107        0.44307
H         -1.73613        0.36150        1.29986
C         -2.70453       -3.21189       -0.51330
C         -3.54171        3.49704       -0.70172
C          1.31273        2.64770       -1.94516
C         -1.22698        0.17015       -1.12612
C         -1.96005        0.71255       -2.33440
H         -2.07808       -0.05053       -3.11499
H         -2.95645        1.08197       -2.05939
C         -1.05728        1.88432       -2.79588
H         -0.78643        1.81744       -3.85595
H         -1.53526        2.85972       -2.65124
C         -3.52685        1.24799        0.52565
H         -4.15430        0.41455        0.84165
C         -3.91051        4.00493       -1.95733
H         -4.71034        3.51128       -2.50080
C          3.19328        3.72990       -0.84502
H          3.75530        3.92958        0.06200
C         -2.54638        4.16760        0.02505
H         -2.29162        3.82396        1.02086
C          1.69549        3.26283       -3.15157
H          1.11942        3.08641       -4.05475
C          3.58526        4.30767       -2.05693
H          4.46380        4.94510       -2.10004
C          2.82684        4.07596       -3.20789
H          3.11520        4.53138       -4.15132
C         -1.89649        5.27953       -0.51023
H         -1.11875        5.77600        0.06374
C         -2.24436        5.75114       -1.77854
H         -1.73462        6.61338       -2.19929
C         -3.26342        5.11706       -2.49587
H         -3.55365        5.49072       -3.47425
C         -1.58455       -4.13720       -0.99449
H         -1.46525       -4.05804       -2.08036
H         -1.84577       -5.17425       -0.75680
H         -0.63084       -3.90156       -0.52428
C         -4.03267       -3.58464       -1.17892
H         -4.85635       -3.01139       -0.74016
H         -4.24078       -4.64520       -1.00389
H         -3.97428       -3.43646       -2.26555
C         -2.87751       -3.20387        1.00872
H         -1.94206       -2.94700        1.50766
H         -3.19011       -4.20296        1.33544
H         -3.66700       -2.49291        1.27072
H         -6.59021        1.22683        0.58745
O         -7.15307        0.66961        1.17832
P         -7.15328       -0.91311        0.62362
O         -7.66431       -0.91689       -0.83401
O         -8.09771       -1.59784        1.63410
O         -5.67517       -1.36142        0.75394
K         -5.19677       -0.50766       -1.78699
K         -6.15014       -0.80300        3.38771
K        -10.04621       -1.67138       -0.08192
P          2.98532       -1.58980       -0.69349
C          4.11605       -1.92378        0.70164
C          2.43538       -3.27231       -1.18673
C          4.08736       -1.06337       -2.06245
C          3.89434       -1.53662        2.08593
C          5.33443       -2.67417        0.67746
C          2.36834       -4.32118       -0.25838
C          1.97142       -3.48673       -2.49471
C          4.04931        0.28550       -2.44040
C          4.98318       -1.93270       -2.70594
Fe         5.66309       -0.75713        1.39073
C          4.98388       -2.05135        2.86735
C          2.81694       -0.73603        2.65604
C          5.86109       -2.74887        1.99738
H          5.79551       -3.08173       -0.21082
H          2.71392       -4.16906        0.75992
C          1.86369       -5.56674       -0.63739
C          1.47370       -4.73379       -2.87125
H          2.01400       -2.68163       -3.22371
H          3.34776        0.95702       -1.95869
C          4.91576        0.77089       -3.42262
C          5.84957       -1.44716       -3.68531
H          4.99124       -2.98955       -2.45500
C          7.14918        0.47361        2.15745
H          5.11320       -1.89396        3.92840
O          2.87106       -0.59099        4.00296
N          1.83631       -0.15206        2.05135
H          6.79779       -3.21020        2.28076
H          1.82273       -6.37328        0.08955
C          1.41999       -5.77804       -1.94412
H          1.12917       -4.89063       -3.88984
H          4.87416        1.82062       -3.69726
C          5.82205       -0.09326       -4.03996
H          6.54271       -2.12427       -4.17694
C          5.93602        1.20507        1.99600
H          7.66201        0.29193        3.09280
C          7.53500       -0.02329        0.87628
C          1.66158        0.10069        4.40105
C          1.04939        0.59377        3.06081
H          1.03311       -6.74941       -2.23870
H          6.49867        0.28046       -4.80348
C          5.56719        1.15747        0.61582
H          5.38173        1.67819        2.79496
H          8.39228       -0.65103        0.67124
C          6.56145        0.39999       -0.07555
H          1.94110        0.90836        5.07920
H          1.02109       -0.61831        4.92105
H          0.00254        0.29183        2.96990
C          1.16264        2.09203        2.85351
H          4.67669        1.58397        0.17494
H          6.54648        0.14805       -1.12656
C          0.02477        2.89678        2.75203
C          2.42801        2.69160        2.78995
C          0.14790        4.27953        2.58364
H         -0.96150        2.44319        2.80047
C          2.55401        4.06976        2.62868
H          3.31357        2.06771        2.85746
C          1.41108        4.86822        2.51918
H         -0.74345        4.89585        2.50841
H          3.54127        4.52181        2.58650
H          1.50700        5.94210        2.38823
125
TS5-1cCu/entL2	Energy: -2465727.8147686
Cu         1.56884        0.32807        0.25220
O         -4.87817        2.01108        1.16338
O          1.06498       -1.18043        1.85855
O          0.00551       -1.09608        3.89023
N          0.42417        1.49717        1.46077
C          0.25831        2.78230        1.63962
C          0.39746       -0.55026        2.71792
C          1.09663        3.48911       -0.62218
H          1.05574        2.45888       -0.95756
C         -3.80540        1.43411        0.85796
C         -2.00222       -0.20032        1.50180
H         -1.50871       -0.15113        0.53806
H         -1.80672       -1.09168        2.08674
C          0.32468       -2.47729        4.26902
C         -3.28753        1.66393       -0.54445
C          0.69422        3.80559        0.69276
C         -0.11663        0.76374        2.51957
C         -0.68371        1.69026        3.57366
H         -0.22176        1.53086        4.55260
H         -1.76456        1.54161        3.69427
C         -0.38151        3.09375        2.98568
H          0.31465        3.66743        3.61202
H         -1.28013        3.71031        2.87228
C         -3.15845        0.51797        1.75054
H         -3.68565        0.36093        2.69066
C         -3.89961        1.00071       -1.62135
H         -4.69719        0.27486       -1.45202
C          1.53711        4.47905       -1.49278
H          1.86471        4.20623       -2.49196
C         -2.29313        2.61610       -0.79851
H         -1.82218        3.13792        0.02600
C          0.72015        5.15950        1.08391
H          0.40412        5.44028        2.08367
C          1.57506        5.81552       -1.08294
H          1.92557        6.58641       -1.76297
C          1.15915        6.15023        0.20712
H          1.17728        7.18618        0.53407
C         -1.91762        2.91797       -2.11093
H         -1.15268        3.66817       -2.28488
C         -2.52427        2.25716       -3.18177
H         -2.24041        2.49780       -4.20325
C         -3.50622        1.29359       -2.93033
H         -3.98364        0.77398       -3.75878
C          1.84182       -2.68968        4.33070
H          2.30991       -1.87870        4.89889
H          2.05834       -3.63502        4.84013
H          2.28041       -2.72229        3.33313
C         -0.29200       -2.58541        5.66506
H         -1.36496       -2.37058        5.62679
H         -0.15062       -3.59452        6.06508
H          0.17773       -1.86973        6.34706
C         -0.34725       -3.45350        3.29750
H          0.06352       -3.33822        2.29404
H         -0.18351       -4.48334        3.63344
H         -1.42844       -3.27257        3.26542
H         -6.31275        1.46858       -0.15341
O         -7.22275        1.11696       -0.21581
P         -7.20942       -0.59618       -0.04403
O         -6.55160       -0.86941        1.32452
O         -8.68486       -0.91605       -0.21804
O         -6.31362       -1.06758       -1.23025
K         -4.59495       -2.31346        0.33860
K         -8.45086       -0.14042       -2.71137
K         -7.13930        1.34618        2.53052
P          3.75678        0.62341       -0.02426
C          4.19278       -0.31255       -1.52282
C          4.35880        2.32389       -0.36599
C          4.91674        0.00558        1.25432
C          3.24881       -0.70864       -2.55609
C          5.47976       -0.77762       -1.94294
C          4.91038        2.71612       -1.59207
C          4.18895        3.28050        0.64928
C          4.38905       -0.78909        2.28206
C          6.29175        0.28614        1.23203
Fe         4.14469       -2.34740       -1.72751
C          3.98006       -1.40244       -3.57811
C          1.79732       -0.55477       -2.58606
C          5.34480       -1.44798       -3.19157
H          6.39223       -0.67358       -1.37333
H          5.04499        1.98977       -2.38789
C          5.29093        4.04602       -1.79683
C          4.57796        4.60130        0.44563
H          3.73679        2.98969        1.59426
H          3.32032       -0.97632        2.31087
C          5.23327       -1.33243        3.25297
C          7.13249       -0.25885        2.20283
H          6.70018        0.94123        0.46704
C          3.83918       -4.38794       -1.95222
H          3.54150       -1.84898       -4.45904
O          1.24031       -0.70617       -3.80906
N          0.98095       -0.32432       -1.60643
H          6.13736       -1.95072       -3.72965
H          5.71891        4.34147       -2.75101
C          5.12894        4.98737       -0.78041
H          4.43315        5.33396        1.23395
H          4.81708       -1.95144        4.04303
C          6.60558       -1.07537        3.20926
H          8.19677       -0.04143        2.18012
C          2.72125       -3.78779       -1.30019
H          3.82063       -4.89645       -2.90727
C          4.99617       -4.14914       -1.15051
C         -0.15031       -0.32072       -3.66397
C         -0.39601       -0.44787       -2.14609
H          5.42404        6.02027       -0.94241
H          7.26309       -1.49679        3.96456
C          3.18454       -3.17552       -0.09481
H          1.70752       -3.75885       -1.67580
H          6.00878       -4.44396       -1.39291
C          4.59304       -3.40141       -0.00404
H         -0.74555       -0.98257       -4.29130
H         -0.25275        0.71431       -4.00476
H         -1.00053        0.38505       -1.78094
C         -1.05255       -1.77296       -1.75369
H          2.58559       -2.59896        0.59809
H          5.24293       -3.02220        0.77267
C         -2.18869       -2.21474       -2.45048
C         -0.54524       -2.57221       -0.72155
C         -2.76174       -3.45900       -2.17327
H         -2.62923       -1.58933       -3.22157
C         -1.12575       -3.81176       -0.43115
H          0.30268       -2.22461       -0.14411
C         -2.22204       -4.27181       -1.16741
H         -3.61511       -3.79924       -2.75512
H         -0.70031       -4.42909        0.35474
H         -2.64044       -5.25676       -0.97390
125
TS5-1'bCu	Energy: -2465731.9497172
Cu        -1.38769       -0.25967        0.17090
Fe        -5.41297        0.62096        0.99398
P         -3.14025       -1.30283       -0.75043
C         -4.51059       -1.13470        0.43385
C         -4.35149       -0.89065        1.85793
C         -5.66213       -0.84181        2.44568
H         -5.86764       -0.64067        3.48717
C         -6.61479       -1.04438        1.41367
H         -7.68974       -1.01185        1.53146
C         -5.91619       -1.22715        0.18649
H         -6.36438       -1.36447       -0.78753
C         -4.30657        2.22739        0.30257
H         -3.29056        2.14432       -0.05978
C         -4.69674        2.44435        1.65986
H         -4.02798        2.55537        2.50364
C         -6.12192        2.42904        1.72393
H         -6.72001        2.52737        2.62036
C         -6.61713        2.20375        0.40397
H         -7.65771        2.10023        0.12558
C         -5.49815        2.07944       -0.47258
H         -5.53797        1.85818       -1.53039
O         -3.28990       -0.62184        3.94984
C         -3.13095       -0.62147        2.60722
N         -1.94189       -0.37236        2.15901
C         -1.05115       -0.15559        3.31804
C         -2.02363       -0.22956        4.53175
H         -2.15912        0.74099        5.01646
H         -1.74679       -0.97825        5.27682
C         -2.96855       -3.11893       -0.96689
C         -3.62842       -4.05054       -0.15479
H         -4.33348       -3.71329        0.59928
C         -3.38649       -5.41836       -0.31440
H         -3.90683       -6.13328        0.31742
C         -2.49091       -5.86448       -1.28657
H         -2.30567       -6.92787       -1.41019
C         -1.82956       -4.93930       -2.10058
H         -1.12235       -5.27996       -2.85110
C         -2.06093       -3.57596       -1.93777
H         -1.52975       -2.86015       -2.56019
C         -3.85036       -0.73408       -2.34034
C         -3.44725        0.52125       -2.81895
H         -2.71053        1.09059       -2.26119
C         -3.99579        1.03137       -3.99762
H         -3.68372        2.00722       -4.35875
C         -4.93800        0.28588       -4.71044
H         -5.36280        0.68129       -5.62891
C         -5.32454       -0.97708       -4.25023
H         -6.04571       -1.56401       -4.81231
C         -4.78089       -1.48877       -3.07155
H         -5.06964       -2.47767       -2.72540
H         -0.32948       -0.98227        3.34783
C         -0.29278        1.15456        3.27047
C          0.93416        1.26461        3.93515
C         -0.82899        2.27893        2.63231
C          1.61128        2.48425        3.97514
H          1.36524        0.39125        4.42079
C         -0.15372        3.49902        2.67443
H         -1.74944        2.18423        2.06731
C          1.06392        3.60689        3.35006
H          2.56341        2.55710        4.49346
H         -0.57423        4.36358        2.17110
H          1.58590        4.55923        3.38413
O          5.46689        1.65796       -0.38217
O         -1.15728        1.84031       -0.63171
O          0.30298        2.86720       -2.06601
N          0.45040       -0.42676       -0.69303
C          1.21469       -1.41028       -1.09179
C         -0.09498        1.84478       -1.29562
C          0.26518       -3.11983        0.50056
H         -0.28397       -2.33747        1.01419
C          4.28639        2.09976       -0.17233
C          1.91545        1.63105        0.46288
H          1.26757        1.08659        1.13769
H          1.61058        2.65481        0.28618
C         -0.41812        4.14651       -2.15363
C          4.04064        3.54005       -0.52654
C          1.07628       -2.78316       -0.60996
C          0.88251        0.79031       -1.24267
C          1.93652        0.53757       -2.30194
H          1.55509        0.76896       -3.30239
H          2.82610        1.15529       -2.13880
C          2.24540       -0.97113       -2.11860
H          2.12770       -1.53519       -3.05364
H          3.26627       -1.14692       -1.75828
C          3.26904        1.29342        0.39861
H          3.58537        0.29657        0.70208
C          4.51560        4.02490       -1.75401
H          5.02793        3.33919       -2.42199
C          0.14298       -4.44017        0.92693
H         -0.51560       -4.67482        1.75887
C          3.41378        4.43295        0.35684
H          3.06976        4.07386        1.32225
C          1.77934       -3.82831       -1.25116
H          2.42767       -3.60232       -2.09080
C          0.83392       -5.46801        0.26861
H          0.71747       -6.49972        0.58811
C          1.65397       -5.15137       -0.82017
H          2.19355       -5.93709       -1.34249
C          3.24436        5.77466        0.00933
H          2.76608        6.45750        0.70710
C          3.69352        6.24028       -1.22893
H          3.55625        7.28272       -1.50289
C          4.33091        5.36041       -2.10975
H          4.68919        5.71897       -3.07104
C         -1.80246        3.92790       -2.77127
H         -1.71113        3.34886       -3.69674
H         -2.25242        4.89622       -3.01577
H         -2.46649        3.40084       -2.08455
C          0.47882        4.95867       -3.08930
H          1.48309        5.05436       -2.66683
H          0.06055        5.96006       -3.23518
H          0.55702        4.46749       -4.06475
C         -0.49784        4.79906       -0.77143
H         -1.12923        4.21316       -0.10243
H         -0.92137        5.80499       -0.86737
H          0.50399        4.88750       -0.33902
H          5.40788       -0.07782       -0.88477
O          5.36373       -1.05673       -1.02784
P          5.92614       -1.81974        0.36109
O          7.41156       -1.39887        0.45255
O          5.72032       -3.30980        0.01296
O          5.07630       -1.31898        1.55337
K          6.80799        0.78724        1.79737
K          3.68154       -3.53218        1.63350
K          7.72667       -2.88178       -1.73875
125
TS5-1bCu	Energy: -2465731.8264304
Cu        -1.32139        0.57738       -0.15132
O          5.69778        1.06340       -0.36534
O         -0.62030        2.72256       -0.25638
O          1.01603        3.91931        0.81548
N          0.42675        0.39777        0.84653
C          0.98998       -0.50567        1.61519
C          0.39672        2.77702        0.46685
C         -0.21322       -2.47759        0.62414
H         -0.41504       -1.90407       -0.27371
C          4.63358        1.66385       -0.70735
C          2.18105        1.54913       -1.11575
H          1.32409        0.97242       -1.43681
H          2.10154        2.61861       -1.26304
C          0.54292        5.23886        0.36797
C          4.71565        3.15458       -0.86159
C          0.52832       -1.88497        1.67761
C          1.09234        1.61273        0.93562
C          2.18882        1.54930        1.97141
H          2.02321        2.26637        2.78207
H          3.16621        1.78290        1.52888
C          2.12764        0.06942        2.44350
H          1.91032       -0.01238        3.51746
H          3.06794       -0.46260        2.25653
C          3.41545        0.95112       -0.94948
H          3.49204       -0.13303       -0.86077
C          5.34480        3.89815        0.14797
H          5.73249        3.37627        1.01753
C         -0.66217       -3.79489        0.71565
H         -1.22193       -4.22211       -0.11156
C          4.24393        3.82045       -2.00289
H          3.78194        3.24916       -2.80305
C          0.82036       -2.68639        2.80756
H          1.39799       -2.26696        3.62500
C         -0.39096       -4.56591        1.85591
H         -0.75986       -5.58486        1.93194
C          0.35654       -4.00094        2.89832
H          0.57373       -4.58416        3.78960
C          4.38183        5.20454       -2.12328
H          4.02265        5.70744       -3.01704
C          4.97937        5.94027       -1.09731
H          5.07677        7.01869       -1.18561
C          5.46067        5.28280        0.03943
H          5.93179        5.85055        0.83711
C         -0.86325        5.49758        0.91395
H         -0.87901        5.35705        1.99965
H         -1.15687        6.53130        0.69919
H         -1.59495        4.82413        0.46692
C          1.56695        6.18276        1.00124
H          2.57518        5.94805        0.64577
H          1.33376        7.22013        0.73900
H          1.55135        6.08712        2.09187
C          0.59969        5.32742       -1.16059
H         -0.11404        4.64087       -1.61879
H          0.35869        6.34934       -1.47471
H          1.60931        5.09306       -1.51366
H          5.33760       -0.24434        0.87164
O          5.14201       -1.04229        1.41641
P          5.50847       -2.39630        0.49355
O          7.02203       -2.27536        0.20067
O          5.15990       -3.54529        1.46361
O          4.63303       -2.34341       -0.78265
K          6.63970       -0.91187       -1.99473
K          2.89271       -4.06075        0.33376
K          7.37415       -2.82048        2.77714
P         -3.34682        0.82527        0.74683
C         -4.56382        0.35239       -0.53215
C         -3.81974        2.55652        1.13635
C         -3.84848       -0.12384        2.23594
C         -4.25920        0.03680       -1.91958
C         -5.98782        0.29600       -0.40438
C         -4.34560        3.39816        0.14513
C         -3.54763        3.08456        2.40813
C         -2.99442       -1.15041        2.66073
C         -5.04570        0.10434        2.93326
Fe        -5.22704       -1.53117       -1.01067
C         -5.50086       -0.21435       -2.59660
C         -2.96423       -0.04494       -2.58622
C         -6.55535       -0.05315       -1.66165
H         -6.53631        0.45497        0.51283
H         -4.54961        3.00791       -0.84788
C         -4.61272        4.73853        0.42808
C         -3.82070        4.42343        2.68856
H         -3.13276        2.44686        3.18404
H         -2.05509       -1.30896        2.14168
C         -3.34766       -1.96931        3.73542
C         -5.39745       -0.71118        4.00900
H         -5.69193        0.92962        2.64880
C         -4.07836       -2.95151       -0.04376
H         -5.59316       -0.50416       -3.63330
O         -3.03241       -0.23896       -3.92748
N         -1.77981        0.04707       -2.07679
H         -7.60614       -0.21892       -1.85867
H         -5.02505        5.37929       -0.34648
C         -4.35576        5.25338        1.70052
H         -3.61414        4.81824        3.67951
H         -2.67753       -2.76666        4.04439
C         -4.55392       -1.75566        4.40521
H         -6.32654       -0.53041        4.54259
H         -3.12991       -2.73835        0.42479
C         -4.28061       -3.33257       -1.40491
C         -5.35829       -2.84867        0.57952
C         -1.68560       -0.07967       -4.43898
C         -0.79541       -0.15303       -3.17179
H         -4.56749        6.29592        1.92008
H         -4.83311       -2.38963        5.24219
H         -3.50712       -3.46461       -2.14831
C         -5.68375       -3.46034       -1.62636
C         -6.34919       -3.16181       -0.39835
H         -5.53835       -2.53278        1.59826
H         -1.49988       -0.87637       -5.16033
H         -1.62934        0.89414       -4.93519
H         -0.08248        0.67417       -3.14560
C         -0.05301       -1.47023       -3.02258
H         -6.16124       -3.69937       -2.56750
H         -7.42070       -3.13280       -0.24961
C          1.33269       -1.50662       -2.84442
C         -0.76033       -2.68060       -3.09054
C          2.01213       -2.72664       -2.75009
H          1.89876       -0.58328       -2.78418
C         -0.09244       -3.90051       -3.00480
H         -1.83703       -2.65949       -3.23488
C          1.29859       -3.92509       -2.84148
H          3.08477       -2.72309       -2.57258
H         -0.65033       -4.83005       -3.08175
H          1.82145       -4.87975       -2.81218
125
TS5-1'bCu/entL2	Energy: -2465731.8265057
Cu         1.32139        0.57738       -0.15132
O         -5.69778        1.06340       -0.36534
O          0.62030        2.72256       -0.25638
O         -1.01603        3.91931        0.81548
N         -0.42675        0.39777        0.84653
C         -0.98998       -0.50567        1.61519
C         -0.39672        2.77702        0.46685
C          0.21322       -2.47759        0.62414
H          0.41504       -1.90407       -0.27371
C         -4.63358        1.66385       -0.70735
C         -2.18105        1.54913       -1.11575
H         -1.32409        0.97242       -1.43681
H         -2.10154        2.61861       -1.26304
C         -0.54292        5.23886        0.36797
C         -4.71565        3.15458       -0.86159
C         -0.52832       -1.88497        1.67761
C         -1.09234        1.61273        0.93562
C         -2.18882        1.54930        1.97141
H         -2.02321        2.26637        2.78207
H         -3.16621        1.78290        1.52888
C         -2.12764        0.06942        2.44350
H         -1.91032       -0.01238        3.51746
H         -3.06794       -0.46260        2.25653
C         -3.41545        0.95112       -0.94948
H         -3.49204       -0.13303       -0.86077
C         -5.34480        3.89815        0.14797
H         -5.73249        3.37627        1.01753
C          0.66217       -3.79489        0.71565
H          1.22193       -4.22211       -0.11156
C         -4.24393        3.82045       -2.00289
H         -3.78194        3.24916       -2.80305
C         -0.82036       -2.68639        2.80756
H         -1.39799       -2.26696        3.62500
C          0.39096       -4.56591        1.85591
H          0.75986       -5.58486        1.93194
C         -0.35654       -4.00094        2.89832
H         -0.57373       -4.58416        3.78960
C         -4.38183        5.20454       -2.12328
H         -4.02265        5.70744       -3.01704
C         -4.97937        5.94027       -1.09731
H         -5.07677        7.01869       -1.18561
C         -5.46067        5.28280        0.03943
H         -5.93179        5.85055        0.83711
C          0.86325        5.49758        0.91395
H          0.87901        5.35705        1.99965
H          1.15687        6.53130        0.69919
H          1.59495        4.82413        0.46692
C         -1.56695        6.18276        1.00124
H         -2.57518        5.94805        0.64577
H         -1.33376        7.22013        0.73900
H         -1.55135        6.08712        2.09187
C         -0.59969        5.32742       -1.16059
H          0.11404        4.64087       -1.61879
H         -0.35869        6.34934       -1.47471
H         -1.60931        5.09306       -1.51366
H         -5.33760       -0.24434        0.87164
O         -5.14201       -1.04229        1.41641
P         -5.50847       -2.39630        0.49355
O         -7.02203       -2.27536        0.20067
O         -5.15990       -3.54529        1.46361
O         -4.63303       -2.34341       -0.78265
K         -6.63970       -0.91187       -1.99473
K         -2.89271       -4.06075        0.33376
K         -7.37415       -2.82048        2.77714
P          3.34682        0.82527        0.74683
C          4.56382        0.35239       -0.53215
C          3.81974        2.55652        1.13635
C          3.84848       -0.12384        2.23594
C          4.25920        0.03680       -1.91958
C          5.98782        0.29600       -0.40438
C          4.34560        3.39816        0.14513
C          3.54763        3.08456        2.40813
C          2.99442       -1.15041        2.66073
C          5.04570        0.10434        2.93326
Fe         5.22704       -1.53117       -1.01067
C          5.50086       -0.21435       -2.59660
C          2.96423       -0.04494       -2.58622
C          6.55535       -0.05315       -1.66165
H          6.53631        0.45497        0.51283
H          4.54961        3.00791       -0.84788
C          4.61272        4.73853        0.42808
C          3.82070        4.42343        2.68856
H          3.13276        2.44686        3.18404
H          2.05509       -1.30896        2.14168
C          3.34766       -1.96931        3.73542
C          5.39745       -0.71118        4.00900
H          5.69193        0.92962        2.64880
C          4.07836       -2.95151       -0.04376
H          5.59316       -0.50416       -3.63330
O          3.03241       -0.23896       -3.92748
N          1.77981        0.04707       -2.07679
H          7.60614       -0.21892       -1.85867
H          5.02505        5.37929       -0.34648
C          4.35576        5.25338        1.70052
H          3.61414        4.81824        3.67951
H          2.67753       -2.76666        4.04439
C          4.55392       -1.75566        4.40521
H          6.32654       -0.53041        4.54259
H          3.12991       -2.73835        0.42479
C          4.28061       -3.33257       -1.40491
C          5.35829       -2.84867        0.57952
C          1.68560       -0.07967       -4.43898
C          0.79541       -0.15303       -3.17179
H          4.56749        6.29592        1.92008
H          4.83311       -2.38963        5.24219
H          3.50712       -3.46461       -2.14831
C          5.68375       -3.46034       -1.62636
C          6.34919       -3.16181       -0.39835
H          5.53835       -2.53278        1.59826
H          1.49988       -0.87637       -5.16033
H          1.62934        0.89414       -4.93519
H          0.08248        0.67417       -3.14560
C          0.05301       -1.47023       -3.02258
H          6.16124       -3.69937       -2.56750
H          7.42070       -3.13280       -0.24961
C         -1.33269       -1.50662       -2.84442
C          0.76033       -2.68060       -3.09054
C         -2.01213       -2.72664       -2.75009
H         -1.89876       -0.58328       -2.78418
C          0.09244       -3.90051       -3.00480
H          1.83703       -2.65949       -3.23488
C         -1.29859       -3.92509       -2.84148
H         -3.08477       -2.72309       -2.57258
H          0.65033       -4.83005       -3.08175
H         -1.82145       -4.87975       -2.81218
125
TS5-1bCu/entL2	Energy: -2465732.0930215
Cu         1.49323        0.57260        0.25999
O         -3.56450        1.47977       -0.80486
O          1.96945        2.66961        1.08461
O          2.20087        4.70739        0.08012
N          0.63448        1.74273       -1.15400
C          0.10415        1.53596       -2.33243
C          1.74690        3.44729        0.13824
C         -0.27864       -0.95131       -2.08966
H          0.19609       -0.93438       -1.11643
C         -2.65602        2.09972       -0.15814
C         -0.88793        3.93646       -0.29468
H         -0.69843        3.97249        0.77281
H         -0.70897        4.89602       -0.77355
C          2.95862        5.31915        1.18803
C         -2.44763        1.68204        1.28165
C         -0.40674        0.25167       -2.81633
C          0.88595        3.11902       -0.98381
C          1.01191        3.74807       -2.36688
H          0.65986        4.78023       -2.41634
H          2.05852        3.73832       -2.69176
C          0.17689        2.77014       -3.22375
H         -0.82049        3.15849       -3.45420
H          0.66539        2.52845       -4.17377
C         -1.97145        3.17461       -0.77213
H         -2.33141        3.37583       -1.77810
C         -3.52652        1.02678        1.90757
H         -4.39258        0.76742        1.31258
C         -0.75166       -2.15924       -2.60190
H         -0.63955       -3.06463       -2.01143
C         -1.27565        1.87571        2.03704
H         -0.37341        2.25583        1.58067
C         -1.05153        0.19132       -4.07019
H         -1.18219        1.09655       -4.65294
C         -1.37509       -2.20307       -3.85721
H         -1.72747       -3.14706       -4.26415
C         -1.52905       -1.01674       -4.58186
H         -2.01275       -1.03134       -5.55467
C         -1.22269        1.51565        3.38690
H         -0.30737        1.67762        3.94475
C         -2.31582        0.90871        4.00504
H         -2.25600        0.60860        5.04733
C         -3.45929        0.64247        3.24624
H         -4.28607        0.09171        3.69342
C          2.10825        5.32544        2.46206
H          1.13329        5.78159        2.25957
H          2.61045        5.92059        3.23252
H          1.95288        4.31465        2.84201
C          3.19152        6.74266        0.68038
H          3.74881        6.72852       -0.26179
H          3.76399        7.31588        1.41655
H          2.23661        7.24922        0.50901
C          4.28846        4.58118        1.37495
H          4.12486        3.55883        1.72030
H          4.90184        5.11013        2.11234
H          4.84165        4.55811        0.42878
H         -5.39957        1.47690       -0.49744
O         -6.33712        1.29474       -0.25663
P         -6.64901       -0.36123       -0.36982
O         -6.40874       -0.78174       -1.83779
O         -8.13365       -0.40541        0.06032
O         -5.67796       -1.00970        0.63954
K         -3.79001       -1.06993       -1.44709
K         -7.24556        0.65974        2.35001
K         -8.95449       -0.77899       -2.36750
P          1.24682       -1.20957        1.54252
C          2.75730       -2.23804        1.44636
C          1.26145       -0.78912        3.33259
C         -0.19857       -2.32043        1.31135
C          4.06188       -1.73921        1.04013
C          2.98291       -3.52081        2.04018
C          2.01202        0.33725        3.70703
C          0.58763       -1.52959        4.31111
C         -1.46480       -1.77729        1.59544
C         -0.12001       -3.60977        0.76664
Fe         3.67625       -3.48605        0.06178
C          5.04537       -2.72019        1.40009
C          4.37891       -0.53310        0.28512
C          4.37439       -3.81348        2.00719
H          2.21261       -4.16194        2.44571
H          2.49767        0.94033        2.94354
C          2.09298        0.71016        5.04883
C          0.65712       -1.14221        5.65074
H         -0.00555       -2.39448        4.02937
H         -1.54199       -0.77798        2.00263
C         -2.62862       -2.51081        1.35525
C         -1.28491       -4.34379        0.51951
H          0.84577       -4.03573        0.52946
C          4.85388       -4.18311       -1.49121
H          6.10243       -2.64236        1.19047
O          5.68322       -0.39316       -0.05305
N          3.56934        0.38409       -0.11932
H          4.83666       -4.73125        2.34524
H          2.67260        1.58460        5.33185
C          1.41062       -0.02571        6.02202
H          0.12440       -1.71496        6.40499
H         -3.60195       -2.06622        1.55604
C         -2.53799       -3.79893        0.81116
H         -1.20838       -5.34581        0.10439
C          4.00387       -3.13489       -1.95285
H          5.93551       -4.16209       -1.47645
C          4.02775       -5.23586       -0.99613
C          5.80382        0.89066       -0.71847
C          4.32975        1.33264       -0.94850
H          1.46328        0.27181        7.06557
H         -3.44243       -4.37274        0.62482
C          2.65063       -3.53541       -1.74170
H          4.33026       -2.18422       -2.35188
H          4.37244       -6.15750       -0.54614
C          2.66713       -4.83838       -1.15353
H          6.36807        0.74333       -1.64060
H          6.34833        1.56374       -0.04933
H          4.16930        2.34044       -0.55532
C          3.90238        1.29889       -2.40749
H          1.77428       -2.94508       -1.96836
H          1.80370       -5.42341       -0.86734
C          4.34794        2.30833       -3.27124
C          3.09096        0.28092       -2.91694
C          3.99644        2.29392       -4.62164
H          4.96718        3.11510       -2.88338
C          2.73677        0.26330       -4.26794
H          2.70408       -0.47653       -2.24452
C          3.19023        1.26774       -5.12467
H          4.34766        3.08390       -5.27952
H          2.09169       -0.52679       -4.64145
H          2.91626        1.25563       -6.17585
125
TS5-1'aCu	Energy: -2465734.9588322
Cu         1.73096        0.52221       -0.69144
O         -5.19497        1.90424       -0.35772
O          0.86972        1.60575       -2.50116
O         -0.60733        3.33727       -2.76720
N          0.80321        2.05279        0.25807
C          0.66473        2.55002        1.46049
C          0.12397        2.49150       -2.02488
C          2.50792        1.26010        2.59833
H          2.90597        0.97270        1.63054
C         -3.98827        1.81390        0.00581
C         -1.64263        1.10288       -0.47953
H         -1.41235        1.05172        0.57799
H         -1.04559        0.43756       -1.09562
C         -0.67054        3.25442       -4.23267
C         -3.68842        2.18367        1.44219
C          1.35839        2.07508        2.65420
C         -0.12169        2.64920       -0.62099
C         -0.75047        3.86155        0.02210
H         -1.83264        3.89159       -0.14681
H         -0.32623        4.78805       -0.38242
C         -0.37561        3.65872        1.50685
H         -1.24038        3.34129        2.09943
H          0.02464        4.55955        1.98440
C         -2.95368        1.37535       -0.86494
H         -3.25901        1.20004       -1.89369
C         -3.96641        3.49074        1.87324
H         -4.33779        4.21544        1.15375
C          3.14779        0.85671        3.76720
H          4.04407        0.24807        3.70954
C         -3.23275        1.24102        2.37867
H         -3.11103        0.20995        2.06867
C          0.87097        2.45061        3.92346
H         -0.01991        3.06510        3.99837
C          2.64984        1.23349        5.01880
H          3.15448        0.91331        5.92585
C          1.50433        2.02752        5.09029
H          1.10547        2.32512        6.05627
C         -3.02510        1.61378        3.70984
H         -2.67904        0.87467        4.42841
C         -3.27504        2.92531        4.12513
H         -3.10841        3.21312        5.15962
C         -3.75269        3.86269        3.20266
H         -3.95399        4.88311        3.51765
C         -1.20343        1.88322       -4.66408
H         -2.11627        1.64519       -4.10714
H         -1.44734        1.90504       -5.73185
H         -0.46335        1.10115       -4.49011
C         -1.67359        4.35594       -4.57953
H         -1.31705        5.32507       -4.21646
H         -1.80849        4.41698       -5.66419
H         -2.64276        4.14871       -4.11497
C          0.70834        3.55641       -4.82747
H          1.42504        2.77689       -4.56250
H          0.63633        3.61607       -5.91894
H          1.07404        4.52038       -4.45645
H         -5.39427        0.16161       -1.28323
O         -5.33609       -0.80440       -1.44089
P         -5.81584       -1.61721       -0.05194
O         -7.32363       -1.32916        0.15690
O         -5.50297       -3.08350       -0.42317
O         -4.93072       -1.05568        1.08347
K         -6.80795        0.80934        1.65121
K         -2.89227       -2.25651       -0.26300
K         -7.99651       -3.61942       -0.87063
P          1.41806       -1.67365       -0.60817
C          3.01314       -2.51550       -0.89700
C          0.29147       -2.38579       -1.89318
C          0.69452       -2.29291        0.97568
C          4.24066       -1.83264       -1.29598
C          3.32300       -3.91573       -0.87338
C         -0.22367       -1.49699       -2.85337
C         -0.12043       -3.73144       -1.92384
C          0.09294       -1.30798        1.78091
C          0.65059       -3.62992        1.40869
Fe         4.52045       -2.86033        0.44682
C          5.25600       -2.82653       -1.48925
C          4.48753       -0.40577       -1.48890
C          4.68826       -4.09988       -1.22957
H          2.64226       -4.71204       -0.61084
H          0.10267       -0.46086       -2.85156
C         -1.15828       -1.93510       -3.79747
C         -1.05028       -4.16758       -2.87096
H          0.27098       -4.44411       -1.20583
H          0.15725       -0.26750        1.48236
C         -0.56678       -1.65016        2.96450
C         -0.00478       -3.97166        2.59335
H          1.14125       -4.41094        0.84001
C          3.91371       -2.14881        2.28897
H          6.28069       -2.61586       -1.75899
O          5.73203       -0.07816       -1.91521
N          3.65659        0.56674       -1.34172
H          5.21380       -5.04505       -1.25322
H         -1.55715       -1.23121       -4.52209
C         -1.58010       -3.26640       -3.80286
H         -1.35904       -5.20948       -2.88387
H         -1.01528       -0.86715        3.56892
C         -0.62444       -2.98494        3.36921
H         -0.02714       -5.00923        2.91541
H          2.96715       -1.66233        2.47392
C          5.12208       -1.50625        1.87984
C          4.16710       -3.55121        2.36501
C          5.78921        1.37812       -1.92488
C          4.30767        1.80563       -1.83466
H         -2.31188       -3.60466       -4.53069
H         -1.13273       -3.25680        4.28979
H          5.24299       -0.44801        1.68622
C          6.12245       -2.51039        1.70563
C          5.53079       -3.77486        2.00551
H          3.43903       -4.31051        2.61605
H          6.38005        1.69814       -1.06060
H          6.28645        1.68780       -2.84440
H          3.90006        1.98978       -2.83602
C          3.97782        2.99267       -0.95826
H          7.13602       -2.34721        1.36392
H          6.02045       -4.73708        1.93283
C          3.14223        4.00208       -1.44837
C          4.40142        3.04782        0.37474
C          2.73543        5.04974       -0.62083
H          2.78711        3.95149       -2.47404
C          3.99464        4.09069        1.20579
H          5.02836        2.25627        0.77831
C          3.15765        5.09361        0.70951
H          2.08304        5.82468       -1.01354
H          4.31506        4.10991        2.24319
H          2.83731        5.90460        1.35763
125
TS5-1aCu	Energy: -2465735.1272682
Cu         1.37603        0.28877       -0.07567
Fe         4.76801       -1.95896       -1.17493
P          1.36395       -1.87409       -0.46071
C          2.77054       -2.23207       -1.56365
C          3.37576       -1.30204       -2.50099
C          4.40520       -2.00228       -3.21616
H          5.05532       -1.56001       -3.95745
C          4.45140       -3.33450       -2.72680
H          5.15886       -4.09464       -3.03019
C          3.45333       -3.47931       -1.72210
H          3.26039       -4.36771       -1.13687
C          4.98580       -0.83577        0.54562
H          4.16799       -0.30671        1.01692
C          5.82287       -0.31815       -0.48901
H          5.74803        0.66748       -0.92983
C          6.72922       -1.34596       -0.88594
H          7.46431       -1.27510       -1.67681
C          6.45557       -2.50208       -0.09443
H          6.94836       -3.46161       -0.18052
C          5.37998       -2.18881        0.78879
H          4.90936       -2.86947        1.48427
O          3.65822        0.70205       -3.73576
C          3.13065        0.12872       -2.62983
N          2.49785        0.89673       -1.80936
C          2.49151        2.25823       -2.37808
C          3.44967        2.13157       -3.59757
H          4.42142        2.59933       -3.41341
H          3.03029        2.50480       -4.53325
C         -0.07905       -2.52830       -1.40251
C         -0.05052       -2.62421       -2.80329
H          0.86631       -2.41306       -3.34603
C         -1.19671       -3.00045       -3.50923
H         -1.15632       -3.08410       -4.59216
C         -2.38185       -3.29121       -2.82644
H         -3.26615       -3.60531       -3.37556
C         -2.41628       -3.20085       -1.42984
H         -3.32785       -3.42848       -0.88240
C         -1.27618       -2.81120       -0.72375
H         -1.31894       -2.74191        0.35535
C          1.63131       -3.03071        0.93259
C          2.25545       -2.51307        2.07807
H          2.49247       -1.45497        2.12624
C          2.53957       -3.34694        3.16043
H          3.02242       -2.93792        4.04394
C          2.18096       -4.69771        3.11583
H          2.39159       -5.34523        3.96231
C          1.54040       -5.21219        1.98505
H          1.25213       -6.25916        1.95191
C          1.27034       -4.38417        0.89345
H          0.76498       -4.78773        0.02068
H          1.47057        2.47570       -2.71276
C          2.93231        3.33663       -1.41186
C          2.60723        4.67072       -1.68847
C          3.72611        3.04474       -0.29763
C          3.08654        5.70123       -0.87799
H          1.97856        4.90398       -2.54563
C          4.20072        4.07435        0.51727
H          3.94505        2.01054       -0.05564
C          3.88986        5.40466        0.22657
H          2.83014        6.73212       -1.10563
H          4.81387        3.83458        1.38008
H          4.26303        6.20407        0.86022
O         -3.58418        1.02830        0.61303
O          2.28279        0.87947        1.90565
O          2.16569        2.67883        3.30371
N          0.33983        1.97638        0.30916
C         -0.43584        2.75872       -0.39510
C          1.79277        1.98434        2.22297
C         -0.87695        1.12908       -2.27509
H         -0.21277        0.40654       -1.81636
C         -2.64499        0.88439        1.46232
C         -0.87315        2.12132        2.81667
H         -0.48170        1.23804        3.30848
H         -0.72566        3.02017        3.41007
C          3.04373        2.10966        4.34443
C         -2.34298       -0.53531        1.89369
C         -1.09920        2.37200       -1.64241
C          0.68183        2.59795        1.52062
C          0.49807        4.10442        1.35615
H          0.12500        4.60168        2.25403
H          1.45062        4.57172        1.09176
C         -0.49189        4.17315        0.16851
H         -1.50661        4.44527        0.47502
H         -0.17668        4.90002       -0.58972
C         -2.05104        2.02339        2.05608
H         -2.54371        2.94669        1.76195
C         -3.41786       -1.44317        1.80078
H         -4.33809       -1.12445        1.32052
C         -1.48224        0.82074       -3.49234
H         -1.26851       -0.13664       -3.96059
C         -1.12259       -1.01586        2.40380
H         -0.22937       -0.40442        2.37215
C         -1.99205        3.27071       -2.26216
H         -2.20515        4.22620       -1.79504
C         -2.35631        1.73293       -4.10092
H         -2.81932        1.49874       -5.05601
C         -2.61667        2.95288       -3.46901
H         -3.29854        3.66668       -3.92264
C         -1.02140       -2.31841        2.90399
H         -0.07615       -2.66330        3.30611
C         -2.11025       -3.18970        2.85379
H         -2.01452       -4.20468        3.22986
C         -3.30203       -2.75193        2.26796
H         -4.13800       -3.43982        2.15003
C          2.41119        0.83331        4.90989
H          1.38094        1.03063        5.22506
H          2.97969        0.50210        5.78558
H          2.40462        0.02982        4.17145
C          3.06174        3.21876        5.39726
H          3.45344        4.14644        4.96821
H          3.69701        2.92794        6.23995
H          2.05083        3.41062        5.77033
C          4.44813        1.86616        3.78613
H          4.44071        1.10286        3.00737
H          5.10977        1.53785        4.59513
H          4.85606        2.79359        3.37233
H         -5.35927        1.01702        1.04921
O         -6.30709        0.80101        1.20768
P         -6.88985       -0.14067       -0.06379
O         -6.73690        0.67566       -1.36723
O         -8.35329       -0.36241        0.38027
O         -6.02330       -1.42084       -0.02479
K         -4.19191       -0.17876       -1.66904
K         -7.15536       -1.54500        2.52184
K         -9.27246        1.26137       -1.40952
125
TS5-1'aCu/entL2	Energy: -2465734.8403270
Cu        -1.56947        0.30267       -0.08299
O          4.71059        1.88337        1.82633
O         -1.78385       -0.10458        2.19548
O         -0.93867        0.85898        4.09246
N         -0.73926        1.95760        0.69499
C         -0.54894        3.18379        0.30700
C         -1.11311        0.79151        2.76075
C         -0.71988        2.71959       -2.14758
H         -0.50499        1.67420       -1.95859
C          3.49959        1.74410        1.48740
C          1.34936        0.46300        1.73007
H          1.11915        0.51380        0.67259
H          0.90872       -0.39996        2.22352
C         -1.47212       -0.14508        5.02067
C          3.07212        2.54987        0.28071
C         -0.74894        3.62779       -1.07122
C         -0.35741        1.78120        2.04463
C          0.14538        3.09462        2.60586
H          1.22468        3.02570        2.81232
H         -0.35382        3.36584        3.53921
C         -0.14015        4.09139        1.45265
H          0.72181        4.71026        1.18983
H         -0.97452        4.76492        1.68962
C          2.59812        0.89731        2.19024
H          2.96486        0.54863        3.15442
C          3.20517        3.94809        0.32548
H          3.50525        4.42210        1.25635
C         -0.91650        3.15528       -3.45436
H         -0.87371        2.43548       -4.26769
C          2.71554        1.94004       -0.93049
H          2.69169        0.86236       -0.98668
C         -0.94831        4.99136       -1.35331
H         -0.95981        5.71160       -0.54117
C         -1.13567        4.51158       -3.71929
H         -1.28409        4.85361       -4.73976
C         -1.14665        5.42715       -2.66281
H         -1.30676        6.48358       -2.86000
C          2.49377        2.71061       -2.07439
H          2.22322        2.21637       -3.00296
C          2.60756        4.10222       -2.01932
H          2.40323        4.70235       -2.90126
C          2.96099        4.71916       -0.81415
H          3.04581        5.80162       -0.76172
C         -0.93230       -1.53979        4.67872
H          0.15038       -1.49118        4.51342
H         -1.12040       -2.21950        5.51696
H         -1.41436       -1.94370        3.78818
C         -0.91893        0.32735        6.36670
H         -1.24646        1.35073        6.57407
H         -1.27420       -0.32361        7.17200
H          0.17571        0.31203        6.35879
C         -3.00272       -0.10780        5.01281
H         -3.39382       -0.37745        4.03004
H         -3.39410       -0.81288        5.75424
H         -3.35530        0.89427        5.27795
H          5.36177        0.10151        1.91213
O          5.54275       -0.84769        1.72985
P          5.85981       -1.09353        0.09027
O          7.21190       -0.40930       -0.22665
O          5.90927       -2.63568        0.03050
O          4.66170       -0.46198       -0.64873
K          6.10267        1.94423       -0.68435
K          3.39030       -2.44227        1.06261
K          8.49245       -2.67463       -0.15572
P         -0.89313       -1.51400       -1.12846
C         -2.37502       -2.24136       -1.90099
C          0.28260       -1.23845       -2.51227
C         -0.14983       -2.92056       -0.19963
C         -3.60817       -1.52485       -2.19771
C         -2.58105       -3.59778       -2.30913
C         -0.15975       -0.96629       -3.81553
C          1.65337       -1.14067       -2.22758
C         -0.28211       -2.91272        1.19883
C          0.51895       -3.98964       -0.82085
Fe        -3.97140       -3.02207       -0.87095
C         -4.52721       -2.45736       -2.78605
C         -3.96405       -0.14981       -1.86658
C         -3.89291       -3.72566       -2.84594
H         -1.86758       -4.40010       -2.18443
H         -1.21720       -1.03250       -4.05748
C          0.76054       -0.61209       -4.80634
C          2.57555       -0.79414       -3.21344
H          2.02364       -1.31241       -1.22289
H         -0.77327       -2.07072        1.67636
C          0.21618       -3.97361        1.96353
C          1.02036       -5.04763       -0.05621
H          0.65655       -3.99005       -1.89851
C         -5.70164       -3.44962        0.18801
H         -5.53934       -2.22296       -3.08295
O         -5.14123        0.28644       -2.37415
N         -3.29741        0.68647       -1.14546
H         -4.34759       -4.64376       -3.19329
H          0.40930       -0.40969       -5.81467
C          2.12474       -0.52732       -4.51040
H          3.62196       -0.71955       -2.92855
H          0.09048       -3.96330        3.04307
C          0.86225       -5.04627        1.33656
H          1.52510       -5.87601       -0.54593
C         -5.10873       -2.24621        0.67420
H         -6.68033       -3.53984       -0.26462
C         -4.75175       -4.50297        0.35211
C         -5.39433        1.57294       -1.74062
C         -4.01054        1.98539       -1.19001
H          2.83218       -0.25479       -5.28882
H          1.23696       -5.87857        1.92656
C         -3.79387       -2.54985        1.13873
H         -5.55685       -1.26106        0.64953
H         -4.88649       -5.53216        0.04613
C         -3.57392       -3.94819        0.93705
H         -6.12752        1.41844       -0.94122
H         -5.79956        2.24814       -2.49457
H         -3.48122        2.61454       -1.91620
C         -4.04387        2.70615        0.13770
H         -3.08988       -1.83019        1.53357
H         -2.65781       -4.48199        1.14989
C         -3.96853        4.10290        0.17006
C         -4.13215        1.99813        1.34167
C         -3.98069        4.78480        1.38835
H         -3.87099        4.65705       -0.75992
C         -4.13486        2.67740        2.55996
H         -4.13979        0.91275        1.32838
C         -4.06025        4.07213        2.58737
H         -3.92011        5.86973        1.40052
H         -4.18662        2.11464        3.48630
H         -4.06076        4.60008        3.53696
125
TS5-1aCu/entL2	Energy: -2465731.9496983
Cu         1.38769       -0.25967        0.17090
Fe         5.41297        0.62096        0.99398
P          3.14025       -1.30283       -0.75043
C          4.51059       -1.13470        0.43385
C          4.35149       -0.89065        1.85793
C          5.66213       -0.84181        2.44568
H          5.86764       -0.64067        3.48717
C          6.61479       -1.04438        1.41367
H          7.68974       -1.01185        1.53146
C          5.91619       -1.22715        0.18649
H          6.36438       -1.36447       -0.78753
C          4.30657        2.22739        0.30257
H          3.29056        2.14432       -0.05978
C          4.69674        2.44435        1.65986
H          4.02798        2.55537        2.50364
C          6.12192        2.42904        1.72393
H          6.72001        2.52737        2.62036
C          6.61713        2.20375        0.40397
H          7.65771        2.10023        0.12558
C          5.49815        2.07944       -0.47258
H          5.53797        1.85818       -1.53039
O          3.28990       -0.62184        3.94984
C          3.13095       -0.62147        2.60722
N          1.94189       -0.37236        2.15901
C          1.05115       -0.15559        3.31804
C          2.02363       -0.22956        4.53175
H          2.15912        0.74099        5.01646
H          1.74679       -0.97825        5.27682
C          2.96855       -3.11893       -0.96689
C          3.62842       -4.05054       -0.15479
H          4.33348       -3.71329        0.59928
C          3.38649       -5.41836       -0.31440
H          3.90683       -6.13328        0.31742
C          2.49091       -5.86448       -1.28657
H          2.30567       -6.92787       -1.41019
C          1.82956       -4.93930       -2.10058
H          1.12235       -5.27996       -2.85110
C          2.06093       -3.57596       -1.93777
H          1.52975       -2.86015       -2.56019
C          3.85036       -0.73408       -2.34034
C          3.44725        0.52125       -2.81895
H          2.71053        1.09059       -2.26119
C          3.99579        1.03137       -3.99762
H          3.68372        2.00722       -4.35875
C          4.93800        0.28588       -4.71044
H          5.36280        0.68129       -5.62891
C          5.32454       -0.97708       -4.25023
H          6.04571       -1.56401       -4.81231
C          4.78089       -1.48877       -3.07155
H          5.06964       -2.47767       -2.72540
H          0.32948       -0.98227        3.34783
C          0.29278        1.15456        3.27047
C         -0.93416        1.26461        3.93515
C          0.82899        2.27893        2.63231
C         -1.61128        2.48425        3.97514
H         -1.36524        0.39125        4.42079
C          0.15372        3.49902        2.67443
H          1.74944        2.18423        2.06731
C         -1.06392        3.60689        3.35006
H         -2.56341        2.55710        4.49346
H          0.57423        4.36358        2.17110
H         -1.58590        4.55923        3.38413
O         -5.46689        1.65796       -0.38217
O          1.15728        1.84031       -0.63171
O         -0.30298        2.86720       -2.06601
N         -0.45040       -0.42676       -0.69303
C         -1.21469       -1.41028       -1.09179
C          0.09498        1.84478       -1.29562
C         -0.26518       -3.11983        0.50056
H          0.28397       -2.33747        1.01419
C         -4.28639        2.09976       -0.17233
C         -1.91545        1.63105        0.46288
H         -1.26757        1.08659        1.13769
H         -1.61058        2.65481        0.28618
C          0.41812        4.14651       -2.15363
C         -4.04064        3.54005       -0.52654
C         -1.07628       -2.78316       -0.60996
C         -0.88251        0.79031       -1.24267
C         -1.93652        0.53757       -2.30194
H         -1.55509        0.76896       -3.30239
H         -2.82610        1.15529       -2.13880
C         -2.24540       -0.97113       -2.11860
H         -2.12770       -1.53519       -3.05364
H         -3.26627       -1.14692       -1.75828
C         -3.26904        1.29342        0.39861
H         -3.58537        0.29657        0.70208
C         -4.51560        4.02490       -1.75401
H         -5.02793        3.33919       -2.42199
C         -0.14298       -4.44017        0.92693
H          0.51560       -4.67482        1.75887
C         -3.41378        4.43295        0.35684
H         -3.06976        4.07386        1.32225
C         -1.77934       -3.82831       -1.25116
H         -2.42767       -3.60232       -2.09080
C         -0.83392       -5.46801        0.26861
H         -0.71747       -6.49972        0.58811
C         -1.65397       -5.15137       -0.82017
H         -2.19355       -5.93709       -1.34249
C         -3.24436        5.77466        0.00933
H         -2.76608        6.45750        0.70710
C         -3.69352        6.24028       -1.22893
H         -3.55625        7.28272       -1.50289
C         -4.33091        5.36041       -2.10975
H         -4.68919        5.71897       -3.07104
C          1.80246        3.92790       -2.77127
H          1.71113        3.34886       -3.69674
H          2.25242        4.89622       -3.01577
H          2.46649        3.40084       -2.08455
C         -0.47882        4.95867       -3.08930
H         -1.48309        5.05436       -2.66683
H         -0.06055        5.96006       -3.23518
H         -0.55702        4.46749       -4.06475
C          0.49784        4.79906       -0.77143
H          1.12923        4.21316       -0.10243
H          0.92137        5.80499       -0.86737
H         -0.50399        4.88750       -0.33902
H         -5.40788       -0.07782       -0.88477
O         -5.36373       -1.05673       -1.02784
P         -5.92614       -1.81974        0.36109
O         -7.41156       -1.39887        0.45255
O         -5.72032       -3.30980        0.01296
O         -5.07630       -1.31898        1.55337
K         -6.80799        0.78724        1.79737
K         -3.68154       -3.53218        1.63350
K         -7.72667       -2.88178       -1.73875
107
TS4'Cu	Energy: -2200198.1506060
Cu        -0.51263        0.43310        0.20470
O          0.59417        2.44061       -0.25527
O          2.62570        3.33316        0.25809
N          1.10698        0.21975        1.32213
C          1.47209       -0.53851        2.30648
C          1.68497        2.34469        0.31058
C         -0.28090       -2.31725        2.03752
H         -0.34571       -2.08267        0.98109
C          2.24364        4.70422       -0.13500
C          0.63974       -1.62269        2.84701
C          2.17182        1.13983        0.97426
C          3.11504        1.19051        2.18152
H          2.80870        1.96326        2.90074
H          4.14771        1.36015        1.87137
C          2.88782       -0.22068        2.76463
H          3.03193       -0.29122        3.84744
H          3.54672       -0.95109        2.26620
C         -1.07456       -3.33046        2.57163
H         -1.76028       -3.86998        1.92477
C          0.74633       -1.98911        4.20109
H          1.44599       -1.46825        4.84773
C         -0.97579       -3.66666        3.92483
H         -1.59633       -4.45650        4.33883
C         -0.06144       -2.99163        4.73717
H          0.02495       -3.24689        5.78971
C          1.12493        5.21178        0.78069
H          1.42395        5.10931        1.82949
H          0.93758        6.27165        0.57822
H          0.19671        4.66352        0.61873
C          3.53163        5.49501        0.10657
H          4.34204        5.15040       -0.54943
H          3.36809        6.55686       -0.10131
H          3.86210        5.38571        1.14375
C          1.83533        4.75886       -1.61162
H          0.90485        4.21781       -1.78119
H          1.70538        5.80311       -1.91635
H          2.61608        4.32422       -2.25085
P         -2.56508        1.22660        0.29080
C         -3.43531        0.62593       -1.20148
C         -2.63711        3.05213        0.10097
C         -3.68380        0.84151        1.69017
C         -2.82458       -0.08453       -2.31753
C         -4.81729        0.79618       -1.53451
C         -2.47011        3.62713       -1.16796
C         -2.71132        3.88745        1.22552
C         -3.24611       -0.12426        2.60787
C         -4.94876        1.42692        1.86034
Fe        -4.31062       -1.20783       -1.45396
C         -3.84925       -0.33901       -3.28931
C         -1.44542       -0.53550       -2.47933
C         -5.06751        0.20173       -2.80275
H         -5.55814        1.26156       -0.90072
H         -2.39706        2.99119       -2.04582
C         -2.39460        5.01281       -1.31014
C         -2.64012        5.27417        1.07932
H         -2.83274        3.45686        2.21550
H         -2.25607       -0.55761        2.49674
C         -4.07634       -0.53733        3.65175
C         -5.77531        1.01862        2.90731
H         -5.27965        2.21350        1.18829
C         -3.65212       -3.14142       -1.09129
H         -3.70405       -0.88159       -4.21233
O         -1.15398       -1.08945       -3.68619
N         -0.48109       -0.48373       -1.62589
H         -6.03103        0.12962       -3.28946
H         -2.27280        5.44618       -2.29920
C         -2.48224        5.84033       -0.18764
H         -2.70863        5.91116        1.95694
H         -3.72686       -1.29663        4.34571
C         -5.34481        0.02794        3.79746
H         -6.75364        1.47439        3.03251
H         -2.72648       -3.54956       -1.46996
C         -4.91977       -3.17122       -1.74428
C         -3.80241       -2.42788        0.13524
C          0.28856       -1.27252       -3.70232
C          0.69345       -1.18750       -2.21557
H         -2.42898        6.91964       -0.29978
H         -5.99359       -0.29016        4.60877
H         -5.12757       -3.60590       -2.71321
C         -5.85569       -2.47841       -0.91676
C         -5.16606       -2.01899        0.24522
H         -3.01537       -2.19831        0.83742
H          0.49945       -2.23129       -4.17841
H          0.71977       -0.45994       -4.29688
H          1.59006       -0.58142       -2.05825
C          0.88056       -2.52920       -1.52410
H         -6.89580       -2.29503       -1.15274
H         -5.58191       -1.42056        1.04464
C          1.88852       -2.67929       -0.56376
C          0.02287       -3.60832       -1.78713
C          2.03483       -3.89040        0.12241
H          2.56197       -1.85473       -0.35344
C          0.16568       -4.81440       -1.09808
H         -0.76144       -3.50498       -2.53325
C          1.17346       -4.95872       -0.13761
H          2.81702       -3.97021        0.87309
H         -0.50893       -5.64009       -1.30882
H          1.27474       -5.89327        0.40770
H          2.84671        0.56422        0.03454
O          3.53569        0.01719       -0.95783
P          5.01436       -0.52177       -0.56763
O          4.88445       -1.83388        0.28995
O          5.70042        0.60875        0.27357
O          5.72627       -0.78224       -1.91693
K          4.88752       -3.22457       -2.00586
K          4.90722        2.28037       -1.59003
K          6.53869       -0.95166        2.10840
107
TS4Cu	Energy: -2200209.6599329
Cu         0.11172        0.69219       -0.32255
Fe         4.28641       -0.11500        0.07809
P          1.16067       -1.10774       -1.05903
C          2.90195       -0.59788       -1.35444
C          3.37367        0.77099       -1.51541
C          4.79175        0.72999       -1.74468
H          5.42306        1.59789       -1.86842
C          5.19952       -0.62754       -1.73486
H          6.21609       -0.98407       -1.83432
C          4.05333       -1.43767       -1.49947
H          4.06259       -2.51171       -1.39190
C          3.33644       -0.06500        1.91242
H          2.26393       -0.08870        2.02304
C          4.11190        1.11916        1.72903
H          3.72088        2.12766        1.68584
C          5.47475        0.73676        1.54768
H          6.30357        1.40313        1.34795
C          5.54213       -0.68866        1.62097
H          6.43262       -1.28848        1.48513
C          4.22151       -1.18335        1.84566
H          3.92802       -2.22315        1.90430
O          3.34916        3.13917       -1.65787
C          2.62738        2.01696       -1.41784
N          1.37259        2.17782       -1.15547
C          1.07007        3.62572       -1.30367
C          2.48075        4.25543       -1.32957
H          2.77859        4.64186       -0.34888
H          2.61502        5.02684       -2.08853
C          0.68697       -1.69934       -2.73915
C          0.92398       -0.84179       -3.82847
H          1.46472        0.08875       -3.67483
C          0.46985       -1.17200       -5.10591
H          0.66620       -0.50147       -5.93817
C         -0.22450       -2.36790       -5.31759
H         -0.56666       -2.63173       -6.31449
C         -0.46077       -3.22810       -4.24108
H         -0.99155       -4.16402       -4.39987
C         -0.01379       -2.89515       -2.95776
H         -0.25373       -3.52725       -2.11300
C          1.32857       -2.58188        0.01873
C          0.84498       -2.45699        1.33050
H          0.26641       -1.58506        1.61340
C          1.04941       -3.48678        2.25258
H          0.68069       -3.37035        3.26780
C          1.70819       -4.66125        1.86610
H          1.88436       -5.45394        2.58937
C          2.14291       -4.81230        0.54207
H          2.64819       -5.72389        0.23286
C          1.95415       -3.77421       -0.37722
H          2.28923       -3.90177       -1.40276
H          0.58051        3.75595       -2.27806
C          0.15451        4.16926       -0.23223
C         -0.99211        4.88779       -0.58435
C          0.43923        3.95529        1.12182
C         -1.84318        5.39205        0.40140
H         -1.22840        5.04283       -1.63433
C         -0.41028        4.45411        2.10826
H          1.30054        3.35695        1.40194
C         -1.55247        5.17674        1.75018
H         -2.73063        5.94980        0.11549
H         -0.19000        4.26515        3.15449
H         -2.21241        5.56787        2.51967
O          0.35488        0.95325        1.94816
O         -1.08533        1.32427        3.67137
N         -1.72278        1.34482        0.13624
C         -2.78222        1.80933       -0.44294
C         -0.78541        1.17369        2.37908
C         -1.77778        1.94496       -2.75520
H         -0.79266        1.77245       -2.33776
C         -0.17204        0.86838        4.74017
C         -2.89461        2.02023       -1.89376
C         -1.98385        1.10980        1.53816
C         -3.26014        1.87623        1.88955
H         -3.86561        1.36297        2.64283
H         -3.02631        2.87436        2.27529
C         -3.94968        1.96603        0.51388
H         -4.60947        1.10369        0.34996
H         -4.51318        2.89196        0.36201
C         -1.92807        2.06776       -4.13489
H         -1.05309        1.99889       -4.77578
C         -4.16035        2.24836       -2.47065
H         -5.03807        2.31257       -1.83622
C         -3.19447        2.27784       -4.69400
H         -3.31002        2.37757       -5.76944
C         -4.30728        2.37181       -3.85380
H         -5.29380        2.54473       -4.27488
C          0.19450       -0.60304        4.50381
H         -0.68037       -1.15408        4.14046
H          0.53917       -1.04832        5.44354
H          0.99043       -0.70498        3.76569
C         -1.04059        1.01710        5.98996
H         -1.39077        2.04908        6.09333
H         -0.46505        0.75251        6.88267
H         -1.91344        0.35821        5.92945
C          1.05440        1.78051        4.80941
H          1.64507        1.70916        3.89491
H          1.68336        1.48560        5.65664
H          0.74890        2.82195        4.95945
H         -2.14636       -0.11189        1.64015
O         -2.14820       -1.51642        1.87072
P         -2.81767       -2.24666        0.61375
O         -1.74894       -2.63108       -0.47152
O         -3.88574       -1.25499        0.03120
O         -3.50560       -3.53867        1.17390
K         -1.59223       -5.08342        0.50751
K         -4.98279       -1.78422        2.49579
K         -2.86194       -1.20313       -2.36019
131
TS4-4'Ru	Energy: -2999946.7486957
Ru         0.95018       -0.20607        0.03212
P          0.89516       -1.22996       -2.09332
P          1.73736        1.81930       -0.94703
N          2.93472       -0.67746        0.72406
N          0.85720        0.37618        2.08503
C          0.89053       -0.09456       -3.59302
C          0.20324        1.25101       -3.34306
C          1.10478        2.28535       -2.66306
C         -0.27802        0.80198        2.68386
C         -0.32304        1.15430        4.02595
C          0.84001        1.06000        4.78945
C          1.99844        0.59380        4.17936
C          1.98380        0.24061        2.82664
C          3.19712       -0.36657        2.17238
C         -0.62717       -2.21488       -2.46128
C         -1.88404       -1.58895       -2.40732
C         -3.03971       -2.31286       -2.69454
C         -2.96933       -3.66920       -3.01618
C         -1.72393       -4.29240       -3.08634
C         -0.55934       -3.56809       -2.82356
C          2.26535       -2.38089       -2.57033
C          2.95561       -3.08062       -1.57311
C          4.03368       -3.91219       -1.88314
C          4.42752       -4.07039       -3.21157
C          3.73063       -3.40341       -4.22464
C          2.65935       -2.56731       -3.90966
C          3.56974        1.75574       -1.36496
C          4.07991        0.58798       -1.96014
C          5.42406        0.47739       -2.31837
C          6.29751        1.54223       -2.09170
C          5.80887        2.71205       -1.50880
C          4.46255        2.81882       -1.15059
C          1.67704        3.45838       -0.05760
C          1.63953        3.47777        1.34360
C          1.63459        4.68279        2.05503
C          1.66219        5.90351        1.37309
C          1.70571        5.90129       -0.02659
C          1.72147        4.69361       -0.72937
H          3.20649       -1.67199        0.65176
H          3.62347       -0.18885        0.15678
H          1.92733        0.07722       -3.90344
H          0.38967       -0.63322       -4.40292
H         -0.70868        1.12011       -2.75695
H         -0.09633        1.66685       -4.31941
H          1.97577        2.49277       -3.29575
H          0.53804        3.20429       -2.52668
H         -1.15740        0.88073        2.06126
H         -1.26605        1.47607        4.45582
H          0.84094        1.32126        5.84396
H          2.91374        0.47288        4.74810
H          3.34066       -1.35441        2.62681
H         -1.98631       -0.55424       -2.10987
H         -4.00285       -1.81805       -2.63181
H         -3.88023       -4.23335       -3.19712
H         -1.65167       -5.34682       -3.34052
H          0.40199       -4.06679       -2.89445
H          2.66558       -3.00832       -0.53528
H          4.55001       -4.40010       -1.06175
H          5.26929       -4.71129       -3.46139
H          4.02131       -3.53251       -5.26441
H          2.13259       -2.07121       -4.71785
H          3.43899       -0.26697       -2.12891
H          5.77899       -0.45056       -2.75801
H          7.34747        1.45828       -2.35783
H          6.47790        3.54784       -1.32074
H          4.11982        3.73745       -0.68811
H          1.60805        2.54740        1.88745
H          1.62296        4.65977        3.14215
H          1.67558        6.84233        1.92117
H          1.75000        6.84117       -0.57140
H          1.78662        4.72533       -1.81202
C          4.53689        0.38656        2.45539
C          5.69880       -0.19331        1.63078
C          4.46646        1.91050        2.30717
H          4.75997        0.16618        3.50855
H          5.65356        0.13416        0.58433
H          6.65034        0.17203        2.03435
H          5.69407       -1.28743        1.65171
H          5.45095        2.35133        2.50328
H          4.17979        2.19610        1.29337
H          3.75220        2.36356        3.00140
C         -0.25878       -3.09397        1.10088
H          0.42989       -1.84031        0.61357
C          0.62402       -4.13315        0.49592
C         -0.18599       -2.82702        2.58437
Cl         4.24281       -3.50243        1.61844
C          1.41256       -5.01842        1.11027
H          0.49916       -4.18259       -0.57924
C         -1.35658       -2.63042        3.33116
C          1.05099       -2.82668        3.24795
H          1.96186       -5.75120        0.52775
H          1.56157       -5.05291        2.18113
C         -1.29014       -2.45143        4.71326
H         -2.31317       -2.58160        2.83014
C          1.11097       -2.66199        4.63003
H          1.97118       -2.96958        2.68875
C         -0.05862       -2.47289        5.37035
H         -2.20768       -2.29928        5.27640
H          2.07963       -2.67968        5.12298
H         -0.01038       -2.34361        6.44899
Cl        -4.19446        5.27323       -0.90377
P         -2.04167        1.78659       -0.38127
K         -2.61644        3.56848       -2.97913
O         -2.65587        2.15385        0.99083
O         -3.12523        1.47744       -1.44685
O         -1.03544        2.84709       -0.87922
K         -1.71106        4.66136        0.98659
K         -5.19126        2.41252        0.08755
O         -1.18324        0.37122       -0.16405
H         -1.84421       -0.31705        0.31801
O         -1.42785       -3.11034        0.50383
C         -4.09177       -0.98164        0.61005
H         -4.10656       -0.32009       -0.27348
C         -4.77363       -0.23522        1.75543
C         -4.84425       -2.24320        0.20853
C         -6.03702       -0.35591        2.18028
H         -4.08999        0.46990        2.22793
C         -4.53717       -3.50055        0.73811
C         -5.89445       -2.14644       -0.71503
H         -6.40561        0.22015        3.02752
H         -6.72899       -1.06606        1.73385
C         -5.24920       -4.63275        0.33850
H         -3.71567       -3.60428        1.43620
C         -6.61733       -3.27305       -1.11023
H         -6.13273       -1.17568       -1.14867
C         -6.29132       -4.52577       -0.58512
H         -4.98192       -5.60409        0.74641
H         -7.42255       -3.17530       -1.83443
H         -6.84138       -5.41005       -0.89639
H         -2.11530       -2.25166        0.73122
O         -2.75484       -1.17837        0.99891
131
TS4-4Ru	Energy: -2999965.8142971
Ru         1.24552       -0.19134       -0.03515
P          1.69081       -1.48747       -1.91549
P          2.24789        1.65589       -1.03086
N          2.92453       -0.89051        1.14094
N          0.90156        0.69816        1.95302
C          2.19817       -0.54865       -3.45443
C          1.32425        0.70026       -3.64830
C          1.71655        1.93318       -2.80948
C         -0.20882        1.38345        2.28630
C         -0.35596        2.01502        3.51701
C          0.67990        1.93212        4.44581
C          1.80258        1.17782        4.12106
C          1.88477        0.54627        2.87456
C          3.00338       -0.40959        2.55829
C          0.32383       -2.51327       -2.62014
C         -0.95907       -1.95665       -2.73063
C         -1.98364       -2.67390       -3.35010
C         -1.75392       -3.96320       -3.83002
C         -0.48519       -4.53464       -3.69910
C          0.55126       -3.81156       -3.10692
C          3.05511       -2.71097       -1.70152
C          3.01383       -3.55078       -0.57690
C          4.05024       -4.44764       -0.31469
C          5.13541       -4.53404       -1.18875
C          5.17770       -3.72316       -2.32600
C          4.14577       -2.81761       -2.58273
C          4.10810        1.69484       -1.14586
C          4.80535        0.48082       -1.26443
C          6.19964        0.44517       -1.30862
C          6.93056        1.63166       -1.23100
C          6.25324        2.84823       -1.12361
C          4.85767        2.88104       -1.08317
C          1.94735        3.35556       -0.31370
C          2.08553        3.52881        1.07282
C          1.91046        4.77786        1.67390
C          1.60401        5.89623        0.89170
C          1.47184        5.74396       -0.49401
C          1.63577        4.48774       -1.08780
H          2.93683       -1.91760        1.23361
H          3.78815       -0.64739        0.66249
H          3.25133       -0.25905       -3.37760
H          2.10222       -1.22646       -4.30936
H          0.28161        0.45842       -3.43282
H          1.36743        1.00010       -4.70378
H          2.52531        2.49071       -3.29852
H          0.82800        2.56768       -2.74372
H         -0.98691        1.42353        1.52871
H         -1.28122        2.53732        3.74411
H          0.60450        2.41519        5.41633
H          2.60741        1.05099        4.83634
H          2.80109       -1.31751        3.14927
H         -1.15098       -0.97846       -2.31073
H         -2.96764       -2.22241       -3.43730
H         -2.55811       -4.52534       -4.29959
H         -0.29843       -5.54243       -4.06154
H          1.53433       -4.26331       -3.01905
H          2.18512       -3.50713        0.12290
H          4.00419       -5.03074        0.59921
H          5.94801       -5.22615       -0.98316
H          6.01504       -3.79132       -3.01650
H          4.20225       -2.20003       -3.47285
H          4.26610       -0.45607       -1.32014
H          6.70334       -0.51392       -1.39468
H          8.01669        1.60955       -1.25133
H          6.81236        3.77865       -1.06492
H          4.35574        3.83829       -0.98683
H          2.33797        2.68136        1.69230
H          2.02860        4.87324        2.75011
H          1.49388        6.87632        1.35006
H          1.25511        6.60759       -1.11907
H          1.51896        4.40417       -2.16044
C          4.42745        0.04713        2.98283
C          5.48037       -1.00985        2.60348
C          4.82677        1.43623        2.46783
H          4.40564        0.08696        4.08045
H          5.70385       -0.98509        1.52868
H          6.42050       -0.79946        3.12643
H          5.13894       -2.01846        2.85817
H          5.84994        1.67572        2.77994
H          4.80140        1.48308        1.37560
H          4.16915        2.22181        2.85534
C         -1.05111       -2.45020        0.87936
H          0.16514       -1.62824        0.52279
C         -0.37601       -3.78056        0.68941
C         -1.23902       -1.88999        2.27819
Cl         2.97432       -3.68293        2.88212
C          0.01062       -4.65740        1.61870
H         -0.27891       -4.02113       -0.36644
C         -2.46594       -1.30064        2.60617
C         -0.24073       -1.96568        3.25993
H          0.45501       -5.60523        1.32934
H         -0.06060       -4.47313        2.68312
C         -2.70491       -0.80917        3.89080
H         -3.23534       -1.25758        1.84652
C         -0.48057       -1.47796        4.54389
H          0.72531       -2.40592        3.02396
C         -1.71092       -0.89702        4.86749
H         -3.67403       -0.37594        4.13600
H          0.30378       -1.55256        5.29235
H         -1.89262       -0.52113        5.87155
Cl        -4.81921        4.41847       -0.30782
P         -1.62086        1.71506       -1.15011
K         -1.68275        4.48732        0.48102
O         -2.81925        1.15419       -2.17623
O         -1.21670        3.05053       -1.81173
O         -2.27959        1.93649        0.23030
K         -4.68494        1.31705        0.81026
K         -3.57238        3.54324       -3.01037
O         -0.55746        0.60573       -1.14171
H         -3.19643        0.31383       -1.81234
O         -1.97987       -2.24437        0.01842
C         -4.77369       -1.89922       -1.06519
H         -4.16381       -2.77650       -1.30859
C         -5.56172       -1.48469       -2.27813
C         -5.61352       -2.20821        0.17011
C         -5.75953       -2.25256       -3.34977
H         -5.97530       -0.47540       -2.24928
C         -6.85788       -1.60568        0.40730
C         -5.05077       -3.01536        1.16884
H         -6.34108       -1.91152       -4.20199
H         -5.34824       -3.25793       -3.41053
C         -7.51696       -1.79090        1.62738
H         -7.33161       -1.00974       -0.36948
C         -5.70679       -3.20112        2.38626
H         -4.07315       -3.45788        0.99713
C         -6.93908       -2.58484        2.62220
H         -8.48825       -1.33042        1.79222
H         -5.24907       -3.81931        3.15340
H         -7.45178       -2.73180        3.56906
H         -3.03724       -1.25150       -0.33083
O         -3.88818       -0.81502       -0.72137
130
TS4-3'Ru	Energy: -2962973.3069913
Ru         1.03416       -0.23448        0.02645
P          0.48445       -1.95408       -1.45573
P          2.57424        0.54906       -1.53189
N          2.37491       -1.35462        1.30584
N          1.70010        1.25446        1.46377
C          1.06315       -1.67361       -3.22320
C          0.78864       -0.23393       -3.69503
C          1.82592        0.81073       -3.23578
C          1.29706        2.53942        1.43871
C          1.82675        3.50690        2.28326
C          2.81401        3.13800        3.19332
C          3.22431        1.81004        3.22456
C          2.65303        0.88033        2.35126
C          3.00861       -0.58645        2.42548
C         -1.26260       -2.40405       -1.88270
C         -1.63964       -3.74281       -2.08724
C         -2.90225       -4.05395       -2.59232
C         -3.79975       -3.03314       -2.91344
C         -3.43333       -1.70391       -2.70485
C         -2.18102       -1.38381       -2.17596
C          1.21752       -3.59609       -1.03983
C          1.05625       -4.05884        0.27400
C          1.64964       -5.24793        0.69871
C          2.39755       -6.00887       -0.20175
C          2.54326       -5.57655       -1.52334
C          1.95850       -4.37930       -1.94190
C          4.09487       -0.41873       -1.99581
C          4.20927       -1.76302       -1.61635
C          5.31041       -2.53404       -1.99464
C          6.32698       -1.96530       -2.76157
C          6.22390       -0.62943       -3.16108
C          5.11676        0.13298       -2.78839
C          3.24977        2.24187       -1.19857
C          4.54433        2.46415       -0.70339
C          4.97137        3.75095       -0.36986
C          4.11162        4.84029       -0.52394
C          2.81625        4.62608       -0.99776
C          2.38321        3.34067       -1.32487
H          1.90515       -2.14222        1.78801
H          3.11115       -1.78472        0.75436
H          2.13220       -1.89708       -3.29313
H          0.53566       -2.39230       -3.85871
H         -0.19651        0.09205       -3.35703
H          0.76708       -0.22529       -4.79261
H          2.66854        0.86106       -3.93553
H          1.34826        1.79179       -3.21912
H          0.55888        2.79044        0.68601
H          1.49167        4.53654        2.19835
H          3.25743        3.86709        3.86566
H          3.98111        1.48499        3.92950
H          2.52804       -0.98327        3.32859
H         -0.94578       -4.54518       -1.85913
H         -3.18124       -5.09475       -2.73755
H         -4.78270       -3.27243       -3.31105
H         -4.13615       -0.90699       -2.92198
H         -1.91995       -0.34845       -1.99649
H          0.48949       -3.48126        0.99545
H          1.54547       -5.53050        1.74145
H          2.86974       -6.93224        0.12385
H          3.11729       -6.16880       -2.23207
H          2.09189       -4.06241       -2.97065
H          3.41625       -2.23486       -1.05191
H          5.35930       -3.57607       -1.69098
H          7.19010       -2.55737       -3.05372
H          7.00620       -0.18067       -3.76790
H          5.05264        1.16932       -3.10770
H          5.23133        1.63495       -0.58488
H          5.98004        3.89900        0.00765
H          4.44624        5.84224       -0.26702
H          2.12080        5.45747       -1.09068
H          1.34298        3.20214       -1.59896
C          4.52544       -0.88543        2.60094
C          4.79587       -2.39935        2.64874
C          5.41898       -0.19548        1.56342
H          4.78954       -0.48699        3.59012
H          4.72112       -2.85290        1.65145
H          5.81682       -2.58120        3.00412
H          4.08261       -2.91591        3.29809
H          6.47273       -0.43006        1.75455
H          5.18879       -0.53854        0.54963
H          5.30164        0.89204        1.58728
H         -0.47898       -0.61498        1.17697
Cl         1.42403       -3.33918        3.62916
O         -0.35307        1.05104       -1.11472
P         -1.36094        2.21510       -1.11300
O         -0.71342        3.60920       -0.86328
O         -2.37998        2.04396        0.17855
O         -2.23218        2.21759       -2.38840
K         -1.91142        4.81107       -2.90143
K         -4.68366        2.24089       -1.30889
K         -2.05566        4.42776        1.28564
Cl        -4.18748        5.39822       -0.85758
H         -2.55446        1.09205        0.57188
O         -4.74636       -0.19189       -0.46489
O         -5.62195       -2.13394       -0.06235
N         -2.79134       -0.18601        1.46015
C         -1.66437       -0.56401        2.10160
C         -4.68017       -1.20761        0.20847
C         -1.75897        1.61075        3.38054
H         -2.64753        1.84104        2.80198
C         -6.07469       -3.37137        0.59022
C         -1.11123        0.39260        3.12620
C         -3.67658       -1.34192        1.34771
C         -2.74278       -2.57116        1.45166
H         -3.23097       -3.48803        1.78213
H         -2.25978       -2.75578        0.48914
C         -1.74232       -2.04878        2.48533
H         -2.17361       -2.11919        3.49555
H         -0.78190       -2.56317        2.51849
C         -1.30144        2.46622        4.38589
H         -1.83194        3.39540        4.59817
C         -0.03552        0.01913        3.94067
H          0.43069       -0.95408        3.80442
C         -0.19967        2.10579        5.16707
H          0.15294        2.76437        5.95695
C          0.41655        0.87128        4.94865
H          1.25116        0.56046        5.57184
C         -5.24893       -4.54735        0.06451
H         -5.34431       -4.61404       -1.02206
H         -5.61360       -5.48088        0.50773
H         -4.18938       -4.44372        0.29611
C         -7.51604       -3.47570        0.06978
H         -8.11838       -2.63889        0.43805
H         -7.97407       -4.41280        0.40392
H         -7.52310       -3.45123       -1.02390
C         -6.10040       -3.28686        2.11977
H         -5.11158       -3.35153        2.57397
H         -6.69318       -4.12348        2.50493
H         -6.58038       -2.35732        2.44370
H         -4.32873       -1.35602        2.24341
130
TS4-3Ru	Energy: -2962984.0541578
Ru        -1.08903       -0.24894       -0.13131
P         -2.55792        1.52596       -0.60550
P         -1.89172       -1.38626       -2.00048
N         -2.26172       -1.15624        1.43535
N          0.11610       -1.96700        0.42960
C         -3.33363        1.44194       -2.31737
C         -2.29812        1.11424       -3.40468
C         -2.06151       -0.39063       -3.58818
C          1.24468       -2.34230       -0.20360
C          2.05241       -3.37699        0.24847
C          1.69752       -4.03696        1.42463
C          0.51589       -3.67198        2.06136
C         -0.28340       -2.65553        1.52490
C         -1.60583       -2.29314        2.15811
C         -2.00940        3.28958       -0.73760
C         -2.83799        4.35448       -0.35306
C         -2.49655        5.66736       -0.68309
C         -1.33195        5.93211       -1.40825
C         -0.49169        4.87683       -1.76689
C         -0.81894        3.56434       -1.42412
C         -4.05082        1.63914        0.47282
C         -3.85297        1.66108        1.86002
C         -4.93475        1.70141        2.74111
C         -6.23708        1.73682        2.24185
C         -6.45148        1.73154        0.86057
C         -5.36865        1.68409       -0.01912
C         -3.56393       -2.19106       -1.93453
C         -4.52080       -1.68745       -1.03897
C         -5.80616       -2.22839       -0.97301
C         -6.15826       -3.29076       -1.80621
C         -5.22502       -3.78879       -2.71956
C         -3.94389       -3.23919       -2.78967
C         -0.75392       -2.73371       -2.56094
C         -0.91989       -4.06862       -2.15916
C          0.03574       -5.03597       -2.47509
C          1.18006       -4.68491       -3.19465
C          1.36523       -3.35541       -3.58030
C          0.41450       -2.38404       -3.26249
H         -2.51316       -0.49438        2.18904
H         -3.14894       -1.48121        1.06097
H         -4.12700        0.68680       -2.32171
H         -3.80370        2.41234       -2.50479
H         -1.34296        1.59145       -3.17761
H         -2.64258        1.52176       -4.36433
H         -2.89005       -0.84675       -4.14339
H         -1.15264       -0.54345       -4.17232
H          1.49514       -1.76500       -1.07592
H          2.94069       -3.65261       -0.31170
H          2.32072       -4.82743        1.83326
H          0.19945       -4.17244        2.97010
H         -1.41854       -1.90999        3.16928
H         -3.75364        4.16282        0.19731
H         -3.14565        6.48353       -0.37545
H         -1.07576        6.95542       -1.67304
H          0.44243        5.06246       -2.29213
H         -0.12946        2.76914       -1.66955
H         -2.85216        1.62665        2.27301
H         -4.73241        1.65740        3.80580
H         -7.08295        1.76050        2.92423
H         -7.46331        1.76371        0.46330
H         -5.56533        1.68548       -1.08527
H         -4.27954       -0.84557       -0.40136
H         -6.52306       -1.81220       -0.27053
H         -7.15379       -3.72285       -1.75224
H         -5.49566       -4.60606       -3.38318
H         -3.23406       -3.63467       -3.51005
H         -1.79880       -4.36072       -1.59660
H         -0.11728       -6.06426       -2.15759
H          1.91974       -5.44056       -3.44814
H          2.25746       -3.05802       -4.12684
H          0.63799       -1.34818       -3.49514
C         -2.54524       -3.52397        2.34284
C         -3.89122       -3.11347        2.96381
C         -2.75151       -4.33814        1.05874
H         -2.03850       -4.17035        3.07230
H         -4.53725       -2.61736        2.22752
H         -4.42744       -4.00697        3.30435
H         -3.75414       -2.42382        3.80241
H         -3.40473       -5.19588        1.25624
H         -3.23126       -3.73837        0.27849
H         -1.80378       -4.71773        0.66276
H         -0.16847        0.60591        1.32014
Cl        -2.62864       -0.07424        4.50616
O          0.29439        0.50526       -1.73881
P          1.78848        0.90037       -1.88123
O          2.47140        0.22293       -3.09382
O          2.58601        0.25453       -0.58956
O          2.05167        2.42289       -1.81882
K          3.51515        2.54518       -4.00597
K          4.00583        2.64894        0.27963
K          4.69755       -0.71196       -1.72758
Cl         5.99758        2.06255       -2.20174
H          2.25554        0.66622        0.31104
O          4.80324        0.20655        1.55405
O          4.33084       -1.68771        2.71198
N          2.07383        1.01456        1.78496
C          0.82526        1.21586        2.28447
C          4.00812       -0.50940        2.14969
C          0.71816        3.57797        1.37941
H          1.37567        3.28619        0.56707
C          5.68941       -2.23950        2.68440
C          0.24706        2.60248        2.26861
C          2.52315       -0.27350        2.30342
C          1.96674       -0.36657        3.73333
H          1.85827       -1.39886        4.07573
H          2.63036        0.15883        4.43062
C          0.63055        0.37653        3.57244
H         -0.22686       -0.28727        3.50655
H          0.42390        1.02017        4.42880
C          0.26645        4.89382        1.46362
H          0.63046        5.63169        0.75585
C         -0.75943        2.95530        3.18313
H         -1.19797        2.20293        3.83427
C         -0.70300        5.24862        2.40410
H         -1.06537        6.27193        2.45500
C         -1.23156        4.26767        3.24385
H         -2.01581        4.51701        3.95389
C          6.14365       -2.45581        1.23471
H          5.36583       -3.00022        0.68385
H          7.05830       -3.05814        1.21822
H          6.34961       -1.49927        0.74966
C          5.51333       -3.58193        3.39690
H          5.13065       -3.42599        4.41000
H          6.47122       -4.10853        3.45965
H          4.79928       -4.21106        2.85465
C          6.64238       -1.32343        3.45635
H          6.75213       -0.36097        2.95352
H          7.62759       -1.79617        3.53556
H          6.25950       -1.15374        4.46795
H          2.07505       -1.09804        1.72957
131
TS4-2'Ru	Energy: -2999910.3737665
Ru        -0.71794        0.26436        0.31066
P          0.07841        0.34975        2.55760
P         -1.63779        2.47996        0.52161
N         -2.45703       -0.78404        1.03175
N         -1.96397        0.18647       -1.46208
C         -0.84771        1.42992        3.76824
C         -1.03859        2.88591        3.34456
C         -2.08810        3.04552        2.23397
C         -1.74410        0.91584       -2.56989
C         -2.74091        1.16697       -3.50279
C         -4.00771        0.63212       -3.28248
C         -4.20898       -0.18731       -2.17300
C         -3.16782       -0.41258       -1.27670
C         -3.18666       -1.39076       -0.12063
H         -2.16724       -1.54343        1.64720
H         -3.09303       -0.22651        1.63446
H         -1.83529        0.99184        3.93461
H         -0.28939        1.37362        4.70982
H         -0.07800        3.34237        3.08093
H         -1.41038        3.43943        4.21670
H         -2.97161        2.46544        2.52002
H         -2.40858        4.08890        2.13787
H         -0.73389        1.29105       -2.66352
H         -2.52239        1.78067       -4.37016
H         -4.82379        0.83012       -3.97041
H         -5.16598       -0.66386       -2.01298
H         -2.52884       -2.19993       -0.46129
C         -4.53320       -2.07539        0.21208
C         -4.30307       -3.16643        1.27256
C         -5.68396       -1.15374        0.64520
H         -4.81662       -2.58265       -0.72068
H         -4.07574       -2.72060        2.24773
H         -5.20789       -3.77171        1.39508
H         -3.48228       -3.83805        0.99082
H         -6.60875       -1.73947        0.71542
H         -5.48772       -0.70941        1.62472
H         -5.86073       -0.33573       -0.05856
O          0.80658       -1.37276        0.75459
C          0.83664       -2.78204        0.33271
H         -0.33700       -0.80240       -1.20847
C         -0.22165       -3.60025        0.94132
C          2.20590       -3.36568        0.26066
Cl        -4.22013        0.44623        3.40954
C         -0.28008       -4.92377        1.17880
H         -1.10804       -3.02061        1.18225
C          3.31885       -2.83321        0.94317
C          2.45265       -4.46852       -0.59085
H         -1.17904       -5.37036        1.59377
H          0.56100       -5.58865        1.00264
C          4.60417       -3.35173        0.76752
H          3.16109       -1.97692        1.58685
C          3.73412       -4.99486       -0.76207
H          1.61682       -4.90207       -1.13563
C          4.82844       -4.43167       -0.09127
H          5.44264       -2.91641        1.30993
H          3.88146       -5.84659       -1.42293
H          5.82865       -4.83292       -0.22764
O          0.78984        1.29124       -0.80386
P          2.30162        1.13123       -1.13299
O          2.54691        0.89378       -2.64271
O          2.75222       -0.24450       -0.34198
O          3.21765        2.24900       -0.59935
K          4.56562        2.57402       -2.85483
K          4.98668        0.61287        0.77027
K          3.58274       -1.59794       -2.51116
Cl         6.31602        0.12450       -2.03173
H          1.92689       -0.70722        0.11765
H          0.46813       -2.33160       -1.05477
O          0.18929       -1.47258       -1.85303
C         -0.26509       -2.24345       -3.01005
H          0.46897       -3.06730       -2.99537
C         -0.07487       -1.52987       -4.32370
C         -1.61291       -2.93958       -2.87511
C          0.57014       -0.38102       -4.52859
H         -0.48530       -2.08381       -5.16819
C         -2.72766       -2.56199       -3.62974
C         -1.71490       -4.05728       -2.03269
H          0.66708        0.00187       -5.54347
H          1.04399        0.18881       -3.72916
C         -3.92228       -3.28119       -3.54265
H         -2.66899       -1.69474       -4.27848
C         -2.91039       -4.76602       -1.93059
H         -0.86898       -4.35625       -1.42357
C         -4.01846       -4.38387       -2.69296
H         -4.77973       -2.97058       -4.13375
H         -2.97035       -5.61548       -1.25632
H         -4.94895       -4.94080       -2.62307
C         -0.05616       -1.25330        3.46903
C          1.02237       -2.14121        3.59368
C         -1.29969       -1.63511        4.00398
C          0.87759       -3.36253        4.24633
H          1.97539       -1.89118        3.15190
C         -1.44742       -2.87266        4.63768
H         -2.17306       -0.99144        3.93472
C         -0.36169       -3.73739        4.76799
H          1.72819       -4.03526        4.31445
H         -2.42164       -3.14669        5.03397
H         -0.48013       -4.69827        5.26175
C          1.75412        1.05440        2.89628
C          2.10593        2.18891        2.14931
C          2.56829        0.68247        3.98240
C          3.23238        2.94693        2.48636
H          1.52501        2.47288        1.28152
C          3.71067        1.42125        4.30061
H          2.29777       -0.16572        4.60191
C          4.04079        2.56621        3.56050
H          3.47238        3.81738        1.88345
H          4.32270        1.12483        5.14927
H          4.91053        3.16012        3.83383
C         -3.25633        2.86821       -0.30396
C         -3.38167        3.74267       -1.39396
C         -4.41772        2.26488        0.21270
C         -4.63152        4.00043       -1.96051
H         -2.50753        4.23972       -1.79930
C         -5.66569        2.53568       -0.34925
H         -4.37202        1.60504        1.07577
C         -5.77795        3.39639       -1.44247
H         -4.70612        4.68395       -2.80282
H         -6.54913        2.07038        0.07921
H         -6.75170        3.60567       -1.87816
C         -0.52147        3.84362       -0.07856
C         -0.10636        4.88708        0.76326
C         -0.05269        3.85328       -1.40378
C          0.75783        5.88710        0.30750
H         -0.44810        4.94365        1.78794
C          0.79163        4.85914       -1.86695
H         -0.34308        3.06733       -2.08149
C          1.21165        5.87812       -1.00978
H          1.06299        6.67812        0.98760
H          1.12473        4.83931       -2.90233
H          1.87546        6.66166       -1.36724
111
TS4-2Ru	Energy: -2733655.1893744
Ru        -0.67806       -0.06205        0.19243
P         -0.49745        1.83486       -1.19340
P         -1.82141       -1.14644       -1.52212
N         -2.27674        0.73971        1.36930
N         -1.29377       -1.75823        1.44774
C         -0.89174        1.52031       -2.98479
C         -0.19416        0.25389       -3.50851
C         -0.92068       -1.06436       -3.17159
C         -0.66844       -2.95212        1.42625
C         -1.11677       -4.04161        2.15929
C         -2.24957       -3.88264        2.95892
C         -2.87940       -2.64440        2.99513
C         -2.37935       -1.58463        2.22727
C         -2.96440       -0.19663        2.32232
C          1.06448        2.85906       -1.30424
C          1.59734        3.39012       -0.11421
C          2.67826        4.27311       -0.14528
C          3.25111        4.65450       -1.36471
C          2.74319        4.11996       -2.55334
C          1.66608        3.22264       -2.52029
C         -1.66670        3.20837       -0.76357
C         -1.71297        3.65294        0.56622
C         -2.62303        4.63426        0.96276
C         -3.48558        5.20465        0.02593
C         -3.43311        4.79010       -1.30779
C         -2.53188        3.79971       -1.70222
C         -3.51172       -0.60045       -2.07172
C         -3.99597        0.65927       -1.69519
C         -5.22815        1.13176       -2.15015
C         -6.00939        0.33770       -2.98947
C         -5.54012       -0.91939       -3.38181
C         -4.30105       -1.37968       -2.93530
C         -2.03034       -2.97624       -1.33798
C         -3.22142       -3.52657       -0.83848
C         -3.32495       -4.89401       -0.58287
C         -2.23949       -5.73865       -0.82355
C         -1.04526       -5.20083       -1.30646
C         -0.93584       -3.83152       -1.55129
H         -1.94267        1.50642        1.98334
H         -2.98400        1.18567        0.79346
H         -1.97616        1.41852       -3.06980
H         -0.62925        2.39974       -3.57948
H          0.83122        0.18854       -3.13403
H         -0.12127        0.32035       -4.60274
H         -1.67344       -1.30063       -3.93286
H         -0.18124       -1.86492       -3.16914
H          0.20750       -2.99859        0.78902
H         -0.59374       -4.98913        2.09099
H         -2.63254       -4.70955        3.55066
H         -3.74296       -2.48067        3.63026
H         -2.68611        0.18996        3.31033
H          1.16968        3.08989        0.83559
H          3.05967        4.68093        0.78746
H          4.06832        5.37132       -1.38978
H          3.16160        4.42067       -3.51216
H          1.30090        2.82565       -3.46087
H         -1.07271        3.21995        1.32776
H         -2.66331        4.89386        2.01568
H         -4.20109        5.96321        0.33276
H         -4.09708        5.23344       -2.04623
H         -2.52270        3.49192       -2.74191
H         -3.40232        1.29676       -1.05542
H         -5.56591        2.11710       -1.84146
H         -6.97429        0.69410       -3.33979
H         -6.13907       -1.54277       -4.04068
H         -3.95181       -2.35826       -3.25161
H         -4.07557       -2.88709       -0.64736
H         -4.25632       -5.29744       -0.19406
H         -2.32153       -6.80463       -0.62777
H         -0.18632       -5.84547       -1.47666
H          0.02055       -3.41648       -1.84816
C         -4.52422       -0.14197        2.28990
C         -5.03517        1.30782        2.22030
C         -5.18915       -1.01253        1.21518
H         -4.83343       -0.53550        3.26825
H         -4.93929        1.71996        1.20620
H         -6.10228        1.33499        2.46949
H         -4.48258        1.96143        2.90331
H         -6.27987       -0.92815        1.28901
H         -4.90556       -0.69250        0.21040
H         -4.92587       -2.06954        1.32277
O          0.75762        1.06437        1.45585
C          1.02924        0.15121        2.45639
H          0.65963       -1.03921        1.54591
C          0.08817        0.18357        3.62621
C          2.45217        0.18059        2.97758
Cl        -2.16043        2.81207        3.84289
C         -0.29943       -0.86057        4.36204
H         -0.28237        1.18320        3.86406
C          2.97614       -0.86550        3.75853
C          3.25583        1.31310        2.76381
H         -0.95723       -0.72210        5.21622
H         -0.01194       -1.88268        4.12337
C          4.26047       -0.78529        4.30332
H          2.35709       -1.73524        3.95450
C          4.54025        1.39955        3.31074
H          2.85610        2.12420        2.16624
C          5.05480        0.35070        4.08177
H          4.63389       -1.59709        4.92443
H          5.13541        2.29585        3.14957
H          6.04449        0.42528        4.52532
O          0.83847       -1.28396       -0.77502
P          2.35778       -1.10476       -1.02001
O          3.17884       -2.32280       -0.55428
O          2.81127        0.19102       -0.07033
O          2.73811       -0.68576       -2.46016
K          4.55656       -2.60987       -2.81215
K          4.36686        1.40685       -1.88968
K          4.94269       -1.36338        1.13198
Cl         6.62636       -0.70977       -1.46640
H          2.03232        0.57327        0.45021
111
TS4-2dRu	Energy: -2733662.9777458
Ru        -0.36279       -0.09120       -0.28195
P          0.06781        2.05053       -1.07803
P         -0.71448       -0.82332       -2.44360
N         -2.45992        0.02955        0.19218
N         -0.71135       -1.99733        0.57605
C          0.45526        2.10662       -2.90631
C          1.36790        0.95625       -3.37338
C          0.61582       -0.35374       -3.68230
C          0.25324       -2.93564        0.69221
C          0.05451       -4.11623        1.39459
C         -1.18063       -4.33456        2.00702
C         -2.17088       -3.36721        1.87985
C         -1.91948       -2.20219        1.14492
C         -2.97022       -1.12148        1.00836
C          1.49225        2.99162       -0.32075
C          1.53645        3.06122        1.08165
C          2.47714        3.86439        1.72856
C          3.39705        4.61677        0.98951
C          3.37480        4.54144       -0.40869
C          2.43350        3.72930       -1.05601
C         -1.22834        3.35964       -0.92612
C         -1.93705        3.44892        0.27958
C         -2.92054        4.42447        0.45499
C         -3.20256        5.32514       -0.57085
C         -2.50087        5.24777       -1.77741
C         -1.51876        4.27414       -1.95570
C         -2.25442       -0.32769       -3.34727
C         -2.91523        0.85672       -2.98253
C         -4.06328        1.27593       -3.65815
C         -4.56923        0.51518       -4.71203
C         -3.91508       -0.65996       -5.09456
C         -2.76630       -1.07596       -4.42147
C         -0.74531       -2.66418       -2.49486
C         -1.94796       -3.35730       -2.27273
C         -1.95272       -4.74087       -2.09889
C         -0.75505       -5.45920       -2.13903
C          0.44698       -4.77871       -2.33828
C          0.45478       -3.39273       -2.50246
H         -2.84360        0.86955        0.66456
H         -2.96664        0.03206       -0.68768
H         -0.50678        2.06163       -3.42855
H          0.88835        3.07559       -3.16933
H          2.15037        0.75406       -2.63847
H          1.87577        1.26547       -4.29734
H          0.12014       -0.29305       -4.65882
H          1.33731       -1.17232       -3.73257
H          1.19652       -2.69522        0.21809
H          0.85671       -4.84520        1.45176
H         -1.36979       -5.24105        2.57563
H         -3.13625       -3.49772        2.35336
H         -3.12898       -0.69771        2.00388
H          0.80935        2.51944        1.67839
H          2.47114        3.91785        2.81413
H          4.10300        5.27433        1.49239
H          4.06088        5.14544       -1.00078
H          2.43647        3.70215       -2.14029
H         -1.74001        2.75662        1.09030
H         -3.49155        4.42681        1.37580
H         -3.97773        6.07551       -0.43874
H         -2.71875        5.94444       -2.58365
H         -0.98647        4.23944       -2.90020
H         -2.54494        1.46722       -2.16637
H         -4.55891        2.18984       -3.34408
H         -5.46878        0.83239       -5.23255
H         -4.30178       -1.25551       -5.91764
H         -2.27271       -1.99531       -4.72380
H         -2.88715       -2.81388       -2.22909
H         -2.89417       -5.25660       -1.92856
H         -0.75929       -6.53763       -2.00487
H          1.38723       -5.32489       -2.34708
H          1.40386       -2.87296       -2.58060
C         -4.35708       -1.73290        0.55362
C         -5.32709       -1.75174        1.74811
C         -5.01836       -1.01554       -0.63317
H         -4.16433       -2.76823        0.23821
H         -5.55900       -0.72081        2.03633
H         -6.25658       -2.27022        1.48291
H         -4.89683       -2.25427        2.62324
H         -5.98123       -1.49471       -0.84648
H         -5.20677        0.03594       -0.39114
H         -4.42514       -1.07749       -1.55373
H          0.11519        0.31317        1.40905
C          1.60461        0.18785        3.31212
Cl        -4.66183        1.81806        1.58638
C          0.31638       -0.03014        2.78099
H          1.85285        1.13091        3.78904
H          0.04223       -1.07498        2.68911
O          1.64429       -0.72875       -0.72946
P          3.12310       -0.70431       -0.31962
O          3.62690       -2.07800        0.18835
O          3.28268        0.35178        0.97971
O          4.06351       -0.09202       -1.37643
K          5.84955       -2.03668       -1.34639
K          5.20920        1.89162       -0.01312
K          4.67522       -1.47200        2.54921
Cl         7.17138       -0.44401        0.99395
H          2.51466        0.36464        1.62300
H          2.19866       -0.68171        3.59239
C         -0.76735        0.85065        3.35014
O         -0.74742        2.06556        3.17865
C         -1.85772        0.19254        4.13111
C         -1.74694       -1.11348        4.64387
C         -3.05921        0.89794        4.29786
C         -2.82265       -1.70144        5.30434
H         -0.81792       -1.66489        4.54091
C         -4.14210        0.29625        4.93726
H         -3.15898        1.88236        3.86008
C         -4.02642       -0.99926        5.44294
H         -2.72716       -2.70747        5.70512
H         -5.08211        0.83462        5.00384
H         -4.87334       -1.46860        5.93743
111
TS4-2cRu	Energy: -2733691.7074574
Ru        -0.77786       -0.24815       -0.03785
P         -0.35201        1.31646       -1.70623
P         -2.33973       -1.34388       -1.37244
N         -2.16490        0.87089        1.16444
N         -1.08413       -1.56267        1.61215
C         -0.95384        0.81585       -3.41159
C         -0.77750       -0.68326       -3.72505
C         -1.91765       -1.56263       -3.19487
C         -0.52026       -2.78664        1.70326
C         -0.63818       -3.57801        2.83953
C         -1.36209       -3.08851        3.92950
C         -1.95237       -1.83338        3.82716
C         -1.81743       -1.08873        2.64852
C         -2.44023        0.28076        2.51542
C          1.40795        1.75675       -2.13077
C          1.92846        3.04502       -1.93354
C          3.21344        3.36917       -2.37694
C          4.00309        2.41665       -3.02323
C          3.50400        1.12104       -3.19756
C          2.22393        0.79101       -2.74674
C         -1.12805        2.97338       -1.47475
C         -0.97845        3.59678       -0.22628
C         -1.58825        4.82216        0.04460
C         -2.35142        5.45055       -0.94002
C         -2.49323        4.85299       -2.19552
C         -1.88473        3.62574       -2.46466
C         -4.03378       -0.61139       -1.52002
C         -4.15555        0.78734       -1.44946
C         -5.39770        1.41036       -1.58580
C         -6.54328        0.64273       -1.79982
C         -6.43284       -0.74630       -1.90458
C         -5.18955       -1.36792       -1.77551
C         -2.57694       -3.08453       -0.80744
C         -3.59438       -3.46111        0.08322
C         -3.62882       -4.74575        0.62811
C         -2.64128       -5.67626        0.29984
C         -1.61291       -5.30661       -0.56940
C         -1.57510       -4.02291       -1.11392
H         -1.87845        1.84043        1.36954
H         -3.04512        0.95320        0.66155
H         -2.01818        1.07149       -3.47651
H         -0.42602        1.43092       -4.14752
H          0.16142       -1.06426       -3.32457
H         -0.74190       -0.80871       -4.81529
H         -2.84260       -1.36109       -3.74806
H         -1.67085       -2.61533       -3.35660
H          0.04901       -3.11686        0.84383
H         -0.18846       -4.56649        2.84845
H         -1.47299       -3.67520        4.83728
H         -2.52135       -1.42131        4.65335
H         -1.93066        0.95770        3.21596
H          1.34199        3.80944       -1.43690
H          3.58866        4.37427       -2.21323
H          4.99135        2.68307       -3.39196
H          4.09795        0.35600       -3.69381
H          1.89669       -0.23194       -2.86241
H         -0.38714        3.13842        0.55821
H         -1.47961        5.23905        1.03960
H         -2.83640        6.40057       -0.73120
H         -3.07829        5.34171       -2.97088
H         -2.00448        3.19072       -3.45079
H         -3.27642        1.40661       -1.30748
H         -5.45948        2.49330       -1.52275
H         -7.51375        1.12196       -1.89442
H         -7.31730       -1.34988       -2.09099
H         -5.12247       -2.44715       -1.87097
H         -4.36507       -2.75305        0.35954
H         -4.43018       -5.01584        1.31109
H         -2.66870       -6.67651        0.72414
H         -0.82179       -6.01106       -0.81259
H         -0.72505       -3.72734       -1.71813
C         -3.95063        0.31601        2.90272
C         -4.55617        1.71736        2.71884
C         -4.79501       -0.73989        2.17737
H         -3.98189        0.09267        3.97767
H         -4.70357        1.95242        1.65628
H         -5.54471        1.75309        3.19164
H         -3.91490        2.49187        3.14829
H         -5.83665       -0.68584        2.51381
H         -4.79737       -0.57238        1.09454
H         -4.43017       -1.75464        2.36645
O          4.48947        1.77867        1.55537
C          3.29156        2.07009        1.84273
H          0.48879        0.52635        1.04493
C          2.40530        1.06061        2.33309
C          2.85484        3.49441        1.64288
Cl        -1.46335        3.40001        3.19114
C          0.99240        0.99040        2.27730
H          2.94089        0.13814        2.55451
C          1.79332        4.08391        2.34405
C          3.57530        4.28340        0.73044
H          0.39233        1.89526        2.30437
H          0.54022        0.20471        2.88283
C          1.41768        5.40430        2.08963
H          1.24444        3.53552        3.09775
C          3.20863        5.60291        0.48067
H          4.41735        3.83298        0.21733
C          2.11575        6.16515        1.15139
H          0.57043        5.81426        2.63085
H          3.77195        6.19632       -0.23655
H          1.82108        7.19217        0.94960
O          0.52545       -1.66460       -1.09982
P          1.96876       -2.17231       -0.82932
O          2.04065       -3.49250       -0.03169
O          2.57057       -1.01197        0.24227
O          2.89895       -2.15580       -2.04300
K          4.23541       -4.34297       -1.43766
K          4.98432       -0.01940       -0.34686
K          3.16526       -2.66612        2.29808
Cl         5.86540       -2.92760        0.74408
H          1.89265       -0.32073        0.37123
111
TS4-2bRu	Energy: -2733696.7223561
Ru        -0.86441        0.03723       -0.05375
P         -1.46669        2.01263       -1.10995
P         -2.10118       -1.20948       -1.60211
N         -2.27267        0.02356        1.55492
N         -0.29632       -1.73464        1.02037
C         -2.00482        1.83119       -2.89807
C         -1.31678        0.69316       -3.67298
C         -1.92319       -0.69409       -3.40947
C          0.65758       -2.59510        0.60486
C          0.95438       -3.77178        1.28118
C          0.24603       -4.07791        2.44252
C         -0.73403       -3.18953        2.87395
C         -1.00234       -2.02753        2.13985
C         -2.04331       -1.03216        2.59190
C         -0.11991        3.28159       -1.25518
C         -0.12740        4.47154       -0.50999
C          0.91838        5.39096       -0.62128
C          1.97538        5.15226       -1.50260
C          1.98632        3.97314       -2.25318
C          0.96155        3.03337       -2.11652
C         -2.86952        2.98964       -0.39777
C         -2.92529        3.13974        0.99601
C         -3.99539        3.78537        1.61588
C         -5.03218        4.30911        0.84225
C         -4.97814        4.19636       -0.55010
C         -3.90654        3.54722       -1.16723
C         -3.94776       -1.24531       -1.45612
C         -4.58710       -0.13704       -0.87600
C         -5.97866       -0.07782       -0.77470
C         -6.75765       -1.13172       -1.25339
C         -6.13730       -2.22999       -1.85549
C         -4.74686       -2.28306       -1.96492
C         -1.57838       -2.97863       -1.65273
C         -2.22943       -3.97819       -0.91236
C         -1.70819       -5.27117       -0.84487
C         -0.52076       -5.58722       -1.50819
C          0.15136       -4.59310       -2.22170
C         -0.36531       -3.29908       -2.28776
H         -2.27442        0.89432        2.11547
H         -3.21634       -0.07575        1.18855
H         -3.08582        1.64683       -2.88821
H         -1.84304        2.79239       -3.39745
H         -0.25056        0.65461       -3.45228
H         -1.42489        0.89736       -4.74705
H         -2.92927       -0.75368       -3.84186
H         -1.31622       -1.45303       -3.91024
H          1.18347       -2.33146       -0.30332
H          1.70562       -4.44276        0.87611
H          0.44621       -4.98921        2.99926
H         -1.30324       -3.39350        3.77374
H         -1.62247       -0.47844        3.44491
H         -0.95093        4.68994        0.16168
H          0.89745        6.29948       -0.02579
H          2.77433        5.88244       -1.60807
H          2.78694        3.77585       -2.96460
H          1.03920        2.10506       -2.66661
H         -2.14508        2.75519        1.64171
H         -3.99451        3.84417        2.70046
H         -5.87471        4.80602        1.31637
H         -5.77303        4.61477       -1.16270
H         -3.89425        3.48364       -2.24964
H         -4.00338        0.70254       -0.51719
H         -6.44222        0.79430       -0.32180
H         -7.84021       -1.09600       -1.16710
H         -6.73789       -3.04754       -2.24589
H         -4.28331       -3.13965       -2.44474
H         -3.14811       -3.75143       -0.38462
H         -2.23319       -6.03072       -0.27117
H         -0.11708       -6.59516       -1.45713
H          1.09680       -4.81293       -2.71081
H          0.21830       -2.52114       -2.76681
C         -3.36917       -1.67648        3.09414
C         -4.38824       -0.60880        3.52724
C         -3.99318       -2.65116        2.08472
H         -3.10425       -2.24553        3.99549
H         -4.82689       -0.09891        2.65952
H         -5.21367       -1.08657        4.06782
H         -3.92691        0.15598        4.15850
H         -4.91803       -3.07578        2.49147
H         -4.25431       -2.14522        1.14821
H         -3.31719       -3.47823        1.84539
O          4.33586        2.37599        1.75684
C          3.22717        1.91994        2.15190
H          0.15092        1.03793        1.02121
C          2.00393        2.50617        1.71544
C          3.29204        0.69919        3.04638
Cl        -1.97382        1.97984        4.06213
C          0.69048        2.13047        2.00193
H          2.14338        3.32112        1.00692
C          2.29743       -0.29435        3.11742
C          4.49480        0.48790        3.74699
H         -0.08353        2.83271        1.72118
H          0.41756        1.56805        2.88714
C          2.50004       -1.45402        3.87393
H          1.37943       -0.20224        2.55316
C          4.69511       -0.66520        4.50534
H          5.26938        1.24295        3.66649
C          3.69596       -1.64461        4.57149
H          1.71696       -2.20486        3.91021
H          5.62622       -0.79862        5.05065
H          3.84463       -2.53972        5.17065
O          0.65065       -0.27515       -1.62744
P          2.19524       -0.35582       -1.66380
O          2.76569       -1.78979       -1.66482
O          2.64824        0.25464       -0.16013
O          2.86130        0.54729       -2.71285
K          4.60616       -1.28964       -3.56366
K          4.57724        2.10810       -0.91087
K          4.35085       -1.64871        0.70831
Cl         6.46631       -0.46527       -1.27957
H          1.87495        0.68393        0.25462
111
TS4-2aRu	Energy: -2733671.2019351
Ru        -0.47923       -0.34790        0.26503
P         -0.25661       -2.50758       -0.61477
P         -1.32545       -1.23468        2.19940
N         -2.37888        0.33944       -0.45573
N         -0.54449        1.62437        1.03508
C         -0.24720       -3.86287        0.67662
C          0.46370       -3.49693        1.99227
C         -0.41509       -2.69022        2.96278
C          0.39399        2.11212        1.86810
C          0.33330        3.40593        2.36906
C         -0.73398        4.22091        1.99827
C         -1.69889        3.71285        1.13375
C         -1.58599        2.40304        0.65943
C         -2.54495        1.82302       -0.35980
C          1.30906       -2.86495       -1.55121
C          1.42164       -2.38417       -2.86482
C          2.52066       -2.71550       -3.65902
C          3.52713       -3.54450       -3.15394
C          3.44617       -3.99396       -1.82979
C          2.35758       -3.63715       -1.02775
C         -1.50096       -3.17460       -1.80742
C         -2.06632       -2.28215       -2.72637
C         -3.04498       -2.69968       -3.63030
C         -3.46502       -4.02985       -3.63102
C         -2.89676       -4.93740       -2.73117
C         -1.92122       -4.51680       -1.82669
C         -3.06597       -1.88178        2.16536
C         -3.61573       -2.32814        0.95309
C         -4.90492       -2.86506        0.90321
C         -5.66544       -2.96396        2.06813
C         -5.12667       -2.53308        3.28451
C         -3.83883       -1.99995        3.33382
C         -1.37663        0.00612        3.56257
C         -2.45320        0.90635        3.64285
C         -2.43678        1.95965        4.55556
C         -1.34202        2.13637        5.40532
C         -0.25851        1.26156        5.32112
C         -0.26899        0.21406        4.39859
H         -2.58371        0.13755       -1.45082
H         -3.12515       -0.11102        0.06656
H         -1.29832       -4.10565        0.87489
H          0.20178       -4.75752        0.23351
H          1.37521       -2.93056        1.79252
H          0.75004       -4.42637        2.50324
H         -1.18398       -3.33180        3.41012
H          0.20629       -2.31777        3.78042
H          1.21944        1.44998        2.10082
H          1.10828        3.75216        3.04560
H         -0.81682        5.23803        2.37190
H         -2.52810        4.33128        0.81578
H         -2.21483        2.18000       -1.34065
H          0.62826       -1.77683       -3.28573
H          2.57402       -2.34698       -4.67987
H          4.35330       -3.85473       -3.79126
H          4.21832       -4.64453       -1.42224
H          2.33807       -3.97376        0.00121
H         -1.77283       -1.23919       -2.74862
H         -3.47431       -1.95715       -4.29569
H         -4.23281       -4.36145       -4.32557
H         -3.21503       -5.97721       -2.73032
H         -1.49718       -5.24406       -1.14259
H         -3.04010       -2.27038        0.03663
H         -5.30427       -3.19897       -0.05031
H         -6.67088       -3.37452        2.03205
H         -5.71139       -2.61185        4.19744
H         -3.43572       -1.66466        4.28511
H         -3.31119        0.78344        2.98774
H         -3.27886        2.64516        4.59902
H         -1.33075        2.95580        6.11893
H          0.60682        1.40097        5.96416
H          0.60882       -0.41798        4.31103
C         -4.02564        2.31691       -0.18932
C         -4.28718        3.47894       -1.16575
C         -5.08243        1.22119       -0.41300
H         -4.14217        2.67768        0.84331
H         -4.24631        3.09860       -2.19222
H         -5.27447        3.92204       -0.98816
H         -3.53667        4.27342       -1.08409
H         -6.08107        1.66813       -0.34471
H         -4.97266        0.77769       -1.40827
H         -5.04177        0.42585        0.34305
H          0.28060        0.57406       -1.18096
C          1.67499        0.89058       -2.93004
Cl        -3.14932        0.78953       -3.53471
C          0.44328        1.22286       -2.22268
H          1.58765        0.31167       -3.84529
H         -0.48036        0.97084       -2.74792
O          1.44417       -0.82075        1.07781
P          2.91413       -0.38012        0.88139
O          3.26939        0.88080        1.70707
O          3.14352        0.04738       -0.71447
O          3.92683       -1.52008        1.11059
K          5.57758       -0.02053        2.60779
K          5.28730       -1.30996       -1.27052
K          3.84666        2.65007       -0.17851
Cl         6.79516        1.15039        0.01406
H          2.42972        0.15930       -1.43768
H          2.45975        1.64434       -2.95452
C          0.53052        2.66626       -1.80509
O          1.35982        3.01535       -0.95033
C         -0.33823        3.69891       -2.44158
C         -1.12140        3.45164       -3.57959
C         -0.39267        4.96925       -1.83513
C         -1.94696        4.45254       -4.09307
H         -1.12685        2.47766       -4.05035
C         -1.22067        5.96249       -2.34685
H          0.20753        5.14244       -0.94850
C         -2.00164        5.70492       -3.48086
H         -2.56490        4.23374       -4.95842
H         -1.26488        6.93538       -1.86337
H         -2.65603        6.47736       -3.87706
111
TS4-1'Ru	Energy: -2733681.6528480
Ru        -0.44120        0.04681        0.05179
P         -1.89666        0.38405        1.86594
P          0.07023        2.32667       -0.03228
N         -1.91838        0.12231       -1.50560
N          0.67964       -0.59245       -1.64371
C         -1.70824        2.01348        2.77405
C         -0.24737        2.46795        2.86745
C          0.28044        3.19897        1.62360
C          1.97945       -0.94741       -1.58647
C          2.67239       -1.46612       -2.67163
C          1.97400       -1.65936       -3.86516
C          0.62861       -1.31747       -3.92239
C         -0.00289       -0.77175       -2.79993
C         -1.46083       -0.39352       -2.84139
C         -1.77367       -0.80383        3.28249
C         -0.53864       -0.96849        3.93156
C         -0.40935       -1.88103        4.97993
C         -1.50134       -2.64839        5.39111
C         -2.73234       -2.48626        4.75275
C         -2.87102       -1.56864        3.70914
C         -3.70442        0.36563        1.50300
C         -4.21452       -0.68892        0.73120
C         -5.57711       -0.76752        0.43523
C         -6.45108        0.20825        0.91406
C         -5.96015        1.25967        1.69240
C         -4.59934        1.33676        1.99011
C         -1.22067        3.41666       -0.82312
C         -2.57797        3.14324       -0.58027
C         -3.58659        3.91637       -1.15772
C         -3.25609        4.98385       -1.99419
C         -1.91224        5.27393       -2.23773
C         -0.90391        4.50028       -1.65862
C          1.59503        2.89027       -0.94913
C          1.91186        2.26891       -2.16622
C          3.04200        2.63728       -2.90240
C          3.87956        3.65501       -2.43906
C          3.56122        4.30712       -1.24242
C          2.43243        3.93063       -0.51117
H         -2.77507       -0.41777       -1.31329
H         -2.24097        1.08028       -1.62361
H         -2.28767        2.77997        2.24884
H         -2.14481        1.89400        3.77055
H          0.40445        1.62084        3.09691
H         -0.16467        3.17035        3.71428
H         -0.17936        4.19053        1.53699
H          1.35875        3.30313        1.73741
H          2.44988       -0.80462       -0.62235
H          3.72441       -1.71970       -2.56226
H          2.47024       -2.08559       -4.73219
H          0.05082       -1.48199       -4.82487
H         -2.04130       -1.31188       -2.99197
H          0.35076       -0.43629        3.61936
H          0.56282       -1.99796        5.45151
H         -1.39452       -3.37017        6.19701
H         -3.59072       -3.07800        5.06050
H         -3.83360       -1.46825        3.22140
H         -3.55853       -1.46386        0.34697
H         -5.91764       -1.56971       -0.20934
H         -7.51014        0.15410        0.67623
H         -6.63588        2.02141        2.07386
H         -4.25200        2.15461        2.61125
H         -2.86783        2.31285        0.05203
H         -4.62520        3.66768       -0.95779
H         -4.03763        5.58018       -2.45663
H         -1.64342        6.10188       -2.88861
H          0.13260        4.73742       -1.87400
H          1.27652        1.48506       -2.54445
H          3.26020        2.12672       -3.83646
H          4.75443        3.95200       -3.01170
H          4.18589        5.12198       -0.88392
H          2.21144        4.46621        0.40437
C         -1.83937        0.53500       -4.03811
C         -3.31366        0.96946       -3.97883
C         -0.92133        1.75143       -4.21304
H         -1.73042       -0.09708       -4.92968
H         -3.47329        1.74501       -3.21769
H         -3.60268        1.40899       -4.94078
H         -3.96998        0.12390       -3.75225
H         -1.26926        2.36624       -5.05115
H         -0.92584        2.38860       -3.32345
H          0.11329        1.46069       -4.42253
C         -0.03978       -3.04668        0.39195
H         -0.66161       -1.74539        0.19394
C         -0.98736       -3.51989        1.46458
C         -0.21259       -3.62985       -0.99655
Cl        -4.36134       -2.03683       -2.38039
C         -1.97662       -4.40929        1.34342
H         -0.74736       -3.10198        2.43630
C          0.86214       -4.28594       -1.60870
C         -1.43367       -3.56522       -1.67450
H         -2.55562       -4.70009        2.21584
H         -2.24536       -4.86901        0.39811
C          0.71968       -4.86562       -2.86949
H          1.81128       -4.34045       -1.08800
C         -1.58348       -4.13798       -2.93721
H         -2.28116       -3.03730       -1.25027
C         -0.50544       -4.79251       -3.53857
H          1.56669       -5.36869       -3.33028
H         -2.54572       -4.03639       -3.43068
H         -0.61599       -5.24052       -4.52318
Cl         5.90088       -1.85797       -1.24400
P          2.65058        0.17531        2.14719
K          3.03087        2.55579        4.13131
O          3.71860       -0.80112        1.64722
O          2.34631        0.16856        3.65125
O          2.87992        1.61846        1.61857
K          4.80985        0.81568       -0.22068
K          3.83891       -3.18131        0.70271
O          1.23359       -0.39043        1.37970
H          1.28453       -1.40691        1.30859
O          1.18385       -2.86756        0.80224
111
TS4-1Ru	Energy: -2733691.0289376
Ru        -0.60319       -0.00095        0.04974
P         -0.17515        2.12660       -0.83879
P         -1.36776       -0.72398       -2.04705
N         -2.49054        0.46341        0.97799
N         -1.15694       -1.87240        0.90404
C         -0.17615        2.18451       -2.71041
C          0.59006        0.99927       -3.32719
C         -0.25523       -0.27330       -3.49795
C         -0.38721       -2.97289        0.80647
C         -0.80414       -4.21706        1.25833
C         -2.06263       -4.32929        1.84278
C         -2.84542       -3.18643        1.96891
C         -2.37026       -1.96085        1.49678
C         -3.12902       -0.67417        1.71726
C          1.35388        3.14191       -0.47515
C          2.38264        3.33642       -1.41276
C          3.48056        4.14951       -1.12017
C          3.58368        4.77757        0.12679
C          2.57464        4.57924        1.07427
C          1.47185        3.77475        0.77128
C         -1.46824        3.39768       -0.43203
C         -1.88556        3.51421        0.90223
C         -2.91366        4.38325        1.26858
C         -3.53444        5.17183        0.29873
C         -3.11285        5.09027       -1.03123
C         -2.08826        4.21357       -1.39525
C         -3.00670       -0.16174       -2.71372
C         -3.54421        1.04575       -2.24175
C         -4.75006        1.54556       -2.73720
C         -5.44623        0.83708       -3.71689
C         -4.91671       -0.35891       -4.21015
C         -3.70534       -0.84943       -3.72038
C         -1.42876       -2.56661       -2.19030
C         -2.61618       -3.27322       -1.94268
C         -2.62927       -4.66828       -1.92074
C         -1.45273       -5.38442       -2.14639
C         -0.26277       -4.69188       -2.37682
C         -0.24220       -3.29648       -2.38771
H         -2.44267        1.21128        1.68725
H         -3.14139        0.80094        0.27438
H         -1.21866        2.16470       -3.04261
H          0.23823        3.14216       -3.04086
H          1.46471        0.76950       -2.71507
H          0.95429        1.29175       -4.32350
H         -0.91486       -0.18112       -4.36912
H          0.40902       -1.12058       -3.67747
H          0.56992       -2.81125        0.32910
H         -0.14989       -5.07459        1.14546
H         -2.42654       -5.28647        2.20565
H         -3.81837       -3.23468        2.44474
H         -2.99324       -0.41130        2.77410
H          2.34764        2.84088       -2.37409
H          4.25453        4.29983       -1.87013
H          4.42902        5.42494        0.34820
H          2.63088        5.05997        2.04747
H          0.70492        3.64478        1.52221
H         -1.43608        2.91127        1.68328
H         -3.22770        4.39327        2.30780
H         -4.34295        5.84406        0.57439
H         -3.58285        5.70845       -1.79258
H         -1.78767        4.17300       -2.43646
H         -3.01199        1.62152       -1.49473
H         -5.13482        2.48544       -2.35087
H         -6.39105        1.21426       -4.09882
H         -5.44740       -0.91156       -4.98124
H         -3.30763       -1.77900       -4.11661
H         -3.54030       -2.73504       -1.76911
H         -3.56153       -5.19229       -1.72619
H         -1.46251       -6.47136       -2.13406
H          0.66434       -5.23721       -2.53671
H          0.70901       -2.78576       -2.48759
C         -4.66807       -0.77020        1.50337
C         -5.35133        0.59324        1.70543
C         -5.07740       -1.39556        0.16322
H         -5.03266       -1.42724        2.30500
H         -5.16345        1.26628        0.85836
H         -6.43719        0.45586        1.76771
H         -4.99260        1.09290        2.60997
H         -6.16996       -1.43439        0.08285
H         -4.71039       -0.80606       -0.68281
H         -4.69433       -2.41524        0.05900
C          1.18995        0.35695        2.83785
H          0.22909        0.38967        1.57457
C          0.69397        1.63870        3.44110
C          0.65222       -0.90313        3.49142
Cl        -2.79915        1.98313        3.84226
C          1.54075        2.58204        3.86165
H         -0.37721        1.76022        3.58622
C          1.45474       -2.05233        3.51218
C         -0.58517       -0.92941        4.15417
H          1.17696        3.48622        4.34232
H          2.61651        2.47161        3.75105
C          1.02809       -3.20804        4.16559
H          2.41771       -2.03349        3.01652
C         -1.00941       -2.08802        4.80366
H         -1.22666       -0.05248        4.17028
C         -0.20899       -3.23292        4.81177
H          1.66419       -4.09061        4.17198
H         -1.97206       -2.08922        5.30866
H         -0.54362       -4.13290        5.32184
H          2.74466       -0.82193        1.34613
O          2.39217        0.32887        2.39359
O          1.08225       -1.03942       -0.82629
P          2.62197       -0.92428       -0.88230
O          3.16743       -1.38550        0.62537
O          3.11421        0.51283       -1.14161
O          3.28199       -1.95648       -1.82153
K          5.16589       -2.87958       -0.09959
K          4.36508        1.41296        1.00671
K          4.86693       -0.02722       -2.98498
Cl         6.80401       -0.28731       -0.57493
111
TS3-2'Ru	Energy: -2733694.5183170
Ru        -0.82399        0.02567        0.22130
P         -0.44067        1.16951       -1.79813
P         -1.65730       -1.73663       -0.94946
N         -2.57873        1.10461        0.74491
N         -1.32648       -0.86404        2.09847
C         -0.52407        0.09466       -3.31771
C          0.22986       -1.22871       -3.12465
C         -0.52984       -2.31857       -2.33925
C         -0.58212       -1.81585        2.69208
C         -0.95163       -2.41139        3.89001
C         -2.13763       -2.00223        4.49880
C         -2.89070       -1.00054        3.89648
C         -2.46067       -0.43356        2.69279
C         -3.17341        0.74411        2.07458
C          1.14293        2.11627       -1.98542
C          1.46785        3.04999       -0.98760
C          2.61362        3.84192       -1.10180
C          3.46042        3.70553       -2.20752
C          3.15650        2.75971       -3.19261
C          2.00876        1.97284       -3.07852
C         -1.67831        2.48668       -2.21672
C         -1.92406        3.48556       -1.26456
C         -2.90344        4.45710       -1.47367
C         -3.64026        4.46043       -2.65856
C         -3.38860        3.48853       -3.63056
C         -2.41767        2.50858       -3.41376
C         -3.29103       -1.68450       -1.82891
C         -3.86192       -0.44113       -2.13567
C         -5.06212       -0.35174       -2.84371
C         -5.71794       -1.51429       -3.24970
C         -5.15798       -2.76181       -2.95798
C         -3.95253       -2.84646       -2.26039
C         -1.76102       -3.26749        0.08079
C         -2.96124       -3.64060        0.70545
C         -2.99691       -4.71002        1.60108
C         -1.83210       -5.42623        1.88397
C         -0.63198       -5.05394        1.27603
C         -0.58542       -3.97548        0.39017
H         -2.38266        2.11970        0.84127
H         -3.29963        1.03817        0.03234
H         -1.58129       -0.10035       -3.51821
H         -0.14437        0.65060       -4.18072
H          1.17181       -1.01659       -2.61035
H          0.46986       -1.64308       -4.11666
H         -1.15978       -2.91967       -3.00586
H          0.21523       -2.97666       -1.88669
H          0.32563       -2.07761        2.16338
H         -0.32453       -3.18329        4.32280
H         -2.46622       -2.44769        5.43366
H         -3.80031       -0.63899        4.36237
H         -2.94210        1.60959        2.71162
H          0.84698        3.13253       -0.10496
H          2.84272        4.56061       -0.32048
H          4.33992        4.33812       -2.30757
H          3.80772        2.64226       -4.05587
H          1.80621        1.23667       -3.84837
H         -1.38863        3.51529       -0.32211
H         -3.09045        5.17016       -0.67708
H         -4.40853        5.21135       -2.82430
H         -3.94979        3.48722       -4.56207
H         -2.25391        1.76682       -4.18719
H         -3.35771        0.47288       -1.84761
H         -5.47376        0.62738       -3.07273
H         -6.65684       -1.45179       -3.79317
H         -5.66050       -3.67156       -3.27630
H         -3.52977       -3.82246       -2.03918
H         -3.87529       -3.09753        0.49138
H         -3.93631       -4.98248        2.07520
H         -1.86005       -6.26273        2.57760
H          0.28373       -5.59588        1.50124
H          0.37878       -3.66808       -0.01071
C         -4.72071        0.62106        2.03261
C         -5.36179        1.86378        1.39037
C         -5.21186       -0.67168        1.36666
H         -5.04496        0.60435        3.08195
H         -5.23658        1.86450        0.29928
H         -6.44032        1.86780        1.58576
H         -4.91440        2.78753        1.77081
H         -6.30739       -0.70780        1.36571
H         -4.88338       -0.73453        0.32360
H         -4.84276       -1.55959        1.89044
O          0.68132        1.24611        1.26586
C          0.97003        1.31343        2.65733
H          1.09669        0.29913        3.07228
C         -0.11731        2.01126        3.42872
C          2.31488        2.02545        2.77459
Cl        -2.50798        4.09235        1.96580
C         -0.61427        1.55585        4.57980
H         -0.52347        2.91774        2.98223
C          3.47038        1.31213        3.11562
C          2.42896        3.38942        2.46445
H         -1.40106        2.09374        5.10259
H         -0.26527        0.62886        5.03397
C          4.71804        1.94806        3.15378
H          3.39766        0.24576        3.30642
C          3.67056        4.02512        2.49459
H          1.53710        3.94986        2.19810
C          4.82334        3.30726        2.83947
H          5.60463        1.38334        3.43660
H          3.74035        5.08544        2.26334
H          5.78770        3.80811        2.88425
O          1.10553       -0.93428        0.44059
P          2.55516       -1.39589       -0.22078
O          3.54642       -1.16774        0.94258
O          2.81650       -0.45259       -1.42007
O          2.45234       -2.87843       -0.66427
K          4.91397       -3.33254        0.69621
K          3.78896       -2.19499       -3.06916
K          4.62934        1.02134       -0.19360
Cl         6.42052       -1.78830       -1.52736
H          1.22679        0.08808        0.87014
111
TS3-2Ru	Energy: -2733711.9987353
Ru         0.76483        0.09261        0.09706
P          0.84195       -1.65334       -1.45348
P          2.10065        1.32416       -1.30749
N          2.20313       -0.64556        1.51771
N          0.69117        1.59236        1.60443
C          1.29994       -1.13805       -3.18435
C          0.66334        0.19977       -3.59622
C          1.41987        1.43045       -3.06436
C         -0.19808        2.60788        1.58149
C         -0.30679        3.51977        2.62279
C          0.52656        3.37382        3.73346
C          1.42872        2.31619        3.75854
C          1.49867        1.43101        2.67668
C          2.42344        0.23551        2.71111
C         -0.71010       -2.64622       -1.71427
C         -1.19674       -3.39978       -0.63126
C         -2.27963       -4.26633       -0.79157
C         -2.90438       -4.39391       -2.03859
C         -2.45159       -3.62095       -3.11360
C         -1.36935       -2.74648       -2.94884
C          2.03771       -3.03791       -1.15014
C          2.13543       -3.56516        0.14506
C          3.07314       -4.55147        0.45521
C          3.92076       -5.04108       -0.53909
C          3.81867       -4.54467       -1.84179
C          2.88628       -3.55197       -2.14745
C          3.85800        0.84591       -1.66505
C          4.32896       -0.41184       -1.26232
C          5.62167       -0.83645       -1.57787
C          6.47190        0.00043       -2.30012
C          6.01506        1.25343       -2.72033
C          4.71926        1.66813       -2.41360
C          2.18543        3.13152       -0.90062
C          3.33948        3.77143       -0.42611
C          3.31024        5.11961       -0.06059
C          2.12640        5.85075       -0.16271
C          0.97047        5.22253       -0.63176
C          0.99462        3.87639       -0.99530
H          1.98275       -1.56816        1.93787
H          3.10194       -0.79980        1.07019
H          2.39164       -1.05430       -3.20687
H          1.04000       -1.93960       -3.88285
H         -0.37825        0.25588       -3.27100
H          0.66073        0.26110       -4.69338
H          2.28102        1.65869       -3.70381
H          0.75028        2.29059       -3.08804
H         -0.83511        2.65336        0.70593
H         -1.02708        4.32894        2.55267
H          0.46856        4.06564        4.56931
H          2.07103        2.15540        4.61772
H          2.12127       -0.37804        3.56684
H         -0.72647       -3.30419        0.34053
H         -2.62210       -4.85687        0.05442
H         -3.72074       -5.09964       -2.17456
H         -2.92044       -3.71527       -4.09125
H         -1.05037       -2.14966       -3.79552
H          1.50393       -3.21209        0.95189
H          3.13565       -4.88425        1.48672
H          4.65929       -5.80285       -0.30250
H          4.46941       -4.92563       -2.62535
H          2.83852       -3.18434       -3.16619
H          3.67539       -1.09135       -0.73149
H          5.94844       -1.82339       -1.26301
H          7.48092       -0.32168       -2.54297
H          6.66785        1.90731       -3.29287
H          4.37779        2.64201       -2.75313
H          4.27177        3.22611       -0.34235
H          4.21793        5.59514        0.30220
H          2.10490        6.89986        0.12097
H          0.03815        5.77718       -0.70523
H          0.07925        3.38585       -1.31084
C          3.91268        0.60941        2.95957
C          4.80927       -0.63913        3.00213
C          4.45458        1.64979        1.97608
H          3.93153        1.05528        3.96390
H          4.99261       -1.03403        1.99389
H          5.78780       -0.37688        3.42134
H          4.35807       -1.44546        3.58834
H          5.48580        1.91900        2.23405
H          4.46917        1.25384        0.95592
H          3.85263        2.56360        1.97677
O         -0.95081       -0.87756        1.18618
C         -1.38444       -0.57397        2.50215
H         -1.33069        0.51000        2.69103
C         -0.53923       -1.28022        3.52987
C         -2.85123       -0.97397        2.70998
Cl         2.25446       -3.16147        3.52673
C         -0.18305       -0.76004        4.70442
H         -0.20494       -2.27991        3.26264
C         -3.62621       -0.29877        3.66537
C         -3.44948       -2.00399        1.97441
H          0.43550       -1.33273        5.38871
H         -0.46080        0.25234        4.99727
C         -4.97522       -0.61911        3.85749
H         -3.15965        0.47237        4.27642
C         -4.79590       -2.32571        2.16008
H         -2.85369       -2.52602        1.23660
C         -5.57069       -1.62837        3.09273
H         -5.55571       -0.09124        4.61097
H         -5.24379       -3.13111        1.58092
H         -6.61800       -1.87974        3.23566
O         -0.65133        1.20846       -1.05592
P         -2.20526        1.16540       -1.19980
O         -2.82654        2.52482       -0.77021
O         -2.72582        0.03660       -0.15729
O         -2.67290        0.74061       -2.61441
K         -4.38347        2.73712       -2.92353
K         -4.33530       -1.26466       -1.77389
K         -4.55966        1.58160        1.06774
Cl        -6.48538        1.02225       -1.36871
H         -1.83189       -0.43991        0.46450
111
TS3-1Ru	Energy: -2733691.6277448
Ru         0.80201        0.02740       -0.14046
P          1.24326       -1.17410       -2.07266
P          1.09183        1.95807       -1.21646
N          2.75004       -0.18697        0.74606
N          0.51220        0.88338        1.80692
C          1.27221       -0.17780       -3.64856
C          0.06996        0.78934       -3.67597
C          0.22653        2.09426       -2.86394
C         -0.63562        1.47078        2.19653
C         -0.76566        2.05376        3.45480
C          0.31103        2.02691        4.33223
C          1.48565        1.39027        3.93352
C          1.55988        0.81880        2.66580
C          2.75605       -0.01052        2.22819
C          0.11471       -2.56199       -2.48644
C         -1.23472       -2.45855       -2.12770
C         -2.12307       -3.48031       -2.47420
C         -1.67248       -4.61163       -3.15376
C         -0.32213       -4.71897       -3.50798
C          0.56845       -3.69800       -3.18152
C          2.89116       -2.01210       -1.99893
C          3.07195       -2.96271       -0.97458
C          4.32021       -3.54287       -0.75057
C          5.41340       -3.19076       -1.54989
C          5.23881       -2.27513       -2.58767
C          3.98619       -1.69321       -2.81378
C          2.82132        2.50881       -1.62951
C          3.85416        1.57120       -1.77367
C          5.15101        1.96496       -2.11372
C          5.43707        3.31410       -2.32126
C          4.41515        4.26039       -2.19922
C          3.12194        3.86299       -1.85886
C          0.48247        3.37231       -0.20546
C          1.32368        3.90388        0.78754
C          0.86315        4.88578        1.66157
C         -0.44695        5.35912        1.54895
C         -1.28602        4.82806        0.56910
C         -0.84106        3.82630       -0.29927
H          3.19503       -1.07724        0.51733
H          3.34901        0.52494        0.33164
H          2.21148        0.38295       -3.71566
H          1.23550       -0.87328       -4.49405
H         -0.82215        0.27608       -3.30898
H         -0.12278        1.07545       -4.71785
H          0.77835        2.85042       -3.43670
H         -0.78275        2.45756       -2.65292
H         -1.47750        1.42345        1.49869
H         -1.71192        2.50886        3.72857
H          0.24047        2.47049        5.32149
H          2.32482        1.31669        4.61469
H          2.57972       -1.00616        2.64832
H         -1.61999       -1.60094       -1.59156
H         -3.16437       -3.37819       -2.18245
H         -2.36330       -5.41344       -3.40265
H          0.03665       -5.59959       -4.03489
H          1.61498       -3.79315       -3.45838
H          2.22041       -3.26983       -0.37188
H          4.43635       -4.27789        0.04178
H          6.38705       -3.63968       -1.37402
H          6.07518       -2.01400       -3.23101
H          3.87624       -0.98655       -3.63004
H          3.64880        0.51601       -1.64980
H          5.92760        1.21163       -2.21889
H          6.44410        3.62792       -2.58189
H          4.62597        5.31299       -2.36864
H          2.34335        4.61316       -1.75893
H          2.34538        3.54840        0.88082
H          1.52506        5.28073        2.42767
H         -0.80761        6.13312        2.22162
H         -2.30461        5.20265        0.47635
H         -1.54406        3.36655       -0.99498
C          4.13347        0.47534        2.74230
C          5.24348       -0.50377        2.32624
C          4.46335        1.91195        2.30570
H          4.08323        0.45499        3.83808
H          5.41421       -0.49103        1.24263
H          6.19062       -0.23495        2.80580
H          4.99867       -1.53289        2.61633
H          5.42533        2.22688        2.72428
H          4.54560        2.00192        1.21429
H          3.69743        2.61667        2.64423
O         -1.21587       -2.35326        1.04795
C          0.02792       -2.67235        1.59899
H         -1.92917       -2.91343        1.47709
H          0.74485       -1.98369        1.07423
C          0.47796       -4.08735        1.27758
C          0.14771       -2.33562        3.09053
Cl        -3.60769       -3.68908        2.35345
C         -0.13574       -4.86837        0.38874
H          1.34922       -4.45954        1.81482
C          1.29675       -2.65990        3.82810
C         -0.88180       -1.63735        3.73005
H          0.21264       -5.87850        0.19155
H         -1.01090       -4.52555       -0.15077
C          1.42315       -2.28128        5.16645
H          2.10802       -3.21538        3.36208
C         -0.76330       -1.27031        5.07133
H         -1.77956       -1.40351        3.17278
C          0.38963       -1.58230        5.79404
H          2.32129       -2.54546        5.71988
H         -1.57979       -0.73741        5.55130
H          0.47865       -1.29507        6.83870
Cl        -6.91570        1.07300       -0.67611
O         -1.07813        0.51759       -0.90739
P         -2.64646        0.74844       -0.81166
K         -4.57153       -1.26796        0.84065
O         -3.07222        1.01074        0.67228
O         -3.36444       -0.50404       -1.38730
O         -2.98740        2.01437       -1.68945
K         -4.69929        2.96563        0.22553
K         -4.95488        0.63352       -3.02741
91
TS2-3Ru	Energy: -2467399.3746867
Ru        -0.09227       -0.20432       -0.29734
P          1.39211        1.35387       -1.30520
P         -1.87104        1.05149       -1.14798
N         -0.24183        0.50095        1.67358
N         -1.43522       -1.58457        0.50919
C          1.00969        1.72199       -3.09885
C         -0.46066        1.87747       -3.56463
C         -1.50654        2.28064       -2.51587
C         -2.05266       -2.50861       -0.25478
C         -2.94773       -3.42411        0.28898
C         -3.18097       -3.39694        1.66934
C         -2.50396       -2.46097        2.45186
C         -1.63423       -1.54742        1.83973
C         -0.82043       -0.52747        2.61032
C          3.21441        1.04103       -1.49311
C          3.78487       -0.19645       -1.17177
C          5.15027       -0.42601       -1.37334
C          5.96467        0.57981       -1.89611
C          5.40623        1.82472       -2.20451
C          4.04549        2.05478       -2.00086
C          1.46456        3.01507       -0.50350
C          1.87958        3.03205        0.83755
C          1.86372        4.21371        1.57662
C          1.44447        5.40570        0.97646
C          1.06549        5.40781       -0.36797
C          1.07979        4.22100       -1.10746
C         -2.65088        2.28534        0.02162
C         -1.78166        3.13975        0.72616
C         -2.26774        4.10835        1.60501
C         -3.64304        4.24962        1.79754
C         -4.51961        3.43084        1.08424
C         -4.03115        2.46438        0.20053
C         -3.32158        0.09471       -1.76432
C         -4.20680       -0.50497       -0.85208
C         -5.27107       -1.28982       -1.29648
C         -5.45446       -1.51083       -2.66269
C         -4.56392       -0.94501       -3.57715
C         -3.50604       -0.15062       -3.13309
H          0.70110        0.71033        2.02923
H         -0.78043        1.36245        1.74659
H          1.60528        2.59835       -3.37741
H          1.43879        0.86706       -3.62926
H         -0.75551        0.93303       -4.02344
H         -0.48187        2.64005       -4.35511
H         -1.20051        3.19332       -1.99717
H         -2.46122        2.51036       -3.00405
H         -1.80669       -2.47725       -1.31007
H         -3.46857       -4.11613       -0.36542
H         -3.88964       -4.08256        2.12825
H         -2.66090       -2.42226        3.52366
H          0.04689       -1.07695        2.99529
H          3.18299       -0.96447       -0.70278
H          5.56280       -1.39533       -1.10115
H          7.02672        0.40565       -2.05049
H          6.03351        2.62139       -2.59639
H          3.63598        3.03698       -2.22101
H          2.21644        2.12717        1.33506
H          2.17623        4.17421        2.61627
H          1.42215        6.32954        1.54899
H          0.75214        6.33298       -0.84521
H          0.77530        4.24768       -2.14913
H         -0.71144        3.06867        0.57872
H         -1.56255        4.74412        2.13252
H         -4.02771        4.99508        2.48822
H         -5.59358        3.54365        1.20940
H         -4.73847        1.85681       -0.35153
H         -4.06441       -0.36157        0.21537
H         -5.94747       -1.73610       -0.57196
H         -6.28052       -2.12504       -3.01177
H         -4.68582       -1.12607       -4.64163
H         -2.81022        0.25164       -3.85872
C         -1.59786        0.10555        3.79778
C         -0.75167        1.12944        4.56572
C         -2.94689        0.71937        3.38497
H         -1.80017       -0.72419        4.48997
H         -0.56763        2.03019        3.96940
H         -1.28350        1.43955        5.47320
H          0.23026        0.73622        4.83809
H         -3.47899        1.07900        4.27288
H         -2.81370        1.57918        2.72278
H         -3.59625        0.00133        2.87266
Cl        -0.27665       -1.46539       -3.29669
O          1.56861       -1.08703        0.61921
P          1.66452       -2.68992        0.62677
O          0.56444       -3.17205       -0.36497
O          1.41940       -3.17309        2.08800
O          3.10121       -3.02832        0.12438
K          2.20428       -2.89139       -2.42971
K          3.62541       -1.24648        2.38045
K         -0.07814       -5.08823        1.34585
Cl         2.60947        1.22609        3.66338
128
TS2-2Ru	Energy: -2962235.3071862
Ru         0.59137        0.69661       -0.04054
Cl        -0.85014       -0.28042       -3.53958
P         -0.23764       -0.01490        2.07382
P          2.26682        1.78200        0.99510
N         -0.72686        2.39806       -0.31787
N          1.23363        1.49197       -1.94718
C          0.95140        0.23110        3.49326
C          2.35405       -0.22845        3.06589
C          3.17708        0.82875        2.31835
C          2.31781        1.05994       -2.61339
C          2.74470        1.66506       -3.79239
C          2.03942        2.75508       -4.28732
C          0.90283        3.18368       -3.60318
C          0.51019        2.52168       -2.44239
C         -0.82059        2.77169       -1.76066
C         -0.63896       -1.79480        2.36790
C          0.05728       -2.78025        1.65265
C         -0.14267       -4.13101        1.95242
C         -1.03659       -4.51185        2.95605
C         -1.74146       -3.53150        3.66111
C         -1.54363       -2.17992        3.37061
C         -1.75607        0.87749        2.64984
C         -2.85776        0.93723        1.77926
C         -3.98340        1.69990        2.09120
C         -4.03695        2.40875        3.29448
C         -2.96491        2.33191        4.18569
C         -1.83429        1.57240        3.86845
C          1.85628        3.35801        1.90580
C          0.55662        3.60190        2.37276
C          0.25176        4.75137        3.10672
C          1.25017        5.68295        3.38926
C          2.55538        5.44635        2.94798
C          2.85638        4.29586        2.21880
C          3.61556        2.32894       -0.13541
C          3.53242        3.56881       -0.79133
C          4.49176        3.93897       -1.73115
C          5.54560        3.07210       -2.03339
C          5.61981        1.83070       -1.40198
C          4.65855        1.44883       -0.46369
H         -1.65959        2.19167        0.04088
H         -0.39890        3.20402        0.21137
H          0.97060        1.28547        3.78784
H          0.58210       -0.34593        4.34767
H          2.29617       -1.10321        2.41316
H          2.92736       -0.53047        3.95210
H          3.59090        1.57760        3.00443
H          3.98462        0.28913        1.82165
H          2.84804        0.19960       -2.20008
H          3.62776        1.28005       -4.29092
H          2.35366        3.26137       -5.19597
H          0.31469        4.00894       -3.98655
H         -1.47219        2.02133       -2.22527
H          0.74032       -2.49254        0.85890
H          0.38670       -4.87832        1.36515
H         -1.19776       -5.56380        3.17963
H         -2.45055       -3.81815        4.43356
H         -2.10005       -1.42731        3.92296
H         -2.84337        0.37343        0.85699
H         -4.80475        1.72361        1.38191
H         -4.90952        3.00851        3.53982
H         -3.00291        2.86363        5.13317
H         -1.01481        1.53910        4.57796
H         -0.22692        2.87569        2.20213
H         -0.76465        4.90202        3.46094
H          1.01907        6.58093        3.95573
H          3.34385        6.15935        3.17403
H          3.87563        4.13055        1.88370
H          2.71523        4.24916       -0.57005
H          4.41260        4.89996       -2.23230
H          6.29437        3.35969       -2.76696
H          6.42442        1.14320       -1.65241
H          4.68846        0.45050       -0.03574
C         -1.44841        4.17004       -1.95367
C         -2.87125        4.21356       -1.37122
C         -0.57904        5.30172       -1.37938
H         -1.54166        4.32329       -3.03610
H         -2.86654        4.13318       -0.27691
H         -3.36053        5.16068       -1.62316
H         -3.49079        3.39830       -1.76349
H         -1.01381        6.27867       -1.61746
H         -0.50529        5.24521       -0.28507
H          0.43827        5.27376       -1.78370
O         -1.80380       -1.04072       -0.53533
O         -3.31568       -2.26317       -1.72020
N         -4.69311        0.13788       -0.81059
C         -5.77538       -0.26819       -1.37366
C         -2.74218       -1.12461       -1.31047
C         -8.25038       -0.66536       -1.24365
H         -8.29763       -0.69535       -2.32775
C         -3.03233       -3.56846       -1.10696
C         -7.02176       -0.44681       -0.60101
C         -3.58295        0.06488       -1.78486
C         -4.23203       -0.08679       -3.17687
H         -4.28111        0.89894       -3.65106
H         -3.64664       -0.73562       -3.82594
C         -5.64584       -0.60518       -2.85133
H         -6.42993       -0.13874       -3.45788
H         -5.73229       -1.69062       -2.98430
C         -9.41929       -0.84139       -0.50157
H        -10.36339       -1.00585       -1.01382
C         -6.98755       -0.42639        0.80599
H         -6.03354       -0.28400        1.30198
C         -9.37516       -0.80838        0.89299
H        -10.28479       -0.94894        1.47080
C         -8.15374       -0.60279        1.54412
H         -8.11169       -0.58844        2.63004
C         -1.57636       -3.96426       -1.35126
H         -1.37581       -3.94642       -2.42929
H         -1.40013       -4.98062       -0.98337
H         -0.90182       -3.28740       -0.82796
C         -3.98492       -4.49969       -1.85852
H         -5.02332       -4.18619       -1.70826
H         -3.87396       -5.52596       -1.49277
H         -3.76944       -4.48324       -2.93210
C         -3.38738       -3.50218        0.37949
H         -2.71870       -2.83069        0.91607
H         -3.30221       -4.49728        0.82692
H         -4.41796       -3.14999        0.49910
H         -2.94970        0.94458       -1.69440
O          1.62619       -1.08125       -0.28033
P          3.00871       -1.88277       -0.44562
K          5.97251       -2.57458       -1.01690
O          2.56284       -3.37613       -0.43838
O          4.00528       -1.58043        0.71415
O          3.64225       -1.51035       -1.82586
K          1.11378       -2.42198       -2.73372
K          3.81825       -4.08166        1.77090
Cl         6.67166       -4.77942        0.94456
111
TS2-1Ru	Energy: -2733690.3902585
Ru        -0.15147        0.60447       -0.16471
P         -1.03767       -0.73235        1.58483
P          1.04583        1.78093        1.30935
N         -1.81299        1.94195       -0.37094
N          0.49483        1.84706       -1.77687
C         -0.16266       -0.51739        3.22347
C          1.35781       -0.53399        3.01894
C          1.97163        0.81456        2.61653
C          1.71239        1.75832       -2.34441
C          2.09204        2.58376       -3.39737
C          1.18688        3.52354       -3.88087
C         -0.07893        3.59245       -3.30329
C         -0.40542        2.73496       -2.25260
C         -1.81225        2.65357       -1.68513
C         -0.92231       -2.57869        1.42875
C         -0.10252       -3.14640        0.44577
C          0.06579       -4.53445        0.38175
C         -0.59680       -5.36887        1.28349
C         -1.42510       -4.80779        2.26337
C         -1.58183       -3.42451        2.33917
C         -2.81205       -0.53199        2.11401
C         -3.80946       -1.25108        1.43645
C         -5.15382       -1.12761        1.78454
C         -5.53736       -0.27450        2.82208
C         -4.55789        0.43021        3.52248
C         -3.20926        0.29481        3.17942
C          0.18271        3.05327        2.36394
C         -1.19011        2.95309        2.62115
C         -1.84599        3.86878        3.44800
C         -1.12899        4.90899        4.03856
C          0.24585        5.01373        3.80760
C          0.89562        4.09488        2.98305
C          2.36360        2.79196        0.50710
C          2.07556        4.08370        0.03404
C          3.02194        4.79851       -0.69684
C          4.26845        4.22907       -0.97276
C          4.55199        2.93990       -0.52293
C          3.60758        2.21620        0.20842
H         -2.63165        1.32855       -0.34756
H         -1.89378        2.62293        0.37832
H         -0.47010        0.42551        3.68717
H         -0.49151       -1.32654        3.88366
H          1.63964       -1.25500        2.24783
H          1.84822       -0.85492        3.94753
H          2.06631        1.48471        3.47946
H          2.95934        0.59445        2.21073
H          2.38870        0.99882       -1.95455
H          3.08927        2.48259       -3.81240
H          1.45207        4.18879       -4.69811
H         -0.81289        4.29691       -3.67744
H         -2.35788        1.99223       -2.36956
H          0.44222       -2.50314       -0.23433
H          0.72371       -4.94275       -0.38163
H         -0.47784       -6.44840        1.22552
H         -1.95061       -5.44906        2.96625
H         -2.23132       -3.00527        3.10280
H         -3.53283       -1.92504        0.63933
H         -5.89362       -1.70499        1.23635
H         -6.58493       -0.17391        3.09338
H         -4.83557        1.07548        4.35228
H         -2.47752        0.83093        3.77180
H         -1.75390        2.13187        2.20004
H         -2.91240        3.75943        3.62804
H         -1.63214        5.62833        4.67877
H          0.81587        5.81379        4.27246
H          1.96328        4.19468        2.81307
H          1.10750        4.53307        0.23336
H          2.78394        5.79597       -1.05692
H          5.00637        4.78418       -1.54613
H          5.50769        2.48017       -0.76251
H          3.81473        1.18750        0.48731
C         -2.56426        4.00528       -1.59756
C         -4.00141        3.80277       -1.09190
C         -1.81651        5.04791       -0.74908
H         -2.63757        4.39169       -2.62210
H         -4.02060        3.50510       -0.03589
H         -4.56906        4.73619       -1.17466
H         -4.52106        3.02742       -1.66431
H         -2.36439        5.99664       -0.74092
H         -1.71345        4.72845        0.29623
H         -0.81176        5.23762       -1.13993
O         -2.73740       -0.46822       -1.25669
C         -3.88749       -0.91169       -2.00323
H         -3.64032       -0.82982       -3.07110
C         -5.02954        0.02063       -1.69558
C         -4.18455       -2.37877       -1.69737
Cl        -0.84209       -0.38632       -3.45946
C         -5.71969        0.69170       -2.61930
H         -5.27045        0.12679       -0.63876
C         -5.49035       -2.87478       -1.61554
C         -3.11178       -3.25937       -1.49592
H         -6.53709        1.35748       -2.35300
H         -5.49568        0.59376       -3.67985
C         -5.72205       -4.22132       -1.31730
H         -6.32935       -2.20472       -1.78176
C         -3.34141       -4.60054       -1.19269
H         -2.09765       -2.87835       -1.54288
C         -4.64917       -5.08626       -1.09880
H         -6.74280       -4.58962       -1.24967
H         -2.49658       -5.25777       -1.00879
H         -4.82901       -6.13016       -0.85508
O          1.33041       -0.75977       -0.60414
P          2.84985       -1.27773       -0.56673
O          3.64538       -0.52630       -1.68399
O          2.74019       -2.79678       -0.91359
O          3.51327       -1.05856        0.82457
K          5.94980       -1.26940       -0.45109
K          3.63947       -3.73323        1.37420
K          1.71432       -1.94176       -3.25961
Cl         6.67950       -3.73837        1.13509
H         -2.00225       -0.45407       -1.93312
103
TS1-P2Ru	Energy: -2276990.9336959
Ru        -1.44310        0.20125       -0.92207
P         -2.02117       -1.58053        0.40239
P          2.47813       -1.57835        0.50734
N         -2.14695        1.65915        0.45240
N         -1.01377        2.05098       -1.93252
C         -0.64362       -2.41391        1.33407
C          0.23911       -3.28464        0.41348
C          1.71672       -3.26443        0.84017
C         -0.21674        2.17725       -3.00791
C          0.06640        3.41226       -3.58420
C         -0.48950        4.55759       -3.01941
C         -1.32677        4.42453       -1.91112
C         -1.58487        3.15699       -1.38909
C         -2.57535        2.88794       -0.26786
C         -2.92117       -3.01958       -0.30203
C         -2.94585       -3.20986       -1.68989
C         -3.57695       -4.33507       -2.22631
C         -4.18758       -5.26891       -1.38793
C         -4.16879       -5.08093       -0.00239
C         -3.53740       -3.96140        0.53774
C         -3.14102       -0.99681        1.74949
C         -4.49584       -0.76212        1.45259
C         -5.32588       -0.13352        2.38164
C         -4.81835        0.27585        3.61877
C         -3.47346        0.05265        3.92101
C         -2.63961       -0.57686        2.99201
C          3.80449       -1.50367        1.79184
C          3.39945       -1.44639        3.13843
C          4.32949       -1.27174        4.16256
C          5.68750       -1.13707        3.85936
C          6.10171       -1.18409        2.52730
C          5.16997       -1.36519        1.50158
C          3.39989       -1.77776       -1.06553
C          3.32364       -0.73066       -1.99434
C          4.03056       -0.79855       -3.19575
C          4.81290       -1.91653       -3.48606
C          4.89498       -2.96761       -2.56737
C          4.19500       -2.89693       -1.36322
H         -2.92267        1.31829        1.01827
H         -1.35479        1.83339        1.07716
H         -0.05316       -1.60480        1.77978
H         -1.05687       -3.00570        2.15986
H          0.16574       -2.94649       -0.62543
H         -0.13831       -4.31350        0.42904
H          1.81297       -3.46586        1.91414
H          2.28246       -4.04114        0.31487
H          0.19153        1.24659       -3.38853
H          0.71042        3.46347       -4.45623
H         -0.28423        5.54009       -3.43460
H         -1.78175        5.30015       -1.46334
H         -3.50137        2.59137       -0.77583
H         -2.47641       -2.47998       -2.33931
H         -3.59410       -4.47511       -3.30376
H         -4.68096       -6.14067       -1.81047
H         -4.64691       -5.80348        0.65422
H         -3.53368       -3.81324        1.61516
H         -4.88498       -1.04763        0.48027
H         -6.36955        0.04305        2.13533
H         -5.46577        0.76839        4.33933
H         -3.06919        0.36878        4.87928
H         -1.59219       -0.72364        3.23829
H          2.34314       -1.53023        3.38894
H          3.99444       -1.23428        5.19601
H          6.41391       -0.99453        4.65480
H          7.15550       -1.07938        2.28139
H          5.50704       -1.38867        0.47051
H          2.70482        0.13276       -1.78076
H          3.96098        0.02168       -3.90484
H          5.35742       -1.97299       -4.42513
H          5.50490       -3.83967       -2.78867
H          4.28224       -3.71080       -0.64792
C         -2.91276        4.07104        0.66867
C         -4.06445        3.69192        1.61561
C         -1.70717        4.59051        1.46335
H         -3.28066        4.88141        0.02411
H         -3.75591        2.93495        2.34665
H         -4.40018        4.56967        2.17873
H         -4.92335        3.29234        1.06400
H         -1.98450        5.47540        2.04700
H         -1.34306        3.83688        2.17048
H         -0.87377        4.86649        0.80848
Cl        -0.10330       -1.09955       -2.47665
O          0.70302        1.08107        1.27854
C          1.88370        1.76791        1.73738
H          1.04251        0.25119        0.86215
H          2.41608        1.12918        2.45572
C          1.44035        3.02532        2.43333
C          2.81753        2.08829        0.57960
Cl        -3.61567        0.19890       -1.90334
C          1.59642        3.25603        3.73669
H          0.99221        3.77831        1.78881
C          4.18987        1.83825        0.67915
C          2.30833        2.64524       -0.60148
H          1.27959        4.18909        4.19512
H          2.05603        2.52000        4.39339
C          5.04051        2.12296       -0.39108
H          4.59095        1.39675        1.58685
C          3.15864        2.93877       -1.66729
H          1.24235        2.82664       -0.68783
C          4.52754        2.67323       -1.56695
H          6.10143        1.90264       -0.30853
H          2.74715        3.36268       -2.57870
H          5.18813        2.88768       -2.40271
103
TS1-P1Ru	Energy: -2276994.8650490
Ru         1.25609       -0.88566       -0.77679
P         -2.47920       -0.96377        0.99176
P          1.09583       -0.47566        1.48167
N          1.92487        1.09089       -1.22605
N          3.25230       -1.18152       -0.71958
C         -2.03594       -1.57076        2.70626
C         -0.79989       -2.48480        2.63624
C          0.57654       -1.79986        2.70267
C          3.84001       -2.32806       -0.32048
C          5.21952       -2.49252       -0.31770
C          6.02655       -1.43442       -0.72470
C          5.41634       -0.26033       -1.16492
C          4.02783       -0.15675       -1.17796
C          3.28107        0.99305       -1.83441
C         -3.26208       -2.46493        0.26371
C         -2.73861       -2.94321       -0.94665
C         -3.28121       -4.07974       -1.55351
C         -4.35051       -4.74773       -0.95725
C         -4.87913       -4.28143        0.25183
C         -4.33695       -3.14929        0.85801
C         -3.92227        0.13539        1.34065
C         -5.14096        0.04238        0.64555
C         -6.13629        1.00932        0.81061
C         -5.93358        2.09197        1.66899
C         -4.72728        2.19498        2.36721
C         -3.73451        1.23032        2.20357
C          0.17225        1.04805        2.00288
C         -0.39320        1.88120        1.02785
C         -0.97411        3.10324        1.37738
C         -1.01186        3.49906        2.71487
C         -0.47744        2.66438        3.70192
C          0.11655        1.45205        3.34753
C          2.76293       -0.06070        2.20594
C          3.20241        1.26998        2.29874
C          4.49313        1.57503        2.73450
C          5.37881        0.55325        3.07890
C          4.95866       -0.77484        2.98856
C          3.66683       -1.07733        2.55718
H          1.25888        1.47226       -1.89811
H          1.93418        1.72091       -0.42466
H         -1.85002       -0.70019        3.34515
H         -2.88560       -2.11276        3.13625
H         -0.83867       -3.10607        1.73755
H         -0.82943       -3.17570        3.49020
H          0.73777       -1.37175        3.70013
H          1.32601       -2.58502        2.56401
H          3.15543       -3.11142       -0.01820
H          5.64047       -3.43765        0.00900
H          7.10899       -1.52017       -0.71622
H          6.01896        0.56912       -1.51571
H          3.08979        0.64045       -2.85507
H         -1.88771       -2.44655       -1.39960
H         -2.85505       -4.44230       -2.48463
H         -4.77135       -5.63281       -1.42775
H         -5.71171       -4.80116        0.71957
H         -4.76242       -2.78387        1.78968
H         -5.31540       -0.78793       -0.03166
H         -7.07072        0.91538        0.26283
H         -6.70668        2.84563        1.79358
H         -4.55180        3.03430        3.03569
H         -2.79777        1.34586        2.73878
H         -0.41150        1.55994       -0.00577
H         -1.41091        3.72493        0.60351
H         -1.46727        4.44649        2.99096
H         -0.51302        2.96170        4.74680
H          0.56334        0.83449        4.12153
H          2.52701        2.08267        2.05051
H          4.80337        2.61449        2.80356
H          6.38392        0.78882        3.41805
H          5.63799       -1.58158        3.25101
H          3.37254       -2.11884        2.48666
C          4.01547        2.34888       -1.93000
C          3.18771        3.33941       -2.76620
C          4.38257        2.95343       -0.56779
H          4.94514        2.15972       -2.48347
H          2.26218        3.62376       -2.24950
H          3.75495        4.25919       -2.94462
H          2.91540        2.91400       -3.73936
H          4.97401        3.86584       -0.70307
H          3.48672        3.23402        0.00032
H          4.95546        2.25727        0.05056
Cl         0.64405       -3.22911       -0.45124
O         -0.75608        0.23580       -1.96847
C         -2.13853        0.60241       -2.13969
H         -0.43826       -0.31946       -2.71838
H         -2.72271        0.09348       -1.36840
C         -2.63110        0.17324       -3.49766
C         -2.27679        2.10526       -1.95348
Cl         1.38427       -1.28587       -3.26704
C         -3.58385       -0.74093       -3.68320
H         -2.15391        0.66367       -4.34663
C         -1.31890        2.98120       -2.48196
C         -3.38116        2.63615       -1.27840
H         -3.91167       -1.02721       -4.67880
H         -4.05905       -1.24598       -2.84579
C         -1.45903        4.36186       -2.33361
H         -0.46451        2.57349       -3.01554
C         -3.52716        4.01724       -1.13383
H         -4.12273        1.96942       -0.85150
C         -2.56656        4.88531       -1.65860
H         -0.70805        5.02942       -2.74902
H         -4.38589        4.40810       -0.59473
H         -2.67657        5.96025       -1.54156
103
TS1-N2Ru	Energy: -2276996.3411960
Ru        -0.96675        0.87277       -0.45312
P          0.68027        2.17976        0.54741
P         -1.70326        0.19000        1.58463
N         -0.74833       -2.65766       -0.59955
N         -2.60072       -0.34145       -1.49631
C          0.52744        2.31106        2.40026
C         -0.89999        2.69760        2.82621
C         -1.90097        1.52478        2.89093
C         -3.83824        0.19165       -1.53032
C         -4.96662       -0.49144       -1.96857
C         -4.82357       -1.80619       -2.39112
C         -3.54587       -2.35496       -2.39378
C         -2.44579       -1.60721       -1.96335
C         -1.04302       -2.19663       -1.96443
C          0.73401        3.95346        0.00663
C          0.18473        4.33303       -1.22636
C          0.29736        5.65120       -1.67259
C          0.95213        6.60751       -0.89602
C          1.51098        6.23668        0.32895
C          1.40940        4.91809        0.77156
C          2.48331        1.79044        0.34921
C          3.12917        2.19916       -0.83140
C          4.51487        2.09990       -0.95227
C          5.28071        1.58470        0.09868
C          4.64400        1.13868        1.25734
C          3.25423        1.23095        1.37884
C         -0.61410       -1.00783        2.48225
C          0.68457       -1.27145        2.02482
C          1.54522       -2.08740        2.76370
C          1.10898       -2.66765        3.95572
C         -0.19115       -2.43012        4.40958
C         -1.04402       -1.60082        3.68059
C         -3.35782       -0.62248        1.60887
C         -3.46065       -2.01306        1.44845
C         -4.71147       -2.62459        1.36444
C         -5.87692       -1.85823        1.43610
C         -5.78365       -0.47263        1.57592
C         -4.53374        0.14316        1.65117
H          0.25632       -2.63974       -0.44599
H         -1.08368       -3.60845       -0.45269
H          0.80280        1.34502        2.83323
H          1.25603        3.03789        2.76832
H         -1.28719        3.46252        2.14772
H         -0.85710        3.15456        3.82264
H         -1.83650        1.01836        3.86028
H         -2.91089        1.92841        2.80197
H         -3.91811        1.20850       -1.17253
H         -5.93017        0.00660       -1.95119
H         -5.67858       -2.39089       -2.71937
H         -3.39543       -3.36901       -2.74321
H         -0.36553       -1.36335       -2.15143
H         -0.32689        3.60162       -1.83748
H         -0.13603        5.92707       -2.63009
H          1.03216        7.63432       -1.24360
H          2.03203        6.97059        0.93838
H          1.88037        4.64870        1.71185
H          2.54510        2.61460       -1.64544
H          4.99757        2.43891       -1.86494
H          6.36207        1.52406        0.00973
H          5.22454        0.72036        2.07517
H          2.78738        0.87333        2.28976
H          1.03241       -0.85908        1.08298
H          2.54936       -2.27383        2.39976
H          1.77852       -3.30796        4.52413
H         -0.54120       -2.88631        5.33209
H         -2.05421       -1.42359        4.04074
H         -2.55672       -2.60680        1.36975
H         -4.77501       -3.70261        1.23981
H         -6.85068       -2.33707        1.37453
H         -6.68416        0.13469        1.61575
H         -4.48039        1.22541        1.70783
C         -0.79683       -3.21302       -3.11333
C         -0.94678       -2.52060       -4.47858
C          0.59023       -3.85580       -2.99662
H         -1.53356       -4.02792       -3.04311
H         -0.22718       -1.69769       -4.56588
H         -0.76201       -3.22662       -5.29663
H         -1.94609       -2.09639       -4.61731
H          0.79059       -4.49877       -3.86132
H          1.36539       -3.08630       -2.94679
H          0.67151       -4.47750       -2.09881
Cl         0.23434        1.06247       -2.63608
O          1.93511       -1.31090       -1.14034
C          3.36508       -1.43297       -1.09147
H          3.80020       -0.49160       -0.74928
C          3.92040       -1.75999       -2.45811
C          3.71084       -2.51903       -0.09000
Cl        -2.46522        2.74527       -0.22959
C          4.76148       -0.97111       -3.12720
H          3.58932       -2.70652       -2.88324
C          4.81046       -2.36333        0.76214
C          2.96025       -3.69841       -0.01213
H          5.13803       -1.23823       -4.11098
H          5.10041       -0.02560       -2.71106
C          5.14046       -3.35445        1.68891
H          5.40192       -1.45482        0.70342
C          3.28604       -4.69027        0.91328
H          2.11022       -3.82837       -0.66979
C          4.37496       -4.52027        1.77147
H          5.99167       -3.21322        2.35004
H          2.68476       -5.59401        0.96875
H          4.62592       -5.28948        2.49695
H          1.69918       -0.55349       -1.71661
103
TS1-N1Ru	Energy: -2277009.9196475
Ru        -0.35141        0.32722       -0.12050
P         -2.28688        1.13366       -0.89520
P         -0.28109       -1.30971       -1.71745
N         -1.28792       -0.86809        1.44562
N          1.31187       -1.50789        1.50962
C         -2.84581        0.51506       -2.56506
C         -1.67622        0.46797       -3.56346
C         -0.75875       -0.76520       -3.44486
C          2.62099       -1.78869        1.42227
C          3.49929       -1.70100        2.49669
C          2.99650       -1.27212        3.72359
C          1.64164       -0.97513        3.82574
C          0.82559       -1.11894        2.69773
C         -0.66202       -0.84295        2.79640
C         -2.51792        2.95505       -1.11060
C         -1.45276        3.85914       -1.02534
C         -1.67718        5.22344       -1.23089
C         -2.95744        5.69750       -1.51415
C         -4.02748        4.80108       -1.59370
C         -3.80813        3.43984       -1.39401
C         -3.69650        0.70119        0.22189
C         -3.97605        1.53781        1.31718
C         -4.96104        1.18801        2.24135
C         -5.67368       -0.00529        2.09545
C         -5.38198       -0.85804        1.02918
C         -4.39565       -0.51120        0.10193
C         -1.34936       -2.78078       -1.36004
C         -0.95436       -3.62202       -0.30162
C         -1.74214       -4.70878        0.07980
C         -2.94585       -4.97312       -0.57943
C         -3.34416       -4.15266       -1.63509
C         -2.54948       -3.07029       -2.02499
C          1.32700       -2.14473       -2.09215
C          1.35137       -3.41787       -2.68655
C          2.56315       -4.01908       -3.02691
C          3.76721       -3.35589       -2.77791
C          3.75174       -2.08768       -2.19571
C          2.53921       -1.48010       -1.85759
H         -2.25072       -0.55565        1.55544
H         -1.34294       -1.83232        1.11844
H         -3.30605       -0.46931       -2.45347
H         -3.62615        1.19553       -2.91874
H         -1.06435        1.36772       -3.44623
H         -2.08009        0.49087       -4.58350
H         -1.17819       -1.63101       -3.97129
H          0.19557       -0.53592       -3.92707
H          2.97581       -2.08505        0.44248
H          4.55119       -1.92949        2.35958
H          3.64990       -1.15907        4.58456
H          1.21906       -0.62015        4.76084
H         -0.78165        0.18363        3.15174
H         -0.45889        3.50036       -0.79791
H         -0.84147        5.91428       -1.16120
H         -3.12573        6.76024       -1.66877
H         -5.03059        5.16132       -1.80676
H         -4.65168        2.75529       -1.44045
H         -3.41099        2.45552        1.44615
H         -5.16821        1.84798        3.07928
H         -6.44011       -0.27557        2.81664
H         -5.91784       -1.79680        0.91612
H         -4.16635       -1.20452       -0.70092
H         -0.01705       -3.42423        0.21317
H         -1.41282       -5.35033        0.89249
H         -3.56023       -5.81766       -0.28003
H         -4.26914       -4.35844       -2.16762
H         -2.87114       -2.46584       -2.86646
H          0.42350       -3.94843       -2.87906
H          2.56535       -5.00574       -3.48316
H          4.71237       -3.82663       -3.03608
H          4.67980       -1.56534       -1.98509
H          2.53741       -0.49525       -1.40531
C         -1.37457       -1.78521        3.80892
C         -2.84437       -1.38704        4.00551
C         -1.24969       -3.27261        3.45078
H         -0.85876       -1.62790        4.76563
H         -3.44675       -1.60244        3.11541
H         -3.28646       -1.94765        4.83712
H         -2.94657       -0.31763        4.22255
H         -1.65922       -3.89458        4.25475
H         -1.80918       -3.51219        2.53983
H         -0.20532       -3.56418        3.29429
Cl        -0.29851        2.14203        1.60253
O          2.70389        1.18189        1.42528
C          3.76648        2.12892        1.43736
H          4.13616        2.26889        2.46774
C          3.30566        3.46578        0.90521
C          4.89945        1.55651        0.60021
Cl         1.04432        1.64616       -1.65996
C          3.47417        4.62278        1.54495
H          2.79136        3.42205       -0.05378
C          4.71221        1.32084       -0.76978
C          6.13850        1.25942        1.17444
H          3.12417        5.56328        1.12776
H          3.96914        4.67409        2.51343
C          5.75566        0.81906       -1.54737
H          3.74657        1.53431       -1.21811
C          7.18087        0.74041        0.40045
H          6.28916        1.43512        2.23763
C          6.99330        0.52268       -0.96507
H          5.60282        0.66049       -2.61230
H          8.13765        0.51168        0.86365
H          7.80421        0.12925       -1.57303
H          1.85357        1.65187        1.55021
91
TS1-4Ru	Energy: -2467376.0775066
Ru        -0.16740        0.00769       -0.21897
P         -1.11473        2.08329       -0.83685
P         -1.93638       -1.03985       -1.13061
N         -0.85578       -0.32769        1.75057
N          0.82469       -1.82296        0.28828
C         -1.57385        2.12290       -2.65504
C         -2.26753        0.88972       -3.29047
C         -2.98924       -0.08600       -2.34488
C          1.54170       -2.57034       -0.56207
C          2.08603       -3.80310       -0.19563
C          1.87469       -4.27217        1.09582
C          1.18018       -3.45504        2.00262
C          0.68983       -2.22150        1.57912
C          0.10830       -1.17301        2.49940
C          0.01858        3.53318       -0.85223
C          1.39076        3.29296       -1.01984
C          2.27665        4.36634       -1.12671
C          1.80563        5.68228       -1.06114
C          0.43986        5.92100       -0.88780
C         -0.45260        4.84997       -0.78756
C         -2.67935        2.70045       -0.03306
C         -2.70552        2.95717        1.35075
C         -3.89941        3.28471        1.99547
C         -5.09581        3.36977        1.27912
C         -5.08036        3.15013       -0.09806
C         -3.88505        2.82804       -0.74594
C         -3.30231       -1.53811        0.03950
C         -3.83360       -0.52672        0.86349
C         -4.85230       -0.79943        1.77596
C         -5.36629       -2.09386        1.88471
C         -4.86476       -3.10101        1.05961
C         -3.84612       -2.82688        0.14208
C         -1.52545       -2.60643       -2.01228
C         -1.14791       -3.74511       -1.28130
C         -0.77841       -4.92274       -1.93091
C         -0.75338       -4.97595       -3.32544
C         -1.10029       -3.84274       -4.06356
C         -1.48367       -2.66895       -3.41305
H         -0.82709        0.61029        2.17706
H         -1.79619       -0.71121        1.81403
H         -2.14369        3.04163       -2.82938
H         -0.60823        2.26328       -3.14397
H         -1.51173        0.34276       -3.85784
H         -3.01212        1.24521       -4.01549
H         -3.71491        0.44802       -1.72622
H         -3.56244       -0.82300       -2.91996
H          1.63919       -2.17737       -1.56262
H          2.63929       -4.37692       -0.93144
H          2.23582       -5.25096        1.40446
H          1.02287       -3.78009        3.02499
H          0.96005       -0.50277        2.68498
H          1.80462        2.28798       -1.02697
H          3.33566        4.14741       -1.24117
H          2.49724        6.51784       -1.14391
H          0.06606        6.94049       -0.82944
H         -1.51196        5.04485       -0.64285
H         -1.78074        2.89691        1.91595
H         -3.88861        3.47687        3.06560
H         -6.02575        3.61653        1.78510
H         -5.99773        3.22964       -0.67588
H         -3.91493        2.67103       -1.81780
H         -3.45133        0.48541        0.79522
H         -5.23754        0.00570        2.39545
H         -6.15502       -2.31302        2.59933
H         -5.26782       -4.10848        1.12335
H         -3.48899       -3.62500       -0.49789
H         -1.13133       -3.71289       -0.19621
H         -0.49325       -5.79078       -1.34285
H         -0.45964       -5.89087       -3.83318
H         -1.07336       -3.86926       -5.14972
H         -1.73471       -1.79923       -4.00838
C         -0.47577       -1.67212        3.83846
C         -0.86474       -0.48143        4.73014
C         -1.66381       -2.63508        3.66344
H          0.33248       -2.21196        4.35251
H         -1.74291        0.04055        4.33162
H         -1.11591       -0.82297        5.74092
H         -0.05375        0.25155        4.79339
H         -1.98881       -3.02260        4.63592
H         -2.52993       -2.13242        3.21529
H         -1.41244       -3.48835        3.02467
Cl         0.86380        0.00874       -2.53472
O          2.60638       -0.05727        1.13390
P          3.93323        0.13102        0.28896
O          4.15616       -1.16104       -0.59872
O          5.08314        0.27092        1.35410
O          3.84099        1.42868       -0.58774
K          3.89108        0.18656       -2.78446
K          3.38139        2.49158        1.89581
K          4.64261       -2.22568        1.80254
Cl         0.43167        2.22143        2.09949
120
TS1-3Ru	Energy: -2505557.4409215
Ru         0.88533       -0.04554       -0.23655
Cl        -0.55995       -0.52811       -2.17548
Cl         1.28919       -2.55097        2.73592
P          2.71341       -1.06770       -1.27702
P          1.33315        1.88034       -1.25608
N          1.82556        0.26148        1.64124
N         -0.72382        0.79511        0.92525
C          3.39325       -0.15667       -2.75831
C          2.29342        0.46451       -3.63235
C          1.72516        1.79157       -3.09418
C         -1.96899        1.00177        0.45722
C         -2.94419        1.65930        1.19863
C         -2.61256        2.13437        2.46423
C         -1.33517        1.89061        2.96188
C         -0.40717        1.19979        2.17990
C          0.91826        0.73160        2.73215
C          2.40503       -2.77713       -1.88646
C          1.20409       -3.42407       -1.56492
C          0.99451       -4.74392       -1.97295
C          1.97081       -5.42245       -2.70167
C          3.17569       -4.78465       -3.01420
C          3.39429       -3.47216       -2.60118
C          4.22863       -1.32745       -0.24165
C          4.08902       -2.15089        0.88740
C          5.15808       -2.34404        1.76235
C          6.39091       -1.73609        1.51465
C          6.54963       -0.93763        0.38014
C          5.47759       -0.73417       -0.49308
C          2.75921        2.90487       -0.65387
C          3.85846        2.27548       -0.05276
C          4.97551        3.00545        0.35748
C          5.01018        4.38786        0.17272
C          3.93079        5.02751       -0.44287
C          2.81918        4.29369       -0.85984
C         -0.10780        3.03424       -1.17271
C         -0.25240        3.91967       -0.09253
C         -1.41413        4.67680        0.05687
C         -2.45243        4.55992       -0.86956
C         -2.32520        3.67152       -1.93838
C         -1.16768        2.90513       -2.08451
H          2.10965       -0.69127        1.94200
H          2.65257        0.84958        1.59415
H          4.05743        0.63484       -2.39458
H          4.00781       -0.84922       -3.34156
H          1.47597       -0.24668       -3.76812
H          2.71000        0.67118       -4.62672
H          2.42818        2.61187       -3.28278
H          0.80429        2.02197       -3.63350
H         -2.17466        0.61306       -0.53126
H         -3.93251        1.79450        0.77622
H         -3.34142        2.67013        3.06630
H         -1.06320        2.21378        3.96010
H          0.68079       -0.19421        3.27897
H          0.43113       -2.91645       -1.00055
H          0.06215       -5.23695       -1.71187
H          1.80209       -6.44859       -3.01835
H          3.94660       -5.31282       -3.56938
H          4.34936       -2.99913       -2.81674
H          3.13696       -2.62373        1.11595
H          5.01029       -2.96647        2.64012
H          7.22398       -1.88647        2.19654
H          7.50923       -0.47272        0.16729
H          5.63373       -0.10812       -1.36493
H          3.86484        1.20233        0.08208
H          5.81076        2.48412        0.81726
H          5.87262        4.96321        0.49777
H          3.95376        6.10233       -0.60199
H          1.99233        4.80838       -1.33931
H          0.54216        4.01702        0.63941
H         -1.50890        5.35211        0.90288
H         -3.35908        5.14729       -0.75101
H         -3.13398        3.55888       -2.65569
H         -1.11856        2.16724       -2.87704
C          1.62562        1.68369        3.72417
C          2.90288        1.02737        4.27727
C          1.90901        3.07636        3.14198
H          0.94052        1.80541        4.57375
H          3.69792        0.98367        3.52245
H          3.29189        1.60657        5.12204
H          2.70922        0.00190        4.60978
H          2.39873        3.71222        3.88831
H          2.57254        3.02647        2.27109
H          0.98348        3.57231        2.83060
O         -1.39569       -2.49843        0.34976
O         -3.48114       -2.57585        1.24893
N         -3.91429       -0.94282       -1.13999
C         -5.18827       -0.99847       -1.00546
C         -2.60208       -2.46768        0.24066
C         -7.34368        0.21031       -0.57334
H         -7.80267       -0.72915       -0.27940
C         -3.04324       -2.79274        2.64800
C         -6.00212        0.23376       -0.98157
C         -3.34798       -2.29961       -1.09277
C         -4.55275       -3.26769       -1.25152
H         -4.63652       -3.56539       -2.30219
H         -4.45549       -4.17303       -0.64800
C         -5.75999       -2.39888       -0.84390
H         -6.65117       -2.56578       -1.45873
H         -6.04097       -2.55972        0.20425
C         -8.09206        1.38851       -0.52553
H         -9.12867        1.35580       -0.20118
C         -5.42868        1.46296       -1.35866
H         -4.39428        1.47599       -1.68633
C         -7.51119        2.60362       -0.89123
H         -8.09459        3.51979       -0.85532
C         -6.17566        2.63558       -1.30973
H         -5.71791        3.57766       -1.60149
C         -2.21694       -4.07691        2.75162
H         -2.74279       -4.90417        2.25982
H         -2.08812       -4.33314        3.80905
H         -1.22518       -3.94748        2.31513
C         -4.38125       -2.92819        3.37666
H         -4.98429       -2.02301        3.24429
H         -4.21061       -3.08088        4.44733
H         -4.94710       -3.78257        2.98909
C         -2.26604       -1.57005        3.13186
H         -1.29539       -1.51551        2.63895
H         -2.08890       -1.65657        4.20976
H         -2.84079       -0.65841        2.94241
H         -2.59042       -2.39517       -1.87182
103
TS1-2Ru	Energy: -2277015.7513754
Ru        -0.30236       -0.10212       -0.26559
P          0.17439        2.11089       -0.82435
P         -2.18849       -0.05338       -1.44304
N         -1.11092        0.27270        1.67143
N         -0.58708       -2.09538        0.47807
C         -0.80236        2.79480       -2.26217
C         -0.99099        1.76929       -3.39159
C         -2.11294        0.74137       -3.14456
C         -0.28822       -3.20473       -0.22235
C         -0.49725       -4.48117        0.28143
C         -1.02598       -4.61511        1.56282
C         -1.30621       -3.46685        2.29829
C         -1.07055       -2.21014        1.73607
C         -1.20153       -0.93766        2.54790
C          1.92925        2.44657       -1.26388
C          2.88596        1.42405       -1.19883
C          4.22040        1.69646       -1.51307
C          4.60665        2.98376       -1.88336
C          3.65996        4.01295       -1.93162
C          2.32898        3.74650       -1.61907
C         -0.12068        3.37876        0.49870
C          0.64730        3.26768        1.67131
C          0.43799        4.13549        2.74329
C         -0.53024        5.13960        2.66128
C         -1.28067        5.27620        1.49271
C         -1.07711        4.40462        0.41872
C         -3.65653        0.82436       -0.71540
C         -3.45763        1.91935        0.13889
C         -4.53638        2.63091        0.66787
C         -5.84174        2.25822        0.34624
C         -6.05633        1.18431       -0.52195
C         -4.97600        0.47780       -1.05297
C         -2.81428       -1.76107       -1.75221
C         -3.62995       -2.39421       -0.80008
C         -3.96472       -3.74111       -0.93042
C         -3.48672       -4.47980       -2.01513
C         -2.66535       -3.86352       -2.96021
C         -2.32195       -2.51696       -2.82674
H         -0.45482        0.91431        2.12507
H         -2.01689        0.73254        1.62573
H         -1.78409        3.11095       -1.89295
H         -0.29177        3.68924       -2.63257
H         -0.05431        1.23951       -3.57729
H         -1.24560        2.30761       -4.31368
H         -3.09529        1.20432       -3.29778
H         -2.01568       -0.06462       -3.87493
H          0.13013       -3.02921       -1.20507
H         -0.24491       -5.34454       -0.32432
H         -1.20594       -5.59684        1.99182
H         -1.68806       -3.54347        3.31003
H         -0.28523       -0.90144        3.15028
H          2.60987        0.41703       -0.90950
H          4.95031        0.89618       -1.45921
H          5.64642        3.19036       -2.12438
H          3.95973        5.02133       -2.20574
H          1.60493        4.55813       -1.63094
H          1.39992        2.48877        1.75768
H          1.03748        4.02028        3.64212
H         -0.69237        5.81538        3.49694
H         -2.02355        6.06555        1.40819
H         -1.67456        4.54134       -0.47611
H         -2.45498        2.24487        0.38333
H         -4.34497        3.47506        1.32500
H         -6.68573        2.80295        0.76021
H         -7.06911        0.89463       -0.78914
H         -5.16412       -0.35310       -1.72560
H         -4.00448       -1.83523        0.04991
H         -4.59447       -4.21311       -0.18100
H         -3.74594       -5.53010       -2.11767
H         -2.27481       -4.43330       -3.79897
H         -1.62667       -2.07546       -3.53137
C         -2.41382       -0.86901        3.50765
C         -2.36678        0.41916        4.34671
C         -3.76521       -1.02889        2.79512
H         -2.30231       -1.70715        4.20765
H         -2.56365        1.31020        3.73780
H         -3.13021        0.38991        5.13175
H         -1.38804        0.54921        4.82193
H         -4.58780       -0.98341        3.51751
H         -3.93780       -0.23439        2.05833
H         -3.82385       -1.99043        2.27509
Cl         0.72816       -0.91803       -2.36103
O          2.49931       -1.77199        0.25167
C          3.72037       -2.50061        0.32705
H          2.39537       -1.20867        1.05566
H          3.70008       -3.18494       -0.52905
C          3.76811       -3.31112        1.60230
C          4.94838       -1.60464        0.19602
Cl         1.88934        0.18377        2.52915
C          3.83134       -4.64194        1.65205
H          3.73105       -2.72398        2.52042
C          5.87915       -1.82476       -0.82578
C          5.17222       -0.55312        1.09808
H          3.85488       -5.18216        2.59525
H          3.87039       -5.24367        0.74539
C          7.01661       -1.02145       -0.94572
H          5.71055       -2.63060       -1.53699
C          6.30764        0.24841        0.98103
H          4.44358       -0.34141        1.87520
C          7.23626        0.01652       -0.03785
H          7.72647       -1.20533       -1.74854
H          6.46089        1.06449        1.68240
H          8.11870        0.64503       -0.12844
120
TS1-2bRu	Energy: -2505559.0695345
Ru         0.73582       -0.22461       -0.51424
Cl        -1.99080       -1.11837        2.07329
Cl         0.12629       -0.26796       -2.89181
P          0.86247       -2.55196       -0.37922
P          2.88374       -0.12967       -1.13129
N          0.85203        0.00917        1.60275
N          0.57052        1.91144       -0.32758
C          2.39634       -3.29970       -1.11978
C          2.69742       -2.70513       -2.50539
C          3.35834       -1.30943       -2.49869
C          0.56757        2.77654       -1.35345
C          0.67626        4.15034       -1.17157
C          0.77210        4.64085        0.12751
C          0.71395        3.74712        1.19543
C          0.59814        2.37974        0.94651
C          0.32213        1.34061        2.01240
C         -0.50866       -3.46899       -1.18866
C         -0.29254       -4.55496       -2.05142
C         -1.36730       -5.19605       -2.66869
C         -2.67066       -4.76304       -2.42688
C         -2.89602       -3.68440       -1.57002
C         -1.82436       -3.02928       -0.96158
C          0.96738       -3.18322        1.35081
C          2.11485       -2.87918        2.10582
C          2.20119       -3.24545        3.44836
C          1.13978       -3.92271        4.05598
C         -0.00128       -4.22574        3.31384
C         -0.09345       -3.85295        1.97127
C          4.13563       -0.42254        0.20100
C          5.10794       -1.43339        0.15486
C          5.96593       -1.65268        1.23547
C          5.88448       -0.85069        2.37372
C          4.94071        0.17792        2.42360
C          4.06990        0.38074        1.35298
C          3.44723        1.47613       -1.87967
C          4.30479        2.37372       -1.22726
C          4.64298        3.59374       -1.81792
C          4.14117        3.93208       -3.07451
C          3.29655        3.04032       -3.73922
C          2.94729        1.82776       -3.14683
H          0.16014       -0.67322        1.96766
H          1.75532       -0.19550        2.02674
H          3.21540       -3.12153       -0.42007
H          2.27726       -4.38581       -1.16389
H          1.76539       -2.63671       -3.07474
H          3.35617       -3.38648       -3.05838
H          4.45205       -1.37524       -2.50233
H          3.07852       -0.79433       -3.41872
H          0.47593        2.32732       -2.33382
H          0.68951        4.80789       -2.03400
H          0.85893        5.70699        0.31474
H          0.72166        4.11344        2.21367
H         -0.76128        1.18438        1.95697
H          0.70873       -4.91216       -2.26351
H         -1.18083       -6.03129       -3.33903
H         -3.50944       -5.25815       -2.90913
H         -3.90384       -3.32837       -1.39921
H         -2.01086       -2.19597       -0.28715
H          2.94535       -2.34499        1.65468
H          3.09699       -3.00219        4.01447
H          1.20111       -4.20523        5.10366
H         -0.83917       -4.73273        3.78335
H         -1.00291       -4.05815        1.41999
H          5.20311       -2.07018       -0.71704
H          6.70050       -2.45143        1.18192
H          6.55369       -1.02006        3.21240
H          4.88066        0.82110        3.29630
H          3.33964        1.18216        1.40226
H          4.72906        2.12944       -0.26082
H          5.30848        4.27445       -1.29358
H          4.40867        4.87995       -3.53385
H          2.89733        3.29073       -4.71857
H          2.24663        1.17126       -3.65289
C          0.62143        1.73147        3.47613
C          0.08727        0.66183        4.44359
C          2.09959        2.02415        3.77031
H          0.04394        2.64865        3.65413
H          0.66678       -0.26659        4.36808
H          0.16437        1.01780        5.47774
H         -0.95201        0.40223        4.22372
H          2.21068        2.43807        4.77892
H          2.68777        1.10101        3.73960
H          2.54049        2.73667        3.06366
O         -4.95986       -1.31579       -1.98522
O         -4.69852       -0.00711       -0.14281
N         -2.45296        1.01499       -0.85440
C         -2.88661        2.22242       -0.88800
C         -4.36277       -0.46674       -1.34832
C         -2.72038        2.61160        1.54756
H         -2.82955        1.53610        1.66616
C         -5.77606       -0.59717        0.66919
C         -2.70273        3.14770        0.24755
C         -3.12781        0.25565       -1.91277
C         -3.56974        1.30814       -2.96131
H         -2.74389        1.46335       -3.66355
H         -4.45537        1.00286       -3.52403
C         -3.77583        2.55444       -2.08178
H         -3.50102        3.49588       -2.57017
H         -4.81492        2.65952       -1.73913
C         -2.61061        3.45353        2.65379
H         -2.63046        3.02746        3.65368
C         -2.61661        4.53728        0.08022
H         -2.62037        4.96177       -0.91989
C         -2.49520        4.83648        2.47829
H         -2.41718        5.49220        3.34201
C         -2.50306        5.37646        1.18921
H         -2.42460        6.45152        1.04823
C         -5.63596        0.16296        1.98941
H         -4.65562       -0.04552        2.42908
H         -6.42022       -0.15097        2.68730
H         -5.72722        1.24171        1.82092
C         -5.51579       -2.09065        0.88338
H         -5.68500       -2.65826       -0.03325
H         -6.19747       -2.46555        1.65568
H         -4.48620       -2.23468        1.22689
C         -7.11941       -0.32059       -0.00970
H         -7.24936        0.75585       -0.17077
H         -7.93608       -0.67249        0.63086
H         -7.17796       -0.83321       -0.97213
H         -2.47311       -0.50801       -2.33295
120
TS1-2aRu	Energy: -2505557.4409215
Ru         0.88533       -0.04554       -0.23655
Cl        -0.55995       -0.52811       -2.17548
Cl         1.28919       -2.55097        2.73592
P          2.71341       -1.06770       -1.27702
P          1.33315        1.88034       -1.25608
N          1.82556        0.26148        1.64124
N         -0.72382        0.79511        0.92525
C          3.39325       -0.15667       -2.75831
C          2.29342        0.46451       -3.63235
C          1.72516        1.79157       -3.09418
C         -1.96899        1.00177        0.45722
C         -2.94419        1.65930        1.19863
C         -2.61256        2.13437        2.46423
C         -1.33517        1.89061        2.96188
C         -0.40717        1.19979        2.17990
C          0.91826        0.73160        2.73215
C          2.40503       -2.77713       -1.88646
C          1.20409       -3.42407       -1.56492
C          0.99451       -4.74392       -1.97295
C          1.97081       -5.42245       -2.70167
C          3.17569       -4.78465       -3.01420
C          3.39429       -3.47216       -2.60118
C          4.22863       -1.32745       -0.24165
C          4.08902       -2.15089        0.88740
C          5.15808       -2.34404        1.76235
C          6.39091       -1.73609        1.51465
C          6.54963       -0.93763        0.38014
C          5.47759       -0.73417       -0.49308
C          2.75921        2.90487       -0.65387
C          3.85846        2.27548       -0.05276
C          4.97551        3.00545        0.35748
C          5.01018        4.38786        0.17272
C          3.93079        5.02751       -0.44287
C          2.81918        4.29369       -0.85984
C         -0.10780        3.03424       -1.17271
C         -0.25240        3.91967       -0.09253
C         -1.41413        4.67680        0.05687
C         -2.45243        4.55992       -0.86956
C         -2.32520        3.67152       -1.93838
C         -1.16768        2.90513       -2.08451
H          2.10965       -0.69127        1.94200
H          2.65257        0.84958        1.59415
H          4.05743        0.63484       -2.39458
H          4.00781       -0.84922       -3.34156
H          1.47597       -0.24668       -3.76812
H          2.71000        0.67118       -4.62672
H          2.42818        2.61187       -3.28278
H          0.80429        2.02197       -3.63350
H         -2.17466        0.61306       -0.53126
H         -3.93251        1.79450        0.77622
H         -3.34142        2.67013        3.06630
H         -1.06320        2.21378        3.96010
H          0.68079       -0.19421        3.27897
H          0.43113       -2.91645       -1.00055
H          0.06215       -5.23695       -1.71187
H          1.80209       -6.44859       -3.01835
H          3.94660       -5.31282       -3.56938
H          4.34936       -2.99913       -2.81674
H          3.13696       -2.62373        1.11595
H          5.01029       -2.96647        2.64012
H          7.22398       -1.88647        2.19654
H          7.50923       -0.47272        0.16729
H          5.63373       -0.10812       -1.36493
H          3.86484        1.20233        0.08208
H          5.81076        2.48412        0.81726
H          5.87262        4.96321        0.49777
H          3.95376        6.10233       -0.60199
H          1.99233        4.80838       -1.33931
H          0.54216        4.01702        0.63941
H         -1.50890        5.35211        0.90288
H         -3.35908        5.14729       -0.75101
H         -3.13398        3.55888       -2.65569
H         -1.11856        2.16724       -2.87704
C          1.62562        1.68369        3.72417
C          2.90288        1.02737        4.27727
C          1.90901        3.07636        3.14198
H          0.94052        1.80541        4.57375
H          3.69792        0.98367        3.52245
H          3.29189        1.60657        5.12204
H          2.70922        0.00190        4.60978
H          2.39873        3.71222        3.88831
H          2.57254        3.02647        2.27109
H          0.98348        3.57231        2.83060
O         -1.39569       -2.49843        0.34976
O         -3.48114       -2.57585        1.24893
N         -3.91429       -0.94282       -1.13999
C         -5.18827       -0.99847       -1.00546
C         -2.60208       -2.46768        0.24066
C         -7.34368        0.21031       -0.57334
H         -7.80267       -0.72915       -0.27940
C         -3.04324       -2.79274        2.64800
C         -6.00212        0.23376       -0.98157
C         -3.34798       -2.29961       -1.09277
C         -4.55275       -3.26769       -1.25152
H         -4.63652       -3.56539       -2.30219
H         -4.45549       -4.17303       -0.64800
C         -5.75999       -2.39888       -0.84390
H         -6.65117       -2.56578       -1.45873
H         -6.04097       -2.55972        0.20425
C         -8.09206        1.38851       -0.52553
H         -9.12867        1.35580       -0.20118
C         -5.42868        1.46296       -1.35866
H         -4.39428        1.47599       -1.68633
C         -7.51119        2.60362       -0.89123
H         -8.09459        3.51979       -0.85532
C         -6.17566        2.63558       -1.30973
H         -5.71791        3.57766       -1.60149
C         -2.21694       -4.07691        2.75162
H         -2.74279       -4.90417        2.25982
H         -2.08812       -4.33314        3.80905
H         -1.22518       -3.94748        2.31513
C         -4.38125       -2.92819        3.37666
H         -4.98429       -2.02301        3.24429
H         -4.21061       -3.08088        4.44733
H         -4.94710       -3.78257        2.98909
C         -2.26604       -1.57005        3.13186
H         -1.29539       -1.51551        2.63895
H         -2.08890       -1.65657        4.20976
H         -2.84079       -0.65841        2.94241
H         -2.59042       -2.39517       -1.87182
91
TS1-1Ru	Energy: -2467377.4354308
Ru        -0.52860       -0.20604       -0.67293
P          1.15600       -1.33639        0.66793
P         -1.05568        1.16811        1.10609
N         -2.11962       -1.53960       -0.28494
N         -2.25143        0.68283       -1.79686
C          1.71204       -0.67044        2.32610
C          1.29483        0.77281        2.64885
C         -0.21501        1.00677        2.76838
C         -2.32311        1.92424       -2.30580
C         -3.50106        2.46231       -2.81870
C         -4.65126        1.67889       -2.81432
C         -4.57209        0.37818       -2.31972
C         -3.35841       -0.09846       -1.82252
C         -3.13344       -1.53042       -1.38338
C          2.45831       -2.55076        0.11206
C          2.33559       -3.23221       -1.11231
C          3.31059       -4.13828       -1.54293
C          4.43394       -4.38989       -0.75406
C          4.56062       -3.72859        0.46804
C          3.58919       -2.82272        0.89761
C          0.01029       -2.76777        1.40042
C         -0.20120       -3.98279        0.71565
C         -1.15010       -4.92155        1.13482
C         -1.94344       -4.67935        2.25815
C         -1.75930       -3.48660        2.95868
C         -0.79910       -2.56344        2.53379
C         -2.85115        1.05076        1.59879
C         -3.29828        0.18205        2.60780
C         -4.65084        0.11595        2.95504
C         -5.58678        0.90693        2.29007
C         -5.16205        1.74996        1.25947
C         -3.81263        1.81774        0.91642
C         -0.91245        3.01384        0.91129
C         -0.19237        3.55578       -0.15577
C         -0.07648        4.94243       -0.30224
C         -0.66271        5.80263        0.62598
C         -1.37566        5.26846        1.70451
C         -1.50264        3.88723        1.84278
H         -1.70853       -2.47260       -0.22813
H         -2.57065       -1.37401        0.61542
H          1.41162       -1.34778        3.13184
H          2.80290       -0.66930        2.25699
H          1.74670        1.45174        1.91681
H          1.73784        1.02762        3.62754
H         -0.68010        0.20112        3.34000
H         -0.42094        1.93315        3.31448
H         -1.39351        2.47441       -2.31700
H         -3.49995        3.47361       -3.21235
H         -5.59250        2.06365       -3.19724
H         -5.44780       -0.25914       -2.31954
H         -2.61251       -1.99620       -2.22726
H          1.46826       -3.05457       -1.73771
H          3.17509       -4.65647       -2.49055
H          5.19475       -5.09412       -1.08216
H          5.43173       -3.90441        1.09438
H          3.75283       -2.30325        1.82949
H          0.38713       -4.21479       -0.16396
H         -1.26973       -5.84564        0.57360
H         -2.68314       -5.40639        2.58304
H         -2.35418       -3.27615        3.84569
H         -0.67784       -1.66170        3.12121
H         -2.59772       -0.45304        3.13714
H         -4.96769       -0.55797        3.74671
H         -6.63767        0.85879        2.56208
H         -5.88172        2.35962        0.71942
H         -3.50280        2.48856        0.12228
H          0.25757        2.89076       -0.88718
H          0.45401        5.34983       -1.16128
H         -0.57684        6.88006        0.50882
H         -1.84206        5.92886        2.43122
H         -2.08144        3.48898        2.67195
C         -4.38693       -2.37986       -1.08059
C         -4.02186       -3.86770       -0.96053
C         -5.17036       -1.90806        0.15045
H         -5.03342       -2.28166       -1.96338
H         -3.41610       -4.06208       -0.06972
H         -4.92995       -4.47595       -0.87851
H         -3.45743       -4.21415       -1.83418
H         -6.11779       -2.45288        0.23305
H         -4.61107       -2.09642        1.07376
H         -5.39195       -0.83814        0.11568
Cl        -0.19134       -1.67520       -2.70304
Cl         0.88689        1.70369       -2.81520
O          2.40888        0.08496       -0.13766
P          3.83818        0.78640        0.18553
K          4.95380        1.81309        2.88056
O          4.52989        0.96418       -1.19797
O          4.62032       -0.06077        1.22553
O          3.52969        2.21232        0.80764
K          3.18064        3.23163       -1.52929
K          3.01146       -0.57043       -2.72276
103
TS1-1eRu	Energy: -2276990.9336959
Ru        -1.44310        0.20125       -0.92207
P         -2.02117       -1.58053        0.40239
P          2.47813       -1.57835        0.50734
N         -2.14695        1.65915        0.45240
N         -1.01377        2.05098       -1.93252
C         -0.64362       -2.41391        1.33407
C          0.23911       -3.28464        0.41348
C          1.71672       -3.26443        0.84017
C         -0.21674        2.17725       -3.00791
C          0.06640        3.41226       -3.58420
C         -0.48950        4.55759       -3.01941
C         -1.32677        4.42453       -1.91112
C         -1.58487        3.15699       -1.38909
C         -2.57535        2.88794       -0.26786
C         -2.92117       -3.01958       -0.30203
C         -2.94585       -3.20986       -1.68989
C         -3.57695       -4.33507       -2.22631
C         -4.18758       -5.26891       -1.38793
C         -4.16879       -5.08093       -0.00239
C         -3.53740       -3.96140        0.53774
C         -3.14102       -0.99681        1.74949
C         -4.49584       -0.76212        1.45259
C         -5.32588       -0.13352        2.38164
C         -4.81835        0.27585        3.61877
C         -3.47346        0.05265        3.92101
C         -2.63961       -0.57686        2.99201
C          3.80449       -1.50367        1.79184
C          3.39945       -1.44639        3.13843
C          4.32949       -1.27174        4.16256
C          5.68750       -1.13707        3.85936
C          6.10171       -1.18409        2.52730
C          5.16997       -1.36519        1.50158
C          3.39989       -1.77776       -1.06553
C          3.32364       -0.73066       -1.99434
C          4.03056       -0.79855       -3.19575
C          4.81290       -1.91653       -3.48606
C          4.89498       -2.96761       -2.56737
C          4.19500       -2.89693       -1.36322
H         -2.92267        1.31829        1.01827
H         -1.35479        1.83339        1.07716
H         -0.05316       -1.60480        1.77978
H         -1.05687       -3.00570        2.15986
H          0.16574       -2.94649       -0.62543
H         -0.13831       -4.31350        0.42904
H          1.81297       -3.46586        1.91414
H          2.28246       -4.04114        0.31487
H          0.19153        1.24659       -3.38853
H          0.71042        3.46347       -4.45623
H         -0.28423        5.54009       -3.43460
H         -1.78175        5.30015       -1.46334
H         -3.50137        2.59137       -0.77583
H         -2.47641       -2.47998       -2.33931
H         -3.59410       -4.47511       -3.30376
H         -4.68096       -6.14067       -1.81047
H         -4.64691       -5.80348        0.65422
H         -3.53368       -3.81324        1.61516
H         -4.88498       -1.04763        0.48027
H         -6.36955        0.04305        2.13533
H         -5.46577        0.76839        4.33933
H         -3.06919        0.36878        4.87928
H         -1.59219       -0.72364        3.23829
H          2.34314       -1.53023        3.38894
H          3.99444       -1.23428        5.19601
H          6.41391       -0.99453        4.65480
H          7.15550       -1.07938        2.28139
H          5.50704       -1.38867        0.47051
H          2.70482        0.13276       -1.78076
H          3.96098        0.02168       -3.90484
H          5.35742       -1.97299       -4.42513
H          5.50490       -3.83967       -2.78867
H          4.28224       -3.71080       -0.64792
C         -2.91276        4.07104        0.66867
C         -4.06445        3.69192        1.61561
C         -1.70717        4.59051        1.46335
H         -3.28066        4.88141        0.02411
H         -3.75591        2.93495        2.34665
H         -4.40018        4.56967        2.17873
H         -4.92335        3.29234        1.06400
H         -1.98450        5.47540        2.04700
H         -1.34306        3.83688        2.17048
H         -0.87377        4.86649        0.80848
Cl        -0.10330       -1.09955       -2.47665
O          0.70302        1.08107        1.27854
C          1.88370        1.76791        1.73738
H          1.04251        0.25119        0.86215
H          2.41608        1.12918        2.45572
C          1.44035        3.02532        2.43333
C          2.81753        2.08829        0.57960
Cl        -3.61567        0.19890       -1.90334
C          1.59642        3.25603        3.73669
H          0.99221        3.77831        1.78881
C          4.18987        1.83825        0.67915
C          2.30833        2.64524       -0.60148
H          1.27959        4.18909        4.19512
H          2.05603        2.52000        4.39339
C          5.04051        2.12296       -0.39108
H          4.59095        1.39675        1.58685
C          3.15864        2.93877       -1.66729
H          1.24235        2.82664       -0.68783
C          4.52754        2.67323       -1.56695
H          6.10143        1.90264       -0.30853
H          2.74715        3.36268       -2.57870
H          5.18813        2.88768       -2.40271
103
TS1-1dRu	Energy: -2276994.8650490
Ru         1.25609       -0.88566       -0.77679
P         -2.47920       -0.96377        0.99176
P          1.09583       -0.47566        1.48167
N          1.92487        1.09089       -1.22605
N          3.25230       -1.18152       -0.71958
C         -2.03594       -1.57076        2.70626
C         -0.79989       -2.48480        2.63624
C          0.57654       -1.79986        2.70267
C          3.84001       -2.32806       -0.32048
C          5.21952       -2.49252       -0.31770
C          6.02655       -1.43442       -0.72470
C          5.41634       -0.26033       -1.16492
C          4.02783       -0.15675       -1.17796
C          3.28107        0.99305       -1.83441
C         -3.26208       -2.46493        0.26371
C         -2.73861       -2.94321       -0.94665
C         -3.28121       -4.07974       -1.55351
C         -4.35051       -4.74773       -0.95725
C         -4.87913       -4.28143        0.25183
C         -4.33695       -3.14929        0.85801
C         -3.92227        0.13539        1.34065
C         -5.14096        0.04238        0.64555
C         -6.13629        1.00932        0.81061
C         -5.93358        2.09197        1.66899
C         -4.72728        2.19498        2.36721
C         -3.73451        1.23032        2.20357
C          0.17225        1.04805        2.00288
C         -0.39320        1.88120        1.02785
C         -0.97411        3.10324        1.37738
C         -1.01186        3.49906        2.71487
C         -0.47744        2.66438        3.70192
C          0.11655        1.45205        3.34753
C          2.76293       -0.06070        2.20594
C          3.20241        1.26998        2.29874
C          4.49313        1.57503        2.73450
C          5.37881        0.55325        3.07890
C          4.95866       -0.77484        2.98856
C          3.66683       -1.07733        2.55718
H          1.25888        1.47226       -1.89811
H          1.93418        1.72091       -0.42466
H         -1.85002       -0.70019        3.34515
H         -2.88560       -2.11276        3.13625
H         -0.83867       -3.10607        1.73755
H         -0.82943       -3.17570        3.49020
H          0.73777       -1.37175        3.70013
H          1.32601       -2.58502        2.56401
H          3.15543       -3.11142       -0.01820
H          5.64047       -3.43765        0.00900
H          7.10899       -1.52017       -0.71622
H          6.01896        0.56912       -1.51571
H          3.08979        0.64045       -2.85507
H         -1.88771       -2.44655       -1.39960
H         -2.85505       -4.44230       -2.48463
H         -4.77135       -5.63281       -1.42775
H         -5.71171       -4.80116        0.71957
H         -4.76242       -2.78387        1.78968
H         -5.31540       -0.78793       -0.03166
H         -7.07072        0.91538        0.26283
H         -6.70668        2.84563        1.79358
H         -4.55180        3.03430        3.03569
H         -2.79777        1.34586        2.73878
H         -0.41150        1.55994       -0.00577
H         -1.41091        3.72493        0.60351
H         -1.46727        4.44649        2.99096
H         -0.51302        2.96170        4.74680
H          0.56334        0.83449        4.12153
H          2.52701        2.08267        2.05051
H          4.80337        2.61449        2.80356
H          6.38392        0.78882        3.41805
H          5.63799       -1.58158        3.25101
H          3.37254       -2.11884        2.48666
C          4.01547        2.34888       -1.93000
C          3.18771        3.33941       -2.76620
C          4.38257        2.95343       -0.56779
H          4.94514        2.15972       -2.48347
H          2.26218        3.62376       -2.24950
H          3.75495        4.25919       -2.94462
H          2.91540        2.91400       -3.73936
H          4.97401        3.86584       -0.70307
H          3.48672        3.23402        0.00032
H          4.95546        2.25727        0.05056
Cl         0.64405       -3.22911       -0.45124
O         -0.75608        0.23580       -1.96847
C         -2.13853        0.60241       -2.13969
H         -0.43826       -0.31946       -2.71838
H         -2.72271        0.09348       -1.36840
C         -2.63110        0.17324       -3.49766
C         -2.27679        2.10526       -1.95348
Cl         1.38427       -1.28587       -3.26704
C         -3.58385       -0.74093       -3.68320
H         -2.15391        0.66367       -4.34663
C         -1.31890        2.98120       -2.48196
C         -3.38116        2.63615       -1.27840
H         -3.91167       -1.02721       -4.67880
H         -4.05905       -1.24598       -2.84579
C         -1.45903        4.36186       -2.33361
H         -0.46451        2.57349       -3.01554
C         -3.52716        4.01724       -1.13383
H         -4.12273        1.96942       -0.85150
C         -2.56656        4.88531       -1.65860
H         -0.70805        5.02942       -2.74902
H         -4.38589        4.40810       -0.59473
H         -2.67657        5.96025       -1.54156
103
TS1-1cRu	Energy: -2276996.3411960
Ru        -0.96675        0.87277       -0.45312
P          0.68027        2.17976        0.54741
P         -1.70326        0.19000        1.58463
N         -0.74833       -2.65766       -0.59955
N         -2.60072       -0.34145       -1.49631
C          0.52744        2.31106        2.40026
C         -0.89999        2.69760        2.82621
C         -1.90097        1.52478        2.89093
C         -3.83824        0.19165       -1.53032
C         -4.96662       -0.49144       -1.96857
C         -4.82357       -1.80619       -2.39112
C         -3.54587       -2.35496       -2.39378
C         -2.44579       -1.60721       -1.96335
C         -1.04302       -2.19663       -1.96443
C          0.73401        3.95346        0.00663
C          0.18473        4.33303       -1.22636
C          0.29736        5.65120       -1.67259
C          0.95213        6.60751       -0.89602
C          1.51098        6.23668        0.32895
C          1.40940        4.91809        0.77156
C          2.48331        1.79044        0.34921
C          3.12917        2.19916       -0.83140
C          4.51487        2.09990       -0.95227
C          5.28071        1.58470        0.09868
C          4.64400        1.13868        1.25734
C          3.25423        1.23095        1.37884
C         -0.61410       -1.00783        2.48225
C          0.68457       -1.27145        2.02482
C          1.54522       -2.08740        2.76370
C          1.10898       -2.66765        3.95572
C         -0.19115       -2.43012        4.40958
C         -1.04402       -1.60082        3.68059
C         -3.35782       -0.62248        1.60887
C         -3.46065       -2.01306        1.44845
C         -4.71147       -2.62459        1.36444
C         -5.87692       -1.85823        1.43610
C         -5.78365       -0.47263        1.57592
C         -4.53374        0.14316        1.65117
H          0.25632       -2.63974       -0.44599
H         -1.08368       -3.60845       -0.45269
H          0.80280        1.34502        2.83323
H          1.25603        3.03789        2.76832
H         -1.28719        3.46252        2.14772
H         -0.85710        3.15456        3.82264
H         -1.83650        1.01836        3.86028
H         -2.91089        1.92841        2.80197
H         -3.91811        1.20850       -1.17253
H         -5.93017        0.00660       -1.95119
H         -5.67858       -2.39089       -2.71937
H         -3.39543       -3.36901       -2.74321
H         -0.36553       -1.36335       -2.15143
H         -0.32689        3.60162       -1.83748
H         -0.13603        5.92707       -2.63009
H          1.03216        7.63432       -1.24360
H          2.03203        6.97059        0.93838
H          1.88037        4.64870        1.71185
H          2.54510        2.61460       -1.64544
H          4.99757        2.43891       -1.86494
H          6.36207        1.52406        0.00973
H          5.22454        0.72036        2.07517
H          2.78738        0.87333        2.28976
H          1.03241       -0.85908        1.08298
H          2.54936       -2.27383        2.39976
H          1.77852       -3.30796        4.52413
H         -0.54120       -2.88631        5.33209
H         -2.05421       -1.42359        4.04074
H         -2.55672       -2.60680        1.36975
H         -4.77501       -3.70261        1.23981
H         -6.85068       -2.33707        1.37453
H         -6.68416        0.13469        1.61575
H         -4.48039        1.22541        1.70783
C         -0.79683       -3.21302       -3.11333
C         -0.94678       -2.52060       -4.47858
C          0.59023       -3.85580       -2.99662
H         -1.53356       -4.02792       -3.04311
H         -0.22718       -1.69769       -4.56588
H         -0.76201       -3.22662       -5.29663
H         -1.94609       -2.09639       -4.61731
H          0.79059       -4.49877       -3.86132
H          1.36539       -3.08630       -2.94679
H          0.67151       -4.47750       -2.09881
Cl         0.23434        1.06247       -2.63608
O          1.93511       -1.31090       -1.14034
C          3.36508       -1.43297       -1.09147
H          3.80020       -0.49160       -0.74928
C          3.92040       -1.75999       -2.45811
C          3.71084       -2.51903       -0.09000
Cl        -2.46522        2.74527       -0.22959
C          4.76148       -0.97111       -3.12720
H          3.58932       -2.70652       -2.88324
C          4.81046       -2.36333        0.76214
C          2.96025       -3.69841       -0.01213
H          5.13803       -1.23823       -4.11098
H          5.10041       -0.02560       -2.71106
C          5.14046       -3.35445        1.68891
H          5.40192       -1.45482        0.70342
C          3.28604       -4.69027        0.91328
H          2.11022       -3.82837       -0.66979
C          4.37496       -4.52027        1.77147
H          5.99167       -3.21322        2.35004
H          2.68476       -5.59401        0.96875
H          4.62592       -5.28948        2.49695
H          1.69918       -0.55349       -1.71661
103
TS1-1bRu	Energy: -2277009.0596458
Ru        -0.13377       -0.01260        0.12237
P          0.20501        2.17601       -0.67487
P         -1.71422       -0.38016       -1.53609
N         -1.54567        0.39817        1.59113
N         -0.45043       -1.93939        0.92647
C         -0.54052        2.54027       -2.34994
C         -0.30696        1.37340       -3.32998
C         -1.36174        0.25394       -3.26131
C         -0.01453       -3.07106        0.34807
C         -0.28370       -4.32198        0.89345
C         -1.02545       -4.39661        2.06746
C         -1.47795       -3.21698        2.66119
C         -1.17788       -1.99414        2.06546
C         -1.55166       -0.65155        2.66741
C          1.94162        2.71332       -0.93980
C          2.97208        1.76563       -0.96492
C          4.27840        2.16876       -1.25954
C          4.56181        3.51071       -1.51084
C          3.53750        4.46281       -1.46770
C          2.23221        4.06606       -1.18620
C         -0.49280        3.51296        0.40479
C         -0.13506        3.51904        1.76650
C         -0.68912        4.45413        2.64216
C         -1.60236        5.40440        2.17730
C         -1.94690        5.42176        0.82525
C         -1.39511        4.48613       -0.05491
C         -3.36478        0.46251       -1.23408
C         -3.44199        1.66602       -0.51535
C         -4.65780        2.32852       -0.32468
C         -5.83119        1.79887       -0.85965
C         -5.77186        0.61365       -1.59821
C         -4.55566       -0.04397       -1.78549
C         -2.27138       -2.13275       -1.70672
C         -3.13004       -2.64705       -0.71830
C         -3.48854       -3.99225       -0.70823
C         -2.99366       -4.85272       -1.69214
C         -2.14202       -4.35321       -2.67715
C         -1.77575       -3.00403       -2.68536
H         -1.30080        1.29326        2.01851
H         -2.48604        0.50300        1.21103
H         -1.61373        2.73072       -2.24394
H         -0.07783        3.45922       -2.72462
H          0.68086        0.92679       -3.17832
H         -0.31634        1.76624       -4.35419
H         -2.31801        0.59343       -3.67690
H         -1.00069       -0.58821       -3.85262
H          0.54627       -2.94376       -0.57053
H          0.08700       -5.21030        0.39528
H         -1.25429       -5.35698        2.52035
H         -2.05657       -3.25055        3.57752
H         -0.71725       -0.37656        3.32085
H          2.77568        0.72314       -0.73747
H          5.06994        1.42672       -1.27065
H          5.58014        3.81952       -1.73308
H          3.75641        5.51165       -1.65147
H          1.44040        4.81070       -1.14791
H          0.57965        2.78644        2.13239
H         -0.39944        4.44163        3.68975
H         -2.03389        6.13067        2.86089
H         -2.64331        6.16635        0.44813
H         -1.68143        4.52423       -1.10031
H         -2.54670        2.11932       -0.11121
H         -4.67237        3.25980        0.23567
H         -6.78092        2.30571       -0.71240
H         -6.67707        0.19774       -2.03278
H         -4.53651       -0.96417       -2.36014
H         -3.52741       -1.98942        0.04728
H         -4.14819       -4.36816        0.06958
H         -3.26865       -5.90422       -1.68742
H         -1.74456       -5.01446       -3.44228
H         -1.06193       -2.65410       -3.42005
C         -2.86083       -0.60738        3.48977
C         -3.05870        0.78443        4.11413
C         -4.10391       -1.03666        2.69364
H         -2.72575       -1.31611        4.31745
H         -3.29012        1.54013        3.35315
H         -3.89608        0.77118        4.81968
H         -2.16354        1.11288        4.65521
H         -4.99130       -1.01581        3.33546
H         -4.30571       -0.36282        1.85044
H         -3.99748       -2.05070        2.29686
Cl         1.43866        0.44750        2.03713
O          2.53600       -1.39274       -0.24300
C          3.55556       -2.27245        0.22709
H          3.66448       -3.11999       -0.46602
C          3.13151       -2.79363        1.57904
C          4.89078       -1.54664        0.32526
Cl         1.29134       -1.66062       -2.85989
C          3.13406       -4.08056        1.92690
H          2.80728       -2.01980        2.27230
C          6.04456       -2.07361       -0.26296
C          4.97402       -0.33350        1.02359
H          2.82888       -4.40644        2.91821
H          3.44776       -4.86039        1.23431
C          7.26662       -1.40372       -0.15977
H          5.98588       -3.01098       -0.81241
C          6.19375        0.33432        1.13018
H          4.07285        0.08947        1.45739
C          7.34444       -0.19759        0.53928
H          8.15404       -1.82129       -0.62916
H          6.24302        1.27900        1.66613
H          8.29343        0.32691        0.61953
H          2.36412       -1.54597       -1.20755
103
TS1-1aRu	Energy: -2277009.9196475
Ru        -0.35141        0.32722       -0.12050
P         -2.28688        1.13366       -0.89520
P         -0.28109       -1.30971       -1.71745
N         -1.28792       -0.86809        1.44562
N          1.31187       -1.50789        1.50962
C         -2.84581        0.51506       -2.56506
C         -1.67622        0.46797       -3.56346
C         -0.75875       -0.76520       -3.44486
C          2.62099       -1.78869        1.42227
C          3.49929       -1.70100        2.49669
C          2.99650       -1.27212        3.72359
C          1.64164       -0.97513        3.82574
C          0.82559       -1.11894        2.69773
C         -0.66202       -0.84295        2.79640
C         -2.51792        2.95505       -1.11060
C         -1.45276        3.85914       -1.02534
C         -1.67718        5.22344       -1.23089
C         -2.95744        5.69750       -1.51415
C         -4.02748        4.80108       -1.59370
C         -3.80813        3.43984       -1.39401
C         -3.69650        0.70119        0.22189
C         -3.97605        1.53781        1.31718
C         -4.96104        1.18801        2.24135
C         -5.67368       -0.00529        2.09545
C         -5.38198       -0.85804        1.02918
C         -4.39565       -0.51120        0.10193
C         -1.34936       -2.78078       -1.36004
C         -0.95436       -3.62202       -0.30162
C         -1.74214       -4.70878        0.07980
C         -2.94585       -4.97312       -0.57943
C         -3.34416       -4.15266       -1.63509
C         -2.54948       -3.07029       -2.02499
C          1.32700       -2.14473       -2.09215
C          1.35137       -3.41787       -2.68655
C          2.56315       -4.01908       -3.02691
C          3.76721       -3.35589       -2.77791
C          3.75174       -2.08768       -2.19571
C          2.53921       -1.48010       -1.85759
H         -2.25072       -0.55565        1.55544
H         -1.34294       -1.83232        1.11844
H         -3.30605       -0.46931       -2.45347
H         -3.62615        1.19553       -2.91874
H         -1.06435        1.36772       -3.44623
H         -2.08009        0.49087       -4.58350
H         -1.17819       -1.63101       -3.97129
H          0.19557       -0.53592       -3.92707
H          2.97581       -2.08505        0.44248
H          4.55119       -1.92949        2.35958
H          3.64990       -1.15907        4.58456
H          1.21906       -0.62015        4.76084
H         -0.78165        0.18363        3.15174
H         -0.45889        3.50036       -0.79791
H         -0.84147        5.91428       -1.16120
H         -3.12573        6.76024       -1.66877
H         -5.03059        5.16132       -1.80676
H         -4.65168        2.75529       -1.44045
H         -3.41099        2.45552        1.44615
H         -5.16821        1.84798        3.07928
H         -6.44011       -0.27557        2.81664
H         -5.91784       -1.79680        0.91612
H         -4.16635       -1.20452       -0.70092
H         -0.01705       -3.42423        0.21317
H         -1.41282       -5.35033        0.89249
H         -3.56023       -5.81766       -0.28003
H         -4.26914       -4.35844       -2.16762
H         -2.87114       -2.46584       -2.86646
H          0.42350       -3.94843       -2.87906
H          2.56535       -5.00574       -3.48316
H          4.71237       -3.82663       -3.03608
H          4.67980       -1.56534       -1.98509
H          2.53741       -0.49525       -1.40531
C         -1.37457       -1.78521        3.80892
C         -2.84437       -1.38704        4.00551
C         -1.24969       -3.27261        3.45078
H         -0.85876       -1.62790        4.76563
H         -3.44675       -1.60244        3.11541
H         -3.28646       -1.94765        4.83712
H         -2.94657       -0.31763        4.22255
H         -1.65922       -3.89458        4.25475
H         -1.80918       -3.51219        2.53983
H         -0.20532       -3.56418        3.29429
Cl        -0.29851        2.14203        1.60253
O          2.70389        1.18189        1.42528
C          3.76648        2.12892        1.43736
H          4.13616        2.26889        2.46774
C          3.30566        3.46578        0.90521
C          4.89945        1.55651        0.60021
Cl         1.04432        1.64616       -1.65996
C          3.47417        4.62278        1.54495
H          2.79136        3.42205       -0.05378
C          4.71221        1.32084       -0.76978
C          6.13850        1.25942        1.17444
H          3.12417        5.56328        1.12776
H          3.96914        4.67409        2.51343
C          5.75566        0.81906       -1.54737
H          3.74657        1.53431       -1.21811
C          7.18087        0.74041        0.40045
H          6.28916        1.43512        2.23763
C          6.99330        0.52268       -0.96507
H          5.60282        0.66049       -2.61230
H          8.13765        0.51168        0.86365
H          7.80421        0.12925       -1.57303
H          1.85357        1.65187        1.55021
6
MeCN	Energy:  -83337.0294100
C         -0.00000        0.00000        0.28086
N         -0.00000        0.00000        1.44102
C         -0.00000        0.00000       -1.18143
H         -1.02692        0.00000       -1.56123
H          0.51346        0.88933       -1.56123
H          0.51346       -0.88933       -1.56123
8
K3PO4	Energy: -456616.2781826
K          1.59816       -2.31019       -0.00295
P         -0.02784       -0.00630        0.00409
O         -0.93983        1.28593        0.00803
O          0.92400        0.00531        1.26484
O          0.92228        0.01498       -1.25875
O         -0.90026       -1.32408       -0.00130
K         -3.06696       -0.05147       -0.00278
K          1.48817        2.37415       -0.00290
90
IN9-2Cu	Energy: -1971674.9010657
Cu        -0.04490       -0.17089        0.11106
Fe        -3.83249       -0.07483       -0.50302
P         -0.93090        1.81647        0.06842
C         -2.55094        1.54821       -0.72789
C         -2.65936        0.76896       -1.94945
C         -4.02525        0.79265       -2.37730
H         -4.41418        0.28370       -3.24798
C         -4.76786        1.54156       -1.42543
H         -5.83794        1.69985       -1.43901
C         -3.86982        2.00524       -0.41804
H         -4.14810        2.57897        0.45371
C         -4.65642       -1.95892       -0.69413
H         -5.09663       -2.32827       -1.61117
C         -5.33701       -1.22754        0.32575
H         -6.38245       -0.94831        0.31795
C         -4.38134       -0.88246        1.32955
H         -4.59234       -0.30178        2.21906
C         -3.10946       -1.40370        0.93876
H         -2.17634       -1.35852        1.49160
C         -3.28231       -2.06187       -0.31553
H         -2.48812       -2.49911       -0.90709
O         -1.76157       -0.28672       -3.90372
C         -1.57835        0.03193       -2.60094
N         -0.48182       -0.35027       -2.04583
C          0.29808       -1.10503       -3.05047
C         -0.49950       -0.85028       -4.35992
H         -0.71696       -1.74927       -4.93798
H         -0.01995       -0.10583       -5.00145
C         -0.04385        2.91890       -1.10130
C         -0.68306        3.68315       -2.08669
H         -1.76603        3.66910       -2.17552
C          0.07675        4.45608       -2.96739
H         -0.42071        5.04537       -3.73299
C          1.47065        4.47127       -2.86621
H          2.05717        5.06952       -3.55812
C          2.11154        3.71592       -1.88034
H          3.19412        3.71113       -1.80183
C          1.35651        2.93989       -1.00118
H          1.85802        2.34456       -0.24252
C         -1.16957        2.87791        1.54621
C         -0.29978        2.62697        2.62286
H          0.40370        1.79498        2.56307
C         -0.32374        3.45219        3.75347
H          0.37592        3.27331        4.56729
C         -1.22210        4.52033        3.82404
H         -1.24062        5.16172        4.70077
C         -2.07521        4.78377        2.74769
H         -2.75442        5.63070        2.78776
C         -2.03719        3.97954        1.60743
H         -2.66337        4.23063        0.75714
H          1.29689       -0.66260       -3.11101
C          0.43091       -2.56522       -2.64980
C          1.64443       -3.05237       -2.15507
C         -0.65865       -3.44174       -2.76217
C          1.78486       -4.40046       -1.81417
H          2.48773       -2.38061       -2.02545
C         -0.52662       -4.79038       -2.42234
H         -1.61094       -3.07458       -3.13872
C          0.70352       -5.27706       -1.95718
H          2.74144       -4.76369       -1.44859
H         -1.36883       -5.46583       -2.54998
H          0.82287       -6.33517       -1.73515
O          0.73321       -1.70968        0.84232
P          0.78803       -1.78942        2.45268
O         -0.65158       -2.16482        2.92499
O          1.21323       -0.37281        3.01513
O          1.84010       -2.87573        2.77645
K         -1.24647        0.02066        4.07623
K          3.76701       -1.27673        3.52557
K         -0.23257       -4.20822        1.12710
H          2.35331       -0.08040       -0.43578
C          3.33177       -0.02214        0.06531
O          3.14360        0.52873        1.37421
C          3.83624       -1.45193        0.18108
C          4.21073        0.89887       -0.75802
H          2.28620        0.21109        1.78225
C          5.03931       -1.90295       -0.18824
H          3.10810       -2.11834        0.64419
C          4.28316        0.71706       -2.14651
C          4.93734        1.94211       -0.17695
H          5.31825       -2.94446       -0.04146
H          5.77529       -1.26365       -0.66918
C          5.06769        1.55355       -2.93864
H          3.71849       -0.09109       -2.60784
C          5.72648        2.78327       -0.96825
H          4.86392        2.10162        0.89287
C          5.79566        2.59216       -2.34947
H          5.10903        1.40017       -4.01368
H          6.28495        3.59122       -0.50284
H          6.40798        3.24686       -2.96328
148
IN9-1'Ru	Energy: -3228543.3060633
Ru         1.84729       -0.37267        0.06918
P          2.82854        1.60930        0.72300
P          3.89059       -1.54278        0.28684
N          1.89006       -0.04353       -2.04135
N          0.82621       -2.10748       -0.66463
C          4.46365        1.40852        1.62273
C          4.49157        0.16734        2.54087
C          4.90953       -1.12541        1.81974
C          0.41578       -3.13128        0.11232
C         -0.28153       -4.22445       -0.39225
C         -0.56900       -4.26816       -1.75690
C         -0.12721       -3.22072       -2.56000
C          0.58264       -2.15444       -1.99621
C          1.04449       -0.98757       -2.83578
C          1.93984        2.72534        1.90877
C          1.57395        2.20425        3.16041
C          0.96779        3.01989        4.11792
C          0.70072        4.36242        3.83704
C          1.04787        4.88342        2.59016
C          1.66484        4.07451        1.63342
C          3.25049        2.76866       -0.65330
C          2.22425        3.08323       -1.55768
C          2.46502        3.87521       -2.67973
C          3.74478        4.38590       -2.90690
C          4.77168        4.10580       -2.00163
C          4.52830        3.30584       -0.88171
C          5.18891       -1.37520       -1.02665
C          5.24483       -0.16240       -1.73402
C          6.21098        0.05754       -2.71789
C          7.14172       -0.93891       -3.01495
C          7.11297       -2.14251       -2.30497
C          6.15248       -2.35585       -1.31445
C          3.61127       -3.35755        0.45265
C          3.60978       -4.21586       -0.65950
C          3.20422       -5.54555       -0.53600
C          2.78043       -6.04056        0.69920
C          2.74664       -5.18799        1.80470
C          3.14831       -3.85712        1.68263
H          1.53243        0.88685       -2.28162
H          2.84580       -0.08034       -2.38772
H          5.25668        1.31456        0.87106
H          4.65999        2.32329        2.19164
H          3.51712        0.00633        3.00661
H          5.21431        0.34438        3.34849
H          5.95682       -1.06033        1.50048
H          4.83993       -1.96836        2.51356
H          0.64602       -3.05405        1.16596
H         -0.55521       -5.03498        0.27708
H         -1.11049       -5.10439       -2.19102
H         -0.32767       -3.22320       -3.62567
H          0.15384       -0.40016       -3.09798
H          1.72315        1.15879        3.39074
H          0.70474        2.58842        5.08158
H          0.22127        4.99639        4.57906
H          0.82640        5.91810        2.34682
H          1.92284        4.50388        0.67178
H          1.22149        2.69786       -1.40808
H          1.64672        4.04807       -3.37176
H          3.94280        4.99780       -3.78325
H          5.76807        4.50981       -2.16411
H          5.34410        3.10911       -0.19432
H          4.54298        0.63152       -1.50498
H          6.22745        1.00767       -3.24529
H          7.88910       -0.77833       -3.78727
H          7.84438       -2.91765       -2.51937
H          6.15062       -3.29371       -0.76720
H          3.92299       -3.84638       -1.63015
H          3.21814       -6.19346       -1.40888
H          2.46823       -7.07726        0.79578
H          2.38803       -5.55105        2.76448
H          3.03228       -3.18761        2.52867
C          1.72178       -1.39391       -4.17426
C          2.12498       -0.15077       -4.98587
C          2.90852       -2.35093       -3.98307
H          0.95440       -1.91943       -4.75853
H          2.99467        0.35266       -4.54447
H          2.40754       -0.44510       -6.00323
H          1.30851        0.57692       -5.03085
H          3.34375       -2.61628       -4.95329
H          3.70574       -1.89380       -3.38539
H          2.60299       -3.27621       -3.48279
O         -2.10417        3.68710        2.02578
H          0.41352        0.45765       -0.00383
C         -1.46769        4.91303        0.10036
Cl        -0.45835        1.99577       -3.38046
C         -1.57383        6.13807        0.78236
C         -1.00090        4.89663       -1.22418
C         -1.21077        7.32566        0.15705
H         -1.93340        6.12827        1.80610
C         -0.63101        6.09137       -1.84479
H         -0.91023        3.97002       -1.78546
C         -0.73211        7.30269       -1.15946
H         -1.29578        8.26955        0.68943
H         -0.26303        6.06538       -2.86644
H         -0.44204        8.23020       -1.64693
O          1.56649       -0.98196        2.17679
P          0.22022       -1.11797        2.94178
O         -0.23244       -2.58034        3.15538
O         -0.91699       -0.46571        1.87118
O          0.11577       -0.28334        4.22731
K         -0.81966       -2.20495        5.76702
K         -2.16896        1.35790        3.58871
K         -2.67677       -2.50865        1.96575
Cl        -3.59143       -1.40909        4.79111
H         -0.39060       -0.10854        1.09317
C         -1.81476        3.65925        0.82561
C         -1.82177        2.34602        0.07617
C         -3.04900        2.19111       -0.85537
H         -0.91187        2.21825       -0.51525
H         -1.81919        1.55805        0.82747
H         -2.77736        2.49949       -1.86786
H         -3.88702        2.80719       -0.51621
C         -3.51710        0.73073       -0.92790
N         -4.54254        0.58639       -1.98079
C         -4.25659        0.34531        0.36950
C         -2.38098       -0.27664       -1.29246
C         -4.28290       -0.44065       -2.70536
O         -4.48096        1.09285        1.29631
O         -4.66652       -0.96167        0.34333
H         -1.56474        0.28893       -1.74580
H         -1.97357       -0.80346       -0.42896
C         -3.02441       -1.20295       -2.33452
C         -5.19551       -0.87297       -3.78184
C         -6.05343       -1.32051        0.75397
H         -2.37741       -1.36966       -3.20226
H         -3.28871       -2.18989       -1.93163
C         -6.34958       -0.12359       -4.07462
C         -4.94785       -2.04783       -4.50886
C         -6.29150       -1.09363        2.24701
C         -6.13210       -2.80478        0.39213
C         -7.02700       -0.50725       -0.10352
H         -6.53018        0.78632       -3.51204
C         -7.22987       -0.54262       -5.06711
H         -4.06024       -2.63736       -4.29945
C         -5.83301       -2.46759       -5.50299
H         -5.53384       -1.57462        2.87194
H         -7.26972       -1.51087        2.51491
H         -6.28495       -0.03057        2.48866
H         -5.87371       -2.95809       -0.66049
H         -7.14670       -3.17813        0.56295
H         -5.45506       -3.40422        1.01493
H         -6.91367        0.56290        0.09032
H         -8.05454       -0.79259        0.14655
H         -6.85597       -0.68336       -1.16836
H         -8.11605        0.04701       -5.28625
C         -6.97563       -1.71718       -5.78437
H         -5.62834       -3.37884       -6.05868
H         -7.66410       -2.04248       -6.55980
148
IN9-1Ru	Energy: -3228553.4342983
Ru        -1.80716       -0.45238        0.04010
P         -1.78236       -2.39714       -1.17162
P         -3.78335       -1.13700        1.15140
N         -2.63973        0.84142       -1.44216
N         -1.77630        1.41940        1.06349
C         -2.79298       -3.78948       -0.45044
C         -2.70658       -3.84745        1.08881
C         -3.70890       -2.91295        1.79515
C         -1.33963        1.57735        2.32789
C         -1.43708        2.78922        3.00272
C         -2.00259        3.87846        2.34714
C         -2.42847        3.71963        1.03108
C         -2.30081        2.47991        0.40382
C         -2.63772        2.28778       -1.05985
C         -0.11867       -3.17827       -1.49934
C          0.20036       -4.51094       -1.20197
C          1.44064       -5.05235       -1.56604
C          2.38474       -4.26581       -2.23342
C          2.08616       -2.92451       -2.50870
C          0.85547       -2.38531       -2.13446
C         -2.42881       -2.31885       -2.91313
C         -1.95042       -1.28916       -3.73769
C         -2.46567       -1.08860       -5.01785
C         -3.46466       -1.93306       -5.50685
C         -3.93202       -2.98107       -4.70993
C         -3.41922       -3.17500       -3.42439
C         -5.41876       -1.16482        0.27746
C         -5.41882       -1.23638       -1.12446
C         -6.61274       -1.31725       -1.84496
C         -7.83374       -1.31930       -1.16996
C         -7.85079       -1.25918        0.22692
C         -6.65560       -1.19067        0.94396
C         -4.11030       -0.16923        2.68815
C         -4.97750        0.93539        2.69363
C         -5.07997        1.75856        3.81599
C         -4.31436        1.49595        4.95362
C         -3.43150        0.41456        4.95105
C         -3.31918       -0.40358        3.82659
H         -2.11604        0.81234       -2.32612
H         -3.59055        0.55733       -1.66401
H         -3.83063       -3.59943       -0.74773
H         -2.51601       -4.74438       -0.90911
H         -1.69674       -3.61110        1.43201
H         -2.93003       -4.87248        1.41504
H         -4.72515       -3.31796        1.71329
H         -3.46370       -2.86894        2.85878
H         -0.90596        0.70212        2.79301
H         -1.08417        2.85690        4.02649
H         -2.09548        4.84289        2.83833
H         -2.82618        4.56339        0.48033
H         -1.80208        2.71374       -1.62760
H         -0.50977       -5.14526       -0.68280
H          1.65916       -6.09382       -1.33979
H          3.34424       -4.68367       -2.52727
H          2.81654       -2.29779       -3.01315
H          0.64768       -1.33792       -2.32783
H         -1.18284       -0.60428       -3.39486
H         -2.08645       -0.25200       -5.59727
H         -3.87709       -1.77778       -6.50066
H         -4.70114       -3.65214       -5.08518
H         -3.80692       -3.99591       -2.83094
H         -4.47935       -1.25775       -1.66433
H         -6.57741       -1.38057       -2.92928
H         -8.76655       -1.37324       -1.72500
H         -8.79816       -1.27018        0.76009
H         -6.68455       -1.14815        2.02906
H         -5.58033        1.15557        1.81899
H         -5.76066        2.60611        3.79875
H         -4.39699        2.13532        5.82878
H         -2.80872        0.21671        5.82017
H         -2.56859       -1.18630        3.80618
C         -3.91859        3.02551       -1.53194
C         -4.15301        2.82543       -3.03865
C         -5.16333        2.64537       -0.71570
H         -3.72503        4.09598       -1.38031
H         -4.48676        1.80424       -3.26283
H         -4.93983        3.50468       -3.38743
H         -3.23803        2.99839       -3.61351
H         -6.04044        3.19333       -1.07899
H         -5.39159        1.57598       -0.80147
H         -5.03288        2.87420        0.34677
O          1.82222        2.69203        0.79641
H         -0.33423       -0.03252       -0.62702
C          0.66364        4.32614       -0.46771
Cl        -0.71003        1.89845       -3.92948
C          0.55539        5.18727        0.63679
C          0.02544        4.66650       -1.67344
C         -0.15680        6.37841        0.53832
H          1.01912        4.89155        1.57145
C         -0.71435        5.84792       -1.75745
H          0.05568        4.00034       -2.53287
C         -0.79848        6.70893       -0.66039
H         -0.22684        7.04209        1.39624
H         -1.22212        6.09154       -2.68644
H         -1.36417        7.63424       -0.73672
O         -1.02488       -1.42030        1.83141
P          0.44568       -1.60962        2.28078
O          0.85742       -0.69622        3.45452
O          1.34017       -1.08219        0.95588
O          0.86263       -3.07523        2.50116
K          2.01110       -2.62453        4.87979
K          3.02029       -3.17122        0.87583
K          3.05225        0.66121        2.33703
Cl         4.63018       -2.07905        3.39385
H          0.68220       -0.70277        0.30518
C          1.44615        3.06045       -0.31971
C          1.75729        2.27373       -1.56835
C          2.59423        1.02482       -1.33020
H          0.80606        1.97455       -2.03747
H          2.21863        2.94505       -2.30172
H          2.42490        0.32967       -2.16050
H          2.23783        0.51882       -0.43521
C          4.13752        1.18799       -1.21319
N          4.64006       -0.07672       -0.64160
C          4.55364        2.34282       -0.29146
C          4.81081        1.31609       -2.61489
C          5.17979       -0.78105       -1.56814
O          4.99338        2.20715        0.83641
O          4.39491        3.51042       -0.92465
H          4.14740        1.78393       -3.34579
H          5.71692        1.92637       -2.55085
C          5.17401       -0.14142       -2.94991
C          5.72743       -2.12593       -1.29517
C          4.86440        4.79771       -0.36463
H          4.41568       -0.62030       -3.58414
H          6.13405       -0.24997       -3.46553
C          6.05666       -2.49742        0.02264
C          5.89622       -3.05973       -2.33007
C          4.30856        5.05049        1.03967
C          4.29272        5.80776       -1.36064
C          6.39375        4.78178       -0.38336
H          5.93673       -1.78245        0.83170
C          6.51765       -3.78513        0.29703
H          5.65515       -2.78478       -3.35315
C          6.35455       -4.34923       -2.05216
H          3.23021        4.88704        1.05556
H          4.50490        6.09403        1.31116
H          4.77325        4.39677        1.77766
H          4.63654        5.58324       -2.37535
H          4.61715        6.81966       -1.09651
H          3.19841        5.77721       -1.34927
H          6.77778        4.00684        0.28514
H          6.77947        5.75149       -0.05033
H          6.76215        4.59408       -1.39770
H          6.76096       -4.04980        1.32233
C          6.66146       -4.71665       -0.73888
H          6.47505       -5.06464       -2.86126
H          7.02529       -5.71831       -0.52548
125
IN8-2Cu	Energy: -2465739.9663577
Cu         0.78462        0.18738       -0.38307
Fe         5.15344       -0.40431       -0.31070
P          1.93073       -1.72189       -0.37410
C          3.58590       -1.47903       -1.08096
C          3.95340       -0.40231       -1.98084
C          5.31633       -0.60571       -2.37684
H          5.88068        0.05794       -3.01618
C          5.78954       -1.78562       -1.74316
H          6.79620       -2.17682       -1.80726
C          4.73419       -2.32471       -0.95304
H          4.79128       -3.20199       -0.32340
C          4.53645        0.70788        1.31669
H          3.49861        0.88665        1.56124
C          5.35251        1.51071        0.46133
H          5.04395        2.40783       -0.05781
C          6.63193        0.88933        0.36423
H          7.45957        1.23374       -0.24164
C          6.61001       -0.29489        1.16113
H          7.41866       -1.00675        1.26273
C          5.31586       -0.40845        1.75034
H          4.96576       -1.21957        2.37414
O          3.72066        1.56659       -3.28960
C          3.14080        0.73848       -2.38895
N          1.95836        1.05408       -1.97835
C          1.62825        2.37114       -2.55724
C          2.69341        2.51846       -3.67578
H          3.15012        3.50691       -3.73111
H          2.31533        2.21915       -4.65910
C          1.20913       -3.03591       -1.44621
C          1.87558       -3.55008       -2.56909
H          2.87420       -3.20635       -2.81837
C          1.25678       -4.50637       -3.37905
H          1.78390       -4.89598       -4.24566
C         -0.02798       -4.96317       -3.07578
H         -0.50207       -5.71102       -3.70597
C         -0.69942       -4.44859       -1.96247
H         -1.70639       -4.77107       -1.71238
C         -0.08841       -3.48917       -1.15704
H         -0.67586       -3.08056       -0.34219
C          2.25087       -2.57178        1.22334
C          2.17271       -1.79675        2.39254
H          1.89912       -0.74731        2.32124
C          2.41281       -2.37255        3.64242
H          2.35205       -1.76056        4.53854
C          2.72730       -3.73198        3.73372
H          2.91366       -4.18381        4.70390
C          2.79268       -4.51295        2.57501
H          3.02767       -5.57126        2.64598
C          2.55310       -3.93843        1.32468
H          2.58902       -4.55278        0.42918
H          0.61743        2.33011       -2.97441
C          1.71180        3.48792       -1.52542
C          1.17402        4.74485       -1.82932
C          2.36161        3.31018       -0.30086
C          1.28850        5.80369       -0.92812
H          0.65410        4.89409       -2.77365
C          2.49448        4.37273        0.59570
H          2.74364        2.32946       -0.04773
C          1.95697        5.62252        0.28634
H          0.85764        6.77016       -1.17385
H          3.01548        4.22036        1.53660
H          2.05211        6.44850        0.98536
O         -5.04079        0.54719       -1.20790
O         -0.13869        0.55390        3.02370
O          0.08007        2.80626        3.04239
N         -0.86406        0.99676        0.20127
C         -1.90335        1.44135       -0.70726
C         -0.37049        1.65919        2.53888
C         -1.46178       -0.51471       -2.25144
H         -1.20437       -1.09905       -1.37910
C         -4.51796        1.36687       -0.43750
C         -2.75104        1.50529        1.58001
H         -2.86815        0.70772        2.31995
H         -3.28918        2.37919        1.94674
C          0.90794        2.87799        4.26451
C         -5.15650        2.71824       -0.33435
C         -1.90090        0.80766       -2.07725
C         -1.23005        1.86792        1.31054
C         -1.23536        3.29634        0.70205
H         -1.83603        4.00940        1.27630
H         -0.21765        3.68111        0.64372
C         -1.80747        3.00226       -0.70272
H         -2.76217        3.50208       -0.88581
H         -1.11136        3.32419       -1.48013
C         -3.20092        1.00497        0.18789
H         -3.15175       -0.08350        0.16247
C         -5.53526        3.34055       -1.53707
H         -5.33842        2.82838       -2.47392
C         -1.41473       -1.10255       -3.51850
H         -1.03716       -2.11721       -3.61966
C         -5.43950        3.35795        0.88113
H         -5.21436        2.86762        1.82123
C         -2.34463        1.50910       -3.20852
H         -2.71181        2.52560       -3.10367
C         -1.84685       -0.38492       -4.64024
H         -1.80607       -0.83306       -5.62981
C         -2.32444        0.91879       -4.47663
H         -2.67117        1.48377       -5.33815
C         -6.06673        4.60534        0.89109
H         -6.29688        5.08351        1.83895
C         -6.39956        5.23427       -0.30950
H         -6.87448        6.21126       -0.29879
C         -6.13324        4.59763       -1.52593
H         -6.40160        5.07809       -2.46267
C          0.12456        2.32550        5.45768
H         -0.84703        2.82482        5.53509
H          0.68243        2.51916        6.38017
H         -0.03624        1.25037        5.36271
C          1.14034        4.38277        4.40848
H          1.63255        4.77946        3.51533
H          1.77064        4.58582        5.28008
H          0.18794        4.90681        4.53496
C          2.22998        2.13956        4.03935
H          2.07225        1.06382        3.94721
H          2.90197        2.32447        4.88415
H          2.71787        2.50569        3.13088
H         -4.76925       -1.04833        1.46469
O         -4.23758       -1.68155        1.97262
P         -3.79804       -2.97476        0.96066
O         -5.09524       -3.45243        0.27232
O         -3.19158       -3.95230        1.97838
O         -2.77500       -2.38083       -0.02968
K         -4.49301       -1.98681       -2.00798
K         -1.24554       -1.78747        2.18319
K         -5.35325       -5.39752        2.03729
125
IN8-1Cu	Energy: -2465749.3359714
Cu         0.91222        0.52092       -0.24817
Fe         4.72794       -1.25890       -0.99496
P          1.26209       -1.50127       -1.07582
C          2.89173       -1.47682       -1.89695
C          3.57350       -0.28393       -2.36923
C          4.80454       -0.69193       -2.98737
H          5.54003       -0.01980       -3.40522
C          4.89455       -2.10499       -2.89877
H          5.72932       -2.70763       -3.23104
C          3.73167       -2.58699       -2.23180
H          3.53339       -3.61690       -1.97040
C          4.45807       -0.81539        1.00584
H          3.50661       -0.54004        1.43141
C          5.39127        0.09391        0.42263
H          5.26064        1.16522        0.33623
C          6.49126       -0.66108       -0.08375
H          7.34506       -0.26457       -0.61729
C          6.23789       -2.04048        0.18869
H          6.86738       -2.87028       -0.10498
C          4.98184       -2.13600        0.86022
H          4.48389       -3.04789        1.16219
O          3.96620        1.99889       -2.86783
C          3.18719        1.11150       -2.20260
N          2.20753        1.59876       -1.51438
C          2.17108        3.05950       -1.77038
C          3.54866        3.31552       -2.42376
H          4.28631        3.68151       -1.70098
H          3.51932        3.97551       -3.29145
C          0.09365       -1.97967       -2.41446
C          0.45948       -2.76465       -3.52170
H          1.47657       -3.13252       -3.62255
C         -0.47629       -3.05282       -4.51709
H         -0.18287       -3.65715       -5.37151
C         -1.77833       -2.54575       -4.42774
H         -2.49168       -2.75206       -5.22286
C         -2.14855       -1.75529       -3.33553
H         -3.14237       -1.31334       -3.23102
C         -1.21753       -1.48222       -2.32660
H         -1.55744       -0.85248       -1.50135
C          1.38046       -2.95029        0.04397
C          1.46592       -2.69407        1.41962
H          1.44481       -1.66679        1.76941
C          1.56701       -3.74635        2.33032
H          1.62672       -3.53589        3.39464
C          1.57586       -5.06583        1.87290
H          1.64634       -5.88708        2.58041
C          1.47883       -5.32985        0.50316
H          1.47354       -6.35618        0.14615
C          1.37732       -4.27785       -0.40787
H          1.26778       -4.49191       -1.46754
H          1.36447        3.23797       -2.49188
C          1.91050        3.89862       -0.54137
C          1.08261        5.02245       -0.62983
C          2.50035        3.58072        0.68732
C          0.83665        5.81528        0.49286
H          0.60845        5.26512       -1.57689
C          2.25505        4.37067        1.81069
H          3.11440        2.68979        0.77150
C          1.42128        5.48898        1.71821
H          0.18918        6.68398        0.40969
H          2.71046        4.11137        2.76034
H          1.23361        6.10331        2.59459
O         -4.33657       -1.05827        3.58108
O          1.85531        0.77819        1.96938
O          1.13771        1.58812        3.95959
N         -0.43811        1.62021        0.72564
C         -1.28719        2.51918        0.35051
C          0.99103        1.27995        2.67839
C         -1.15323        2.05679       -2.11807
H         -0.78413        1.06664       -1.90133
C         -3.38198       -1.11054        2.80069
C         -1.14844        0.15673        2.64464
H         -0.67558       -0.66490        2.09882
H         -0.93087        0.01506        3.71102
C          2.29819        1.11152        4.76447
C         -2.91844       -2.42533        2.25939
C         -1.51460        2.90455       -1.05613
C         -0.44545        1.48028        2.20173
C         -1.14398        2.76117        2.71371
H         -1.72070        2.58653        3.62392
H         -0.39443        3.52723        2.92993
C         -1.99535        3.19401        1.50574
H         -3.02854        2.82531        1.52373
H         -2.02983        4.28139        1.40002
C         -3.20242       -3.59741        2.97178
H         -3.72953       -3.51798        3.91771
C         -1.30256        2.46089       -3.44252
H         -1.01194        1.78332       -4.24094
C         -2.25804       -2.50610        1.02241
H         -2.11106       -1.60036        0.44127
C         -2.07964        4.15332       -1.36595
H         -2.38091        4.82820       -0.57303
C         -1.83698        3.72324       -3.74041
H         -1.93570        4.04849       -4.77319
C         -2.23586        4.56347       -2.69488
H         -2.64814        5.54614       -2.90917
C         -1.89844       -3.75151        0.50660
H         -1.38946       -3.80645       -0.45117
C         -2.16723       -4.92040        1.23055
H         -1.85472       -5.88537        0.83957
C         -2.81977       -4.84108        2.46502
H         -3.02763       -5.74538        3.03093
C          2.35438       -0.41784        4.70411
H          1.37393       -0.84414        4.94265
H          3.07360       -0.77971        5.44597
H          2.66928       -0.77347        3.72176
C          1.93277        1.59319        6.16738
H          1.81746        2.68146        6.18116
H          2.72205        1.31761        6.87375
H          0.99314        1.14042        6.49885
C          3.59363        1.75922        4.27492
H          3.82111        1.47012        3.24789
H          4.41915        1.43608        4.91809
H          3.52703        2.84954        4.33963
C         -2.66034        0.15423        2.39407
H         -2.82238        0.30850        1.30634
O         -2.92067        0.32820       -0.53622
P         -4.46736        0.06968       -0.62204
O         -5.23937        1.40636       -0.30060
O         -4.89308       -1.03846        0.41393
O         -4.82644       -0.42823       -2.08212
K         -4.88548        2.08182       -2.79070
K         -4.90144       -2.93441       -1.29133
K         -6.23923        0.48474        1.95875
H         -3.13636        0.96234        2.95900
125
IN7-1'Cu	Energy: -2465748.1314231
Cu        -0.15252       -0.70871       -0.17702
O          3.72772        2.67859        0.93977
O          0.78964       -2.07187       -2.08655
O          2.71408       -3.26506       -2.25803
N          1.70433       -1.14093        0.38256
C          2.30117       -1.16667        1.52889
C          1.93661       -2.32269       -1.73282
C          0.26135       -0.70041        2.94410
H         -0.38139       -1.00807        2.12653
C          4.02117        1.71558        0.11551
C          3.09246       -0.14642       -1.48463
H          2.37281       -0.05764       -2.31065
H          4.06300       -0.37966       -1.92728
C          2.26702       -4.11428       -3.39235
C          5.46120        1.28084        0.10088
C          1.66013       -0.77702        2.79872
C          2.65911       -1.48382       -0.69345
C          3.85186       -2.15440        0.02693
H          4.80671       -1.91123       -0.44183
H          3.73865       -3.24229        0.01174
C          3.74261       -1.61570        1.46117
H          4.41398       -0.76400        1.61993
H          3.96517       -2.36280        2.23070
C          3.05557        1.10161       -0.66629
H          2.04648        1.45022       -0.45591
C          6.15213        1.21310        1.32215
H          5.63343        1.52782        2.22319
C         -0.30796       -0.27019        4.14176
H         -1.39002       -0.23222        4.23610
C          6.15566        0.94896       -1.07281
H          5.66080        1.06041       -2.03331
C          2.46869       -0.44550        3.90508
H          3.54906       -0.50891        3.82430
C          0.50544        0.08450        5.22357
H          0.06024        0.41168        6.15897
C          1.89627       -0.01109        5.10284
H          2.53587        0.24352        5.94318
C          7.48348        0.51953       -1.02414
H          8.00759        0.27904       -1.94566
C          8.14320        0.41500        0.20269
H          9.17578        0.07910        0.24147
C          7.47354        0.77116        1.37685
H          7.98769        0.71664        2.33318
C          1.97639       -3.23036       -4.60720
H          2.84263       -2.59789       -4.82879
H          1.78537       -3.86517       -5.47886
H          1.10524       -2.59535       -4.43814
C          3.48658       -5.00272       -3.63349
H          3.71790       -5.59142       -2.74006
H          3.29032       -5.68998       -4.46234
H          4.36163       -4.39509       -3.88370
C          1.05458       -4.94677       -2.96545
H          0.17579       -4.32032       -2.80285
H          0.82397       -5.67697       -3.74824
H          1.28151       -5.49758       -2.04545
H          2.64034        3.87506        0.18181
O          2.01624        4.47023       -0.31781
P          0.40593        4.12619       -0.00576
O          0.10086        4.56275        1.44929
O         -0.34999        4.93748       -1.07366
O          0.29646        2.59054       -0.18801
K          1.53813        2.59438        2.44425
K          1.77560        3.08485       -2.59201
K         -1.64145        6.31918        0.69555
P         -1.73370        0.65024       -0.91342
C         -3.16678       -0.45058       -1.31662
C         -1.41665        1.34074       -2.58849
C         -2.52885        1.93974        0.12765
C         -3.19692       -1.90610       -1.27330
C         -4.42947       -0.04511       -1.85636
C         -1.06450        0.41066       -3.58382
C         -1.44898        2.70690       -2.90038
C         -2.18973        1.96349        1.48723
C         -3.51097        2.82426       -0.33807
Fe        -4.68305       -1.14484       -0.10942
C         -4.46567       -2.34373       -1.78552
C         -2.23211       -2.83225       -0.69489
C         -5.21746       -1.19522       -2.13770
H         -4.74724        0.97609       -2.00386
H         -0.99826       -0.64628       -3.33877
C         -0.77535        0.83857       -4.88030
C         -1.17569        3.12704       -4.20896
H         -1.59123        3.45540       -2.12763
H         -1.41165        1.29685        1.84342
C         -2.83205        2.82764        2.37084
C         -4.16296        3.69116        0.54615
H         -3.77721        2.84568       -1.38897
C         -4.17902       -0.90015        1.87498
H         -4.78932       -3.37325       -1.83816
O         -2.48028       -4.14332       -0.93833
N         -1.19891       -2.55786        0.02612
H         -6.23354       -1.19198       -2.50911
H         -0.50697        0.10988       -5.64063
C         -0.84315        2.19967       -5.20156
H         -1.21466        4.18886       -4.44052
H         -2.55928        2.82768        3.42265
C         -3.83239        3.68917        1.90614
H         -4.94795        4.34587        0.17398
H         -3.17018       -0.69246        2.20502
C         -4.74608       -2.19513        1.66804
C         -5.15604        0.07269        1.50039
C         -1.53056       -4.89753       -0.14358
C         -0.51134       -3.83179        0.33225
H         -0.64029        2.53166       -6.21648
H         -4.36111        4.33860        2.60010
H         -4.24698       -3.14397        1.81537
C         -6.06876       -2.02309        1.16267
C         -6.32081       -0.62184        1.05949
H         -5.01592        1.14383        1.50403
H         -2.07249       -5.36167        0.68656
H         -1.09556       -5.67059       -0.77877
H          0.39012       -3.87100       -0.28620
C         -0.10586       -3.94869        1.78383
H         -6.74376       -2.81554        0.86745
H         -7.22337       -0.16704        0.67294
C          1.21765       -4.24403        2.12444
C         -1.04205       -3.75314        2.80657
C          1.60522       -4.33364        3.46338
H          1.95185       -4.39593        1.33643
C         -0.66019       -3.84341        4.14462
H         -2.06863       -3.50436        2.55061
C          0.66667       -4.13070        4.47671
H          2.63770       -4.56183        3.71347
H         -1.39504       -3.68303        4.92858
H          0.96581       -4.19654        5.51869
125
IN7-1Cu	Energy: -2465753.7919287
Cu        -1.02251       -0.05024        0.60092
Fe        -4.92830       -1.26159       -0.76624
P         -1.45399       -1.94296       -0.47029
C         -3.22331       -2.28819       -0.23187
C         -3.98350       -1.88435        0.93762
C         -5.27823       -2.49835        0.85546
H         -6.07716       -2.35868        1.56947
C         -5.32874       -3.26221       -0.34130
H         -6.19023       -3.80367       -0.70876
C         -4.07584       -3.13460       -1.00883
H         -3.80812       -3.57718       -1.95887
C         -4.42387        0.45976       -1.79682
H         -3.41195        0.79346       -1.94812
C         -5.22385        0.78124       -0.66043
H         -4.91105        1.39006        0.17744
C         -6.47656        0.11018       -0.79573
H         -7.28790        0.12248       -0.07995
C         -6.44841       -0.62756       -2.01860
H         -7.23493       -1.27248       -2.38808
C         -5.17914       -0.41278       -2.63614
H         -4.83366       -0.86473       -3.55658
O         -4.42563       -0.89867        3.05172
C         -3.56987       -0.98432        2.00791
N         -2.48903       -0.27958        2.07995
C         -2.46386        0.37161        3.41003
C         -3.91141        0.14954        3.91651
H         -4.53685        1.03802        3.78040
H         -3.97794       -0.19799        4.94803
C         -0.64395       -3.48396        0.11430
C         -1.34153       -4.67237        0.38655
H         -2.42380       -4.70603        0.31650
C         -0.63929       -5.82373        0.75017
H         -1.18588       -6.73793        0.96600
C          0.75708       -5.80711        0.82090
H          1.29509       -6.71392        1.08510
C          1.45571       -4.62657        0.55583
H          2.53998       -4.58072        0.56416
C          0.75488       -3.46549        0.22623
H          1.34343       -2.56049        0.08514
C         -1.19221       -1.98860       -2.29375
C         -1.17821       -0.76168       -2.98173
H         -1.36362        0.15598       -2.43180
C         -0.89758       -0.71852       -4.34948
H         -0.89358        0.23573       -4.86974
C         -0.61672       -1.90141       -5.04357
H         -0.39617       -1.87001       -6.10700
C         -0.62687       -3.12575       -4.36606
H         -0.41459       -4.04638       -4.90287
C         -0.91472       -3.17213       -2.99799
H         -0.90426       -4.12395       -2.47445
H         -1.74708       -0.18416        4.02822
C         -2.04520        1.82407        3.37223
C         -1.21279        2.33721        4.37162
C         -2.49328        2.67389        2.35359
C         -0.83409        3.68193        4.35938
H         -0.84323        1.67885        5.15365
C         -2.11170        4.01507        2.33618
H         -3.10005        2.27085        1.54923
C         -1.28247        4.52426        3.34018
H         -0.18955        4.06891        5.14403
H         -2.45093        4.66216        1.53340
H         -0.98760        5.56979        3.32580
O          4.77590        1.36166       -0.25039
O         -1.85032        1.87972       -0.73869
O         -1.04565        3.95934       -1.17510
N          0.31110        1.38844        0.91507
C          1.16072        1.61244        1.86312
C         -0.97304        2.73740       -0.65993
C          1.31431       -0.74505        2.68865
H          1.00871       -1.09340        1.71228
C          3.76771        1.87881       -0.88458
C          1.22470        1.88156       -1.34551
H          0.56110        1.14815       -1.82451
H          1.32975        2.72637       -2.03100
C         -2.12504        4.38185       -2.10230
C          4.02041        3.21349       -1.53397
C          1.46675        0.63431        2.92049
C          0.39752        2.44930       -0.09682
C          1.12627        3.62861        0.58429
H          1.81918        4.12380       -0.09675
H          0.40065        4.36410        0.93819
C          1.84318        2.96195        1.77100
H          2.91568        2.82782        1.58909
H          1.72735        3.52711        2.70213
C          2.52474        1.26808       -0.94892
H          2.45908        0.34007       -0.38459
C          4.70591        4.20109       -0.80980
H          5.05422        3.96124        0.19072
C          1.65089       -1.67460        3.67134
H          1.54864       -2.73325        3.45250
C          3.62379        3.50564       -2.84775
H          3.13802        2.73178       -3.43674
C          1.99302        1.05795        4.15777
H          2.11810        2.11697        4.35944
C          2.15202       -1.24281        4.90309
H          2.41632       -1.96607        5.66966
C          2.32598        0.12641        5.14243
H          2.71366        0.46777        6.09838
C          3.87305        4.75921       -3.41041
H          3.56951        4.96308       -4.43433
C          4.52308        5.74479       -2.66461
H          4.71581        6.72182       -3.09948
C          4.94255        5.45938       -1.36156
H          5.46372        6.21645       -0.78097
C         -2.07418        3.49653       -3.35030
H         -1.06407        3.49901       -3.77377
H         -2.76452        3.88908       -4.10395
H         -2.36385        2.46909       -3.12305
C         -1.72160        5.81859       -2.43136
H         -1.70357        6.42900       -1.52304
H         -2.43871        6.25764       -3.13203
H         -0.72584        5.84464       -2.88451
C         -3.48625        4.33480       -1.40615
H         -3.77555        3.31333       -1.15864
H         -4.24409        4.76023       -2.07268
H         -3.46939        4.93625       -0.49150
H          4.97030       -0.23757       -1.00630
O          4.91124       -1.14931       -1.39934
P          4.42330       -2.25652       -0.22966
O          5.60707       -2.40598        0.75550
O          4.14715       -3.50943       -1.08677
O          3.16769       -1.63524        0.41858
K          4.82557       -0.12320        1.97730
K          2.43757       -1.52088       -2.43553
K          6.58761       -4.35557       -0.66666
120
IN6Ru	Energy: -2505565.4190455
Ru        -0.78834        0.00324       -0.64980
Cl        -0.82741        0.20340       -3.15339
Cl         2.28619        1.18303        2.78192
P         -1.98872        1.97198       -0.24072
P         -2.72660       -1.14690       -0.83174
N         -0.23555       -0.39647        1.38996
N          0.37137       -1.86639       -0.80742
C         -3.78649        1.92119       -0.74405
C         -3.97919        1.18083       -2.07752
C         -4.01670       -0.35379       -1.95041
C          0.60935       -2.52275       -1.95981
C          1.33200       -3.70465       -2.01903
C          1.83598       -4.23684       -0.83268
C          1.59498       -3.56202        0.35600
C          0.85904       -2.37207        0.34580
C          0.68789       -1.55909        1.60251
C         -1.40911        3.53976       -1.03569
C         -0.66656        3.50601       -2.22430
C         -0.22593        4.69436       -2.81220
C         -0.51233        5.92532       -2.21949
C         -1.25473        5.96631       -1.03680
C         -1.70141        4.78266       -0.44931
C         -2.07042        2.47206        1.53617
C         -0.85173        2.54747        2.22552
C         -0.81044        2.82279        3.59144
C         -1.99882        3.05867        4.28651
C         -3.21936        3.02269        3.60616
C         -3.25882        2.73007        2.24007
C         -3.75329       -1.47895        0.68021
C         -3.60347       -0.68146        1.82247
C         -4.40564       -0.87264        2.94967
C         -5.37471       -1.87545        2.95213
C         -5.54681       -2.67081        1.81525
C         -4.74958       -2.47092        0.68819
C         -2.52943       -2.82984       -1.57039
C         -2.30553       -3.94432       -0.74661
C         -2.00617       -5.18993       -1.29722
C         -1.92780       -5.34405       -2.68302
C         -2.13963       -4.24102       -3.51128
C         -2.42779       -2.99085       -2.96097
H          0.30267        0.40303        1.76134
H         -1.04190       -0.49560        2.00010
H         -4.35704        1.41976        0.04571
H         -4.14792        2.95282       -0.80848
H         -3.19037        1.46164       -2.78104
H         -4.93002        1.49604       -2.52581
H         -4.98967       -0.68204       -1.56611
H         -3.89603       -0.78670       -2.94508
H          0.19900       -2.06028       -2.84823
H          1.48589       -4.19177       -2.97589
H          2.41371       -5.15689       -0.83414
H          2.00195       -3.93074        1.29014
H          1.66230       -1.09026        1.78435
H         -0.42802        2.55425       -2.68224
H          0.35069        4.65193       -3.73274
H         -0.15688        6.84711       -2.67260
H         -1.47908        6.91923       -0.56475
H         -2.25994        4.82881        0.48085
H          0.08201        2.37220        1.70660
H          0.15607        2.81891        4.08635
H         -1.97679        3.26973        5.35250
H         -4.14720        3.21854        4.13804
H         -4.22101        2.69849        1.73987
H         -2.87729        0.11926        1.83579
H         -4.26615       -0.23102        3.81528
H         -5.99660       -2.03477        3.82876
H         -6.30553       -3.44887        1.80485
H         -4.89612       -3.09883       -0.18558
H         -2.36523       -3.84142        0.33056
H         -1.83285       -6.03878       -0.64116
H         -1.69699       -6.31506       -3.11292
H         -2.06734       -4.34604       -4.59055
H         -2.52014       -2.13334       -3.61829
C          0.33163       -2.37752        2.87321
C          0.20093       -1.47019        4.10874
C         -0.90957       -3.26438        2.69931
H          1.19314       -3.03353        3.05492
H         -0.72573       -0.88128        4.08374
H          0.16288       -2.08380        5.01628
H          1.03484       -0.76519        4.17648
H         -1.11601       -3.81718        3.62289
H         -1.80127       -2.66826        2.47205
H         -0.77282       -3.99149        1.89232
O          1.09730        1.49037       -0.56615
O          3.15403        2.34614       -1.02937
N          3.13883       -0.72274       -0.68594
C          4.41741       -0.82420       -0.69229
C          2.21776        1.42312       -1.06795
C          6.23703       -2.36542        0.09274
H          6.61213       -2.43441       -0.92510
C          3.21698        3.65390       -0.30909
C          5.11828       -1.56721        0.37452
C          2.71456        0.16708       -1.78436
C          3.94138        0.33382       -2.71232
H          3.84105       -0.36290       -3.55155
H          4.03564        1.34277       -3.11691
C          5.12411       -0.07582       -1.81277
H          5.87763       -0.68412       -2.32446
H          5.64504        0.79007       -1.38470
C          6.85538       -3.09450        1.10919
H          7.71308       -3.72166        0.88004
C          4.64817       -1.47538        1.69644
H          3.83080       -0.79667        1.92832
C          6.37495       -3.01358        2.41886
H          6.86325       -3.57469        3.21173
C          5.27860       -2.19578        2.70958
H          4.91907       -2.10262        3.73094
C          1.96461        4.01473        0.47823
H          1.08159        4.06461       -0.15759
H          2.12997        5.00563        0.91838
H          1.81051        3.29983        1.28622
C          3.48393        4.65358       -1.43424
H          4.35695        4.35299       -2.02318
H          3.67475        5.64485       -1.00928
H          2.61383        4.72324       -2.09537
C          4.41687        3.47595        0.62136
H          4.19406        2.70272        1.36384
H          4.62073        4.41722        1.14394
H          5.30919        3.19457        0.05085
H          1.84951       -0.25282       -2.29783
128
IN6-2Ru	Energy: -2962238.4444762
Ru         1.19429       -0.03501        0.44538
Cl         1.79546       -4.51146        1.25887
P          0.02063       -0.99454       -1.41018
P          2.38064        1.12037       -1.18345
N          2.66028       -1.56707        0.68206
N          2.11285        0.51524        2.34421
C         -0.68634        0.30450       -2.55949
C         -0.20687        1.74484       -2.32571
C          1.29537        2.07821       -2.37832
C          1.71918        1.54093        3.12925
C          2.11953        1.69087        4.44890
C          2.95431        0.72158        5.00545
C          3.34512       -0.34792        4.21113
C          2.91433       -0.43330        2.88011
C          3.28197       -1.62847        2.04287
C         -1.38445       -2.15465       -1.05137
C         -2.52903       -2.21429       -1.86652
C         -3.47039       -3.23135       -1.68853
C         -3.28219       -4.20619       -0.70288
C         -2.13320       -4.16611        0.08955
C         -1.18530       -3.15252       -0.08286
C          0.84766       -2.21280       -2.57383
C          1.74443       -3.16335       -2.06880
C          2.29750       -4.14364       -2.89375
C          1.95284       -4.20863       -4.24270
C          1.01963       -3.30227       -4.74963
C          0.46831       -2.32374       -3.92294
C          3.39958        0.04826       -2.31918
C          2.99673       -0.32350       -3.60766
C          3.77913       -1.17842       -4.38663
C          4.97818       -1.68649       -3.89005
C          5.40367       -1.31368       -2.61361
C          4.62503       -0.44908       -1.84562
C          3.74109        2.31826       -0.78775
C          4.29887        2.35364        0.49471
C          5.35915        3.21578        0.78762
C          5.87597        4.05047       -0.20430
C          5.33477        4.01085       -1.49352
C          4.28013        3.14690       -1.78372
H          2.20482       -2.50160        0.62394
H          3.37809       -1.55666       -0.03951
H         -0.51310        0.01513       -3.59845
H         -1.77017        0.32278       -2.38274
H         -0.61239        2.07284       -1.37566
H         -0.69429        2.37212       -3.08634
H          1.69036        1.96433       -3.39296
H          1.41325        3.13282       -2.11236
H          1.05152        2.25484        2.67128
H          1.76641        2.54121        5.02272
H          3.28173        0.79062        6.03872
H          3.97350       -1.13485        4.61349
H          2.79254       -2.49898        2.50321
H         -2.69965       -1.46173       -2.62499
H         -4.35095       -3.27623       -2.32713
H         -4.01553       -4.99747       -0.57143
H         -1.94317       -4.93625        0.83090
H         -0.28623       -3.17486        0.52063
H          1.98094       -3.21482       -1.01741
H          2.98261       -4.86555       -2.45893
H          2.38411       -4.97066       -4.88659
H          0.71100       -3.35842       -5.79085
H         -0.27213       -1.65776       -4.35183
H          2.05516        0.02617       -4.01327
H          3.42974       -1.46743       -5.37280
H          5.57705       -2.36397       -4.49209
H          6.34331       -1.68694       -2.21520
H          4.99644       -0.12686       -0.88023
H          3.89365        1.71391        1.26887
H          5.77850        3.23194        1.79025
H          6.69873        4.72354        0.02128
H          5.73706        4.65250       -2.27304
H          3.87722        3.11692       -2.79203
C          4.81012       -1.94930        2.04986
C          5.15272       -3.07413        1.05832
C          5.71701       -0.72518        1.85507
H          5.01249       -2.34672        3.05379
H          5.14672       -2.71636        0.02086
H          6.16248       -3.44929        1.26089
H          4.43693       -3.89902        1.13453
H          6.76897       -1.03224        1.84658
H          5.51682       -0.21508        0.90986
H          5.58975        0.01418        2.65306
O          0.05412       -1.21499        1.80239
C         -0.95265       -0.54481        2.24110
O         -1.86997       -1.15061        3.06362
C         -1.23894        0.75172        1.89586
C         -1.43078       -2.05875        4.13397
N         -0.37517        1.41103        0.99397
C         -2.17758        1.73064        2.56843
H         -2.99319        2.91564       -2.32059
C         -1.09214       -3.43688        3.56468
C         -2.66379       -2.12584        5.03864
C         -0.24289       -1.44145        4.87741
C         -0.68760        2.68514        0.94553
H         -3.23397        1.45562        2.52632
H         -1.91032        1.86164        3.62775
C         -1.93663        3.00877        1.74065
O         -3.36504        3.09543       -1.44360
H         -1.93702       -3.81325        2.97830
H         -0.90833       -4.14004        4.38578
H         -0.20765       -3.41504        2.92484
H         -2.91751       -1.13098        5.42071
H         -2.47746       -2.79267        5.88700
H         -3.52426       -2.51443        4.48165
H          0.63795       -1.40508        4.23461
H         -0.00255       -2.04787        5.75745
H         -0.48172       -0.42464        5.20925
C          0.03319        3.77154        0.26211
H         -2.77475        3.16906        1.05237
H         -1.80298        3.91525        2.34217
P         -4.41643        1.83949       -1.08264
C          1.39478        4.00937        0.49082
C         -0.68179        4.67146       -0.55451
O         -5.77464        2.10921       -1.77490
O         -4.52940        1.86289        0.45543
O         -3.74284        0.55720       -1.63989
K         -6.01998       -0.41486       -2.63999
K         -3.86946       -0.77178        0.89833
K         -7.15504        1.96602        0.51920
H          1.95180        3.34475        1.13541
C          2.04640        5.09197       -0.10296
H         -1.73666        4.49227       -0.73846
C         -0.02593        5.74085       -1.15970
Cl        -7.09388       -1.13364        0.17230
H          3.10667        5.23932        0.07914
C          1.34018        5.95626       -0.93869
H         -0.58419        6.41367       -1.80587
H          1.84483        6.79594       -1.40949
128
IN6-1Ru	Energy: -2962238.1848944
Ru        -1.27133        0.04254       -0.01113
Cl        -2.96043        5.34126        1.32765
Cl         7.97498        0.67379        0.31946
P         -2.86221       -0.60006        1.57409
P         -2.79474        1.45788       -1.12190
N         -1.36315       -1.47638       -1.53230
N          0.26453        0.65925       -1.35544
C         -4.28474        0.58956        1.80903
C         -3.96242        2.04917        1.44736
C         -4.03585        2.35903       -0.05077
C          0.91929        1.82674       -1.22628
C          1.87158        2.24595       -2.14535
C          2.16427        1.42199       -3.22923
C          1.49089        0.21133       -3.35448
C          0.54004       -0.15064       -2.40199
C         -0.13185       -1.51047       -2.38596
C         -2.09162       -0.69289        3.24974
C         -2.02234        0.44076        4.07073
C         -1.31847        0.39962        5.27600
C         -0.67308       -0.77067        5.67575
C         -0.74307       -1.90824        4.86716
C         -1.44726       -1.87002        3.66489
C         -3.82360       -2.19511        1.55080
C         -4.55876       -2.57234        2.68855
C         -5.34112       -3.72657        2.68775
C         -5.40699       -4.53200        1.54762
C         -4.68340       -4.17323        0.41055
C         -3.89987       -3.01636        0.41725
C         -3.91914        0.63571       -2.35531
C         -4.50547       -0.58277       -1.97645
C         -5.36810       -1.27467       -2.82728
C         -5.67162       -0.74892       -4.08461
C         -5.12855        0.48135       -4.46174
C         -4.26704        1.17183       -3.60549
C         -1.94593        2.76214       -2.10783
C         -1.40514        2.45613       -3.37016
C         -0.66624        3.40234       -4.07635
C         -0.43791        4.66659       -3.52325
C         -0.95612        4.96971       -2.26458
C         -1.70705        4.02826       -1.55358
H         -1.45062       -2.40401       -1.12069
H         -2.18531       -1.33492       -2.11985
H         -5.10967        0.21577        1.18877
H         -4.61237        0.50070        2.85116
H         -2.98208        2.35380        1.81415
H         -4.67766        2.71516        1.94136
H         -5.02833        2.11291       -0.44757
H         -3.88256        3.43886       -0.15578
H          0.62861        2.43449       -0.38253
H          2.33146        3.22149       -2.01963
H          2.90240        1.70939       -3.97248
H          1.72868       -0.46366       -4.16669
H          0.57086       -2.16826       -1.86137
H         -2.48893        1.37029        3.76810
H         -1.27177        1.28959        5.89673
H         -0.12287       -0.79872        6.61264
H         -0.25099       -2.82847        5.17176
H         -1.49294       -2.76437        3.05272
H         -4.50688       -1.96457        3.58703
H         -5.89862       -3.99873        3.57992
H         -6.01523       -5.43229        1.54831
H         -4.72098       -4.79176       -0.48260
H         -3.34120       -2.76333       -0.47407
H         -4.29868       -0.98527       -0.99372
H         -5.80296       -2.21598       -2.50040
H         -6.33658       -1.28341       -4.75752
H         -5.37927        0.91265       -5.42734
H         -3.86904        2.13125       -3.91576
H         -1.55743        1.47443       -3.80499
H         -0.26083        3.14754       -5.05248
H          0.13769        5.40662       -4.07443
H         -0.79638        5.94599       -1.81491
H         -2.09605        4.32244       -0.57447
C         -0.40386       -2.14447       -3.77250
C         -1.00233       -3.55164       -3.61623
C         -1.27855       -1.26859       -4.68316
H          0.57656       -2.26576       -4.25049
H         -2.03014       -3.51151       -3.23304
H         -1.04180       -4.05661       -4.58751
H         -0.41142       -4.16777       -2.93019
H         -1.45099       -1.77056       -5.64158
H         -2.26418       -1.06801       -4.24415
H         -0.80398       -0.30457       -4.88944
O         -0.76504        1.65166        1.30266
O          0.89146        2.24640        2.79771
N          0.31984       -0.88239        1.17208
C          1.00612       -2.00761        1.26200
C          0.28107        1.35213        1.99927
C         -0.62771       -3.74865        0.50758
H         -1.42045       -3.17119        0.96111
C          0.51763        3.66567        2.92033
C          0.69269       -3.26669        0.59335
C          0.85822        0.09513        1.98219
C          2.06325       -0.40577        2.73421
H          2.93850        0.19318        2.46136
H          1.91951       -0.34934        3.81982
C          2.17722       -1.87193        2.22854
H          3.12390       -2.08108        1.71624
H          2.07518       -2.60639        3.03925
C         -0.91865       -4.96450       -0.10968
H         -1.94932       -5.30876       -0.14780
C          1.72926       -4.06857        0.06605
H          2.75153       -3.70408        0.08984
C          0.11312       -5.74045       -0.64523
H         -0.10568       -6.69239       -1.12153
C          1.43320       -5.28396       -0.54879
H          2.24223       -5.87879       -0.96557
C          0.52151        4.35796        1.55612
H          1.46583        4.14926        1.03457
H          0.42270        5.43835        1.69563
H         -0.32927        4.04596        0.95363
C          1.64861        4.20474        3.80173
H          1.67901        3.66811        4.75629
H          1.49089        5.26908        4.00277
H          2.61742        4.08019        3.30373
C         -0.82902        3.79801        3.62763
H         -1.64240        3.45561        2.99079
H         -1.03875        4.85119        3.83257
H         -0.80859        3.23953        4.57024
H          2.17171       -1.14335       -0.47927
O          2.79770       -1.45796       -1.15219
P          4.29535       -0.89102       -0.70451
O          5.02336       -2.03449        0.05801
O          4.02168        0.32217        0.22428
O          5.01960       -0.50258       -2.01348
K          7.22694       -1.83154       -1.44839
K          5.47602        2.00143       -1.16519
K          5.67728       -0.46543        2.15678
125
IN6-1'Cu	Energy: -2465750.0693417
Cu         0.86264        0.72600       -0.28717
O         -4.24620        0.65525        2.10731
O         -0.35580        1.78193       -1.85811
O         -1.90970        3.48158       -1.85542
N         -0.24763        1.93293        0.93953
C         -0.41113        2.17110        2.22394
C         -1.01244        2.65669       -1.20394
C          1.29841        0.52038        3.05398
H          1.73071        0.47809        2.05964
C         -4.91171        0.81625        1.07712
C         -5.00095        2.46366       -0.83329
H         -4.45702        3.14476       -1.48211
H         -6.08643        2.48698       -0.86997
C         -1.56459        4.06024       -3.15434
C         -6.26136        0.20371        0.94651
C          0.21121        1.39731        3.28627
C         -0.98829        2.81732        0.17422
C         -1.67500        3.84661        1.04557
H         -2.73680        3.96823        0.81426
H         -1.20889        4.83453        0.93695
C         -1.43554        3.27286        2.46648
H         -2.35898        2.84563        2.88425
H         -1.07150        4.02103        3.17730
C         -4.32730        1.67399        0.01415
H         -3.24160        1.73766        0.06164
C         -6.96360       -0.11178        2.12104
H         -6.51328        0.13030        3.07818
C          1.81849       -0.26507        4.07891
H          2.65974       -0.92203        3.87566
C         -6.82465       -0.11974       -0.29973
H         -6.26666        0.07761       -1.20779
C         -0.29225        1.48114        4.60622
H         -1.10699        2.16348        4.82831
C          1.28850       -0.19064        5.37358
H          1.70623       -0.79482        6.17364
C          0.23671        0.69374        5.62952
H         -0.17101        0.77799        6.63338
C         -8.07204       -0.73935       -0.36636
H         -8.49696       -0.99657       -1.33250
C         -8.77252       -1.03043        0.80739
H         -9.74808       -1.50547        0.75335
C         -8.21634       -0.71498        2.05135
H         -8.76003       -0.94230        2.96377
C         -1.76465        3.02991       -4.27458
H         -2.78768        2.63138       -4.23895
H         -1.63267        3.50314       -5.25394
H         -1.04313        2.21496       -4.18069
C         -2.56139        5.21206       -3.29755
H         -2.43520        5.92862       -2.48020
H         -2.41360        5.73294       -4.24920
H         -3.58999        4.83556       -3.26770
C         -0.12447        4.58387       -3.13634
H          0.58469        3.75614       -3.06118
H          0.08343        5.14186       -4.05538
H          0.01950        5.25769       -2.28425
H         -4.88572       -2.07473       -0.65765
O         -4.07309       -1.55971       -0.78095
P         -2.73504       -2.46674       -0.23983
O         -3.03923       -2.91417        1.20905
O         -2.57706       -3.65505       -1.19753
O         -1.64367       -1.38279       -0.32094
K         -1.93865       -0.73771        2.27714
K         -2.37908        0.02388       -2.41730
K         -2.38592       -5.40968        0.68859
P          1.35811       -1.31671       -0.99668
C          3.16524       -1.35698       -1.35944
C          0.70483       -1.60324       -2.69885
C          1.13094       -2.89452       -0.06939
C          4.01947       -0.19439       -1.54208
C          3.96308       -2.49657       -1.69848
C          1.18034       -0.76134       -3.72092
C         -0.33053       -2.50737       -2.98219
C          0.93865       -2.80186        1.31622
C          1.22821       -4.16683       -0.65109
Fe         4.82849       -1.44013       -0.13493
C          5.30540       -0.64888       -1.98824
C          3.72556        1.20918       -1.27837
C          5.26381       -2.06326       -2.08051
H          3.63862       -3.52504       -1.63589
H          1.96148       -0.03687       -3.50935
C          0.64087       -0.83097       -5.00595
C         -0.86162       -2.57826       -4.27627
H         -0.78605       -3.11248       -2.20445
H          0.87313       -1.81893        1.77339
C          0.87455       -3.94539        2.11374
C          1.17129       -5.31783        0.14276
H          1.35454       -4.26620       -1.72435
C          4.63014       -0.65736        1.76858
H          6.15691       -0.01001       -2.17327
O          4.71945        2.07286       -1.59750
N          2.64865        1.71036       -0.78317
H          6.09454       -2.70536       -2.34169
H          1.02146       -0.17611       -5.78522
C         -0.38101       -1.74451       -5.29025
H         -1.66289       -3.28555       -4.47460
H          0.75052       -3.84856        3.18962
C          1.00277       -5.21171        1.52899
H          1.28488       -6.29530       -0.32044
H          3.94359        0.13616        2.02576
C          5.97021       -0.48902        1.30446
C          4.34191       -2.05597        1.78561
C          4.25225        3.40240       -1.24911
C          2.81282        3.17767       -0.69912
H         -0.79240       -1.80737       -6.29439
H          0.99888       -6.10473        2.15037
H          6.47459        0.45479        1.14271
C          6.50713       -1.78295        1.03342
C          5.50074       -2.75061        1.32933
H          3.39743       -2.51008        2.04709
H          4.93421        3.81427       -0.50131
H          4.28200        4.01620       -2.15225
H          2.06443        3.63222       -1.35429
C          2.60316        3.68932        0.71010
H          7.48911       -1.99069        0.62903
H          5.58685       -3.82030        1.19148
C          1.71256        4.73538        0.96171
C          3.30173        3.11596        1.77923
C          1.51315        5.19599        2.26523
H          1.15827        5.17671        0.13749
C          3.10061        3.56711        3.08250
H          3.99723        2.30349        1.58593
C          2.20161        4.60858        3.32869
H          0.81520        6.00828        2.44932
H          3.63494        3.10129        3.90550
H          2.04004        4.95955        4.34388
125
IN6-1Cu	Energy: -2465744.6308113
Cu        -1.06970        0.33016        0.37134
Fe        -4.77903       -1.32793       -0.57272
P         -1.45051       -1.83475        0.25670
C         -3.23711       -2.04353        0.56704
C         -4.06869       -1.12281        1.32696
C         -5.39468       -1.66642        1.38320
H         -6.23951       -1.18675        1.85620
C         -5.39887       -2.89442        0.67196
H         -6.26397       -3.51855        0.49182
C         -4.08515       -3.13079        0.17765
H         -3.78617       -3.96913       -0.43449
C         -4.00016       -0.10087       -2.04577
H         -2.97609        0.24344       -2.06233
C         -5.07292        0.55720       -1.37282
H         -4.98830        1.47112       -0.79880
C         -6.25228       -0.23056       -1.53239
H         -7.22424       -0.01766       -1.10709
C         -5.90891       -1.38063       -2.30682
H         -6.57690       -2.19059       -2.56950
C         -4.51842       -1.30084       -2.62258
H         -3.94336       -2.04115       -3.16292
O         -4.56988        0.65245        2.82010
C         -3.69750        0.16125        1.90928
N         -2.64023        0.86066        1.67117
C         -2.64077        2.00233        2.61441
C         -4.09476        1.98620        3.14907
H         -4.73053        2.71088        2.62942
H         -4.17933        2.12095        4.22791
C         -0.67041       -2.94495        1.49508
C         -1.33219       -3.31562        2.67508
H         -2.37733       -3.05796        2.82088
C         -0.64574       -4.01621        3.67157
H         -1.16810       -4.30391        4.58018
C          0.70171       -4.34513        3.50334
H          1.23085       -4.88099        4.28685
C          1.36808       -3.97903        2.32894
H          2.42587       -4.17925        2.18308
C          0.68275       -3.28579        1.32936
H          1.22403       -2.98720        0.43250
C         -1.20909       -2.68158       -1.36163
C         -0.95644       -1.87187       -2.48112
H         -0.83182       -0.80025       -2.34300
C         -0.88216       -2.43940       -3.75782
H         -0.71199       -1.80052       -4.62064
C         -1.04946       -3.81998       -3.92520
H         -1.02654       -4.25665       -4.92070
C         -1.26194       -4.63805       -2.80515
H         -1.39517       -5.70997       -2.93029
C         -1.33262       -4.07141       -1.52766
H         -1.49027       -4.70820       -0.66116
H         -1.93327        1.75526        3.41652
C         -2.24947        3.33345        2.01664
C         -1.67408        4.30565        2.84436
C         -2.51213        3.64273        0.67727
C         -1.38098        5.57679        2.34899
H         -1.44582        4.06189        3.87972
C         -2.21848        4.91435        0.18172
H         -2.90993        2.87638        0.01830
C         -1.65826        5.88519        1.01404
H         -0.93723        6.32302        3.00227
H         -2.41260        5.14196       -0.86141
H         -1.43192        6.87358        0.62388
O          4.87877        0.71879       -0.15642
O         -1.17279        1.29777       -1.58967
O         -0.23434        3.16906       -2.55539
N          0.34114        1.77886        0.68446
C          1.01378        2.27682        1.71040
C         -0.38655        2.29480       -1.52245
C          0.44527        0.43429        3.34244
H         -0.25462        0.00259        2.63364
C          4.39107        1.39397       -1.08401
C          2.41484        1.32207       -2.61024
H          1.67875        0.72739       -3.14357
H          2.21979        2.38649       -2.56794
C         -1.06741        3.12704       -3.75651
C          4.69779        2.84685       -1.17559
C          1.13194        1.63137        3.00500
C          0.39964        2.60330       -0.40551
C          1.22435        3.83738       -0.12156
H          2.09603        3.92937       -0.77958
H          0.63130        4.74963       -0.24721
C          1.64415        3.61736        1.35942
H          2.73517        3.60403        1.47696
H          1.26189        4.40578        2.02033
C          3.45790        0.72374       -2.01294
H          3.53470       -0.36064       -2.01307
C          5.08448        3.51861       -0.00235
H          5.16149        2.95261        0.92031
C          0.64571       -0.19898        4.56551
H          0.11137       -1.12232        4.77524
C          4.63408        3.55934       -2.38529
H          4.38542        3.04036       -3.30439
C          1.99616        2.17401        3.98749
H          2.52622        3.09869        3.78183
C          1.52049        0.34591        5.51344
H          1.67327       -0.14505        6.46993
C          2.18242        1.54121        5.21562
H          2.85289        1.98576        5.94659
C          4.91981        4.92367       -2.41158
H          4.87667        5.46611       -3.35146
C          5.26457        5.58983       -1.23296
H          5.47677        6.65507       -1.25414
C          5.35181        4.88378       -0.02826
H          5.63224        5.39925        0.88581
C         -0.85569        1.81735       -4.52821
H          0.21063        1.66380       -4.72563
H         -1.37468        1.87169       -5.49168
H         -1.24198        0.96586       -3.96688
C         -0.53569        4.31184       -4.56750
H         -0.64051        5.24046       -3.99768
H         -1.09067        4.41150       -5.50597
H          0.52472        4.17046       -4.80149
C         -2.54215        3.33999       -3.39704
H         -2.91424        2.53435       -2.76332
H         -3.14501        3.37279       -4.31118
H         -2.66994        4.29297       -2.87420
H          5.33240       -1.10804       -0.66714
O          5.37617       -2.02721       -1.00237
P          4.05064       -2.86792       -0.41145
O          4.18975       -2.79623        1.12689
O          4.26672       -4.28222       -0.98711
O          2.77307       -2.16744       -0.93809
K          2.61650       -0.59971        1.31635
K          2.18127       -4.10441       -2.57036
K          6.38788       -4.33116        0.69942
120
IN5Ru	Energy: -2505567.3436735
Ru        -1.25469        0.21106       -0.04146
Cl         0.24313        1.31613       -1.77377
Cl        -1.17485        2.20939        1.84429
P         -3.18857        1.09191       -0.92164
P         -1.31503       -1.52399       -1.48195
N         -2.11850       -0.82017        1.69292
N          0.54062       -0.59683        1.10201
C         -3.72967        0.34270       -2.54762
C         -2.53064        0.16856       -3.50167
C         -1.69960       -1.11154       -3.27361
C          1.80511       -0.54148        0.65781
C          2.87696       -1.03270        1.39681
C          2.61557       -1.61440        2.63263
C          1.30104       -1.65803        3.09867
C          0.27360       -1.12933        2.31457
C         -1.15757       -1.00615        2.82305
C         -3.26804        2.89831       -1.28131
C         -2.14227        3.71645       -1.12239
C         -2.23081        5.08151       -1.41000
C         -3.43309        5.63713       -1.84685
C         -4.56343        4.82647       -1.99328
C         -4.48096        3.46511       -1.70909
C         -4.67035        0.86818        0.17360
C         -4.59435        1.40385        1.47423
C         -5.62925        1.19640        2.38693
C         -6.76073        0.46146        2.01926
C         -6.85583       -0.05267        0.72585
C         -5.81984        0.15108       -0.19169
C         -2.54830       -2.88996       -1.18146
C         -3.72387       -2.62803       -0.46212
C         -4.68896       -3.61870       -0.26288
C         -4.49356       -4.89700       -0.78545
C         -3.33628       -5.16985       -1.52073
C         -2.37660       -4.17696       -1.72051
C          0.28309       -2.44516       -1.54802
C          0.53530       -3.48373       -0.63502
C          1.78924       -4.08967       -0.57401
C          2.81503       -3.66181       -1.42016
C          2.58453       -2.60990       -2.30805
C          1.33119       -1.99819       -2.36607
H         -2.89797       -0.25228        2.02562
H         -2.50404       -1.72280        1.42244
H         -4.19938       -0.62895       -2.35895
H         -4.48765        0.99243       -2.99623
H         -1.86931        1.03641       -3.42803
H         -2.90237        0.13741       -4.53365
H         -2.21319       -1.98507       -3.69264
H         -0.74768       -1.00663       -3.79871
H          1.95095       -0.08421       -0.31162
H          3.87824       -0.92561        1.00191
H          3.42234       -2.01607        3.23986
H          1.08239       -2.08643        4.07003
H         -1.18382       -0.05328        3.36432
H         -1.20985        3.29602       -0.76992
H         -1.35160        5.70678       -1.28239
H         -3.49577        6.70013       -2.06633
H         -5.50695        5.25518       -2.32160
H         -5.37087        2.84638       -1.80229
H         -3.71283        1.97223        1.76580
H         -5.55092        1.61501        3.38700
H         -7.56478        0.29962        2.73235
H         -7.73834       -0.61078        0.42298
H         -5.92107       -0.25997       -1.19067
H         -3.91262       -1.63429       -0.07630
H         -5.59097       -3.37901        0.29424
H         -5.23790       -5.67324       -0.63015
H         -3.18028       -6.15954       -1.94206
H         -1.48254       -4.40895       -2.29140
H         -0.25142       -3.82419        0.03199
H          1.96480       -4.89356        0.13607
H          3.79203       -4.13615       -1.37931
H          3.38718       -2.24503       -2.94220
H          1.19056       -1.13820       -3.01102
C         -1.62285       -2.14264        3.76680
C         -3.02353       -1.84818        4.32842
C         -1.56945       -3.52938        3.10244
H         -0.93280       -2.14844        4.62006
H         -3.79302       -1.89504        3.54814
H         -3.29229       -2.58469        5.09351
H         -3.06907       -0.85201        4.78398
H         -1.83300       -4.31024        3.82421
H         -2.28128       -3.61266        2.27027
H         -0.57069       -3.74956        2.71102
O          2.61622        3.64918        0.05008
O          3.92365        2.10279        1.09887
N          4.32361        0.67017       -1.09718
C          5.60600        0.72038       -1.14458
C          3.33669        2.67590        0.03369
C          7.83820       -0.36227       -0.77831
H          8.31654        0.60894       -0.86181
C          3.70840        2.61986        2.46476
C          6.44499       -0.47109       -0.90746
C          3.77755        2.01952       -1.28297
C          4.93196        2.85597       -1.90567
H          4.86790        2.80038       -2.99771
H          4.89550        3.90945       -1.61822
C          6.18006        2.10728       -1.40769
H          7.00616        2.10182       -2.12621
H          6.56400        2.52532       -0.46652
C          8.61973       -1.49220       -0.52952
H          9.69682       -1.39040       -0.42752
C          5.85253       -1.74137       -0.78858
H          4.77796       -1.82426       -0.89652
C          8.02082       -2.74720       -0.41133
H          8.62968       -3.62662       -0.21907
C          6.63264       -2.86646       -0.54267
H          6.15924       -3.84105       -0.45117
C          4.16838        4.07905        2.54979
H          5.19039        4.17709        2.16463
H          4.16575        4.39961        3.59771
H          3.50933        4.73248        1.97781
C          4.61909        1.71919        3.30203
H          4.31781        0.67289        3.19837
H          4.55260        1.99906        4.35888
H          5.66171        1.81405        2.97910
C          2.24130        2.44495        2.85667
H          1.57369        3.01007        2.20653
H          2.09615        2.78493        3.88884
H          1.94986        1.39292        2.79864
H          2.88214        1.98597       -1.90623
107
IN5Cu	Energy: -2200227.6095024
Cu        -0.06649       -0.54453        0.08042
Fe         3.73172       -1.20264       -1.43480
P          1.72823        0.40884        0.93312
C          3.11252       -0.68579        0.45671
C          3.02873       -2.12011        0.23602
C          4.35145       -2.60436       -0.03995
H          4.59838       -3.62944       -0.27659
C          5.23972       -1.49748       -0.00850
H          6.29822       -1.52991       -0.22965
C          4.48899       -0.32747        0.29806
H          4.87884        0.67872        0.36269
C          2.33965       -0.55556       -2.82403
H          1.35823       -0.18215       -2.56267
C          2.66309       -1.92725       -3.05044
H          1.97163       -2.75744       -2.98323
C          4.06300       -2.02162       -3.31033
H          4.61911       -2.93394       -3.48153
C          4.60994       -0.70442       -3.24610
H          5.65398       -0.44429       -3.36161
C          3.54770        0.20006       -2.94553
H          3.64846        1.26518       -2.78908
O          2.05202       -4.28418        0.21482
C          1.83300       -2.94974        0.17748
N          0.60763       -2.55548        0.09026
C         -0.25256       -3.75856        0.16598
C          0.76522       -4.90795       -0.04603
H          0.76752       -5.26992       -1.07958
H          0.64733       -5.74556        0.64224
C          1.85638        0.45183        2.77059
C          2.39741       -0.63269        3.47844
H          2.84980       -1.46304        2.94458
C          2.36298       -0.65225        4.87557
H          2.79094       -1.49560        5.41081
C          1.79523        0.41060        5.58118
H          1.77816        0.39776        6.66735
C          1.25969        1.49671        4.88061
H          0.83035        2.33565        5.42405
C          1.28255        1.52076        3.48374
H          0.82455        2.34532        2.94158
C          2.34752        2.04428        0.35844
C          1.95808        2.46933       -0.92082
H          1.25271        1.87634       -1.49066
C          2.46664        3.65486       -1.45806
H          2.16248        3.96500       -2.45430
C          3.36205        4.43528       -0.71635
H          3.77666        5.34592       -1.14199
C          3.73862        4.02707        0.57069
H          4.44343        4.62103        1.14712
C          3.23575        2.83556        1.10408
H          3.54046        2.52094        2.09779
H         -0.66739       -3.79760        1.18082
C         -1.39261       -3.79132       -0.82505
C         -2.54702       -4.51969       -0.51137
C         -1.29752       -3.16506       -2.07217
C         -3.58695       -4.63417       -1.43481
H         -2.63592       -4.98993        0.46568
C         -2.33598       -3.28220       -2.99770
H         -0.42706       -2.55675       -2.29954
C         -3.48078       -4.01737       -2.68501
H         -4.47635       -5.20392       -1.17986
H         -2.25039       -2.79281       -3.96229
H         -4.28626       -4.10834       -3.40840
O         -0.63477        0.35289       -1.81589
O         -2.60465        0.89192       -2.89317
N         -2.10177       -0.79437        0.22942
C         -2.96522       -1.39678        1.02043
C         -1.91079        0.26687       -1.88122
C         -1.33770       -1.89396        2.88801
H         -0.51483       -1.51380        2.29052
C         -1.95680        1.20472       -4.17324
C         -2.64448       -1.93240        2.33412
C         -2.69954       -0.35567       -0.92817
C         -4.18407       -0.62685       -0.91262
H         -4.77513        0.29920       -0.85948
H         -4.51562       -1.17606       -1.79976
C         -4.34966       -1.45812        0.39016
H         -5.12554       -1.05210        1.04934
H         -4.61852       -2.50112        0.17763
C         -1.08317       -2.34718        4.17956
H         -0.06996       -2.28845        4.56844
C         -3.66848       -2.48470        3.13982
H         -4.67926       -2.55271        2.75082
C         -2.11615       -2.87325        4.96506
H         -1.91690       -3.23090        5.97088
C         -3.40532       -2.94626        4.42905
H         -4.21529       -3.36573        5.01985
C         -0.82326        2.23071       -4.01193
H         -1.09498        2.99616       -3.27907
H         -0.62696        2.71111       -4.97756
H          0.09352        1.75537       -3.66344
C         -3.10347        1.80819       -4.99047
H         -3.96355        1.13154       -5.00685
H         -2.78226        1.99166       -6.02030
H         -3.42193        2.77227       -4.57106
C         -1.46062       -0.08967       -4.82195
H         -0.71681       -0.57445       -4.18517
H         -0.99718        0.12919       -5.78991
H         -2.29614       -0.77742       -4.98566
H         -0.82195        2.03938       -0.78790
O         -1.09600        2.97364       -0.72758
P         -1.84534        3.35407        0.74699
O         -0.75506        3.17169        1.83329
O         -3.02545        2.37543        0.88828
O         -2.21954        4.81214        0.45381
K          0.34930        5.41463        0.86962
K         -3.87580        3.28033       -1.47797
K         -2.08005        1.15193        3.00770
107
IN5'Cu	Energy: -2200226.9162550
Cu        -0.75691       -0.13269       -0.20042
O         -1.50816       -1.95724       -1.24839
O         -2.82814       -3.75422       -0.68403
N         -1.81806       -0.96459        1.34952
C         -2.12419       -0.69564        2.60495
C         -2.24789       -2.53893       -0.39047
C         -0.86027        1.47733        2.76202
H         -0.79658        1.51543        1.67903
C         -3.43330       -3.98132       -2.00015
C         -1.56549        0.40752        3.36767
C         -2.47340       -2.09385        0.90688
C         -3.40170       -2.64071        1.96948
H         -3.25167       -3.70727        2.16443
H         -4.45311       -2.51909        1.67911
C         -3.05553       -1.75010        3.19386
H         -2.55494       -2.32544        3.98928
H         -3.93703       -1.29236        3.65356
C         -0.27873        2.48040        3.53198
H          0.24440        3.29602        3.04076
C         -1.69090        0.42390        4.77779
H         -2.25533       -0.35794        5.27699
C         -0.39175        2.46597        4.92830
H          0.05157        3.25870        5.52366
C         -1.10919        1.43583        5.54215
H         -1.22538        1.42269        6.62262
C         -2.35533       -4.29796       -3.04603
H         -1.75821       -5.16176       -2.72299
H         -2.82214       -4.56751       -3.99984
H         -1.70624       -3.43405       -3.20777
C         -4.32984       -5.19784       -1.76407
H         -5.09024       -4.97051       -1.01063
H         -4.83071       -5.49105       -2.69254
H         -3.73646       -6.04612       -1.40648
C         -4.26350       -2.76262       -2.41636
H         -3.61751       -1.90309       -2.61065
H         -4.82949       -2.98780       -3.32624
H         -4.97470       -2.50484       -1.62381
H          3.21442       -5.13226        1.00562
O          2.44956       -4.54376        0.90631
P          2.97594       -2.93898        1.10012
O          3.25696       -2.69699        2.60543
O          4.23928       -2.79205        0.24336
O          1.71712       -2.18735        0.62296
K          0.87732       -1.65340        3.06451
K          0.51447       -3.80947       -1.04353
K          5.67931       -1.75258        2.10695
P          1.23940        0.38913       -1.01501
C          1.03401        1.93670       -1.99644
C          1.72613       -0.76548       -2.36950
C          2.76265        0.76271       -0.04462
C         -0.22923        2.47546       -2.47617
C          2.06169        2.73236       -2.59673
C          0.87009       -0.83446       -3.48400
C          2.80374       -1.65973       -2.27573
C          2.59898        1.06655        1.31466
C          4.04592        0.85291       -0.60284
Fe         0.79591        3.91688       -1.45191
C          0.05715        3.57370       -3.35459
C         -1.58774        2.08085       -2.12384
C          1.46525        3.72662       -3.42218
H          3.12135        2.61696       -2.42084
H          0.01581       -0.16738       -3.55551
C          1.09245       -1.77268       -4.49266
C          3.02574       -2.59332       -3.29584
H          3.43765       -1.69619       -1.39517
H          1.60535        1.01425        1.75126
C          3.67797        1.48272        2.09657
C          5.13121        1.27367        0.17302
H          4.20451        0.60162       -1.64641
C         -0.11591        4.31131        0.36014
H         -0.68760        4.19162       -3.83522
O         -2.56778        2.73007       -2.79680
N         -1.95570        1.19873       -1.26104
H          1.99259        4.50055       -3.96394
H          0.42374       -1.81152       -5.34835
C          2.17551       -2.65504       -4.40387
H          3.86644       -3.27656       -3.20633
H          3.52101        1.74333        3.14058
C          4.95057        1.59946        1.52283
H          6.11261        1.36979       -0.28531
H         -0.85325        3.66521        0.81540
C         -0.38010        5.36765       -0.56410
C          1.29853        4.22440        0.53687
C         -3.83059        2.26464       -2.25177
C         -3.43258        1.11722       -1.28066
H          2.35616       -3.37804       -5.19510
H          5.78617        1.96839        2.11398
H         -1.35351        5.66069       -0.93527
C          0.87103        5.92926       -0.95892
C          1.90796        5.22188       -0.28003
H          1.82367        3.49990        1.14109
H         -4.30692        3.10470       -1.73871
H         -4.45750        1.93905       -3.08392
H         -3.69859        0.14009       -1.69552
C         -4.03407        1.23938        0.10247
H          1.01063        6.72148       -1.68267
H          2.97117        5.38545       -0.39573
C         -4.92870        0.27616        0.57583
C         -3.69849        2.32109        0.92531
C         -5.48012        0.39096        1.85401
H         -5.18279       -0.57388       -0.05188
C         -4.23806        2.43436        2.20529
H         -3.00045        3.07076        0.56187
C         -5.13192        1.46719        2.67303
H         -6.17691       -0.36297        2.21044
H         -3.95469        3.26863        2.84039
H         -5.55427        1.55339        3.67015
128
IN5-2Ru	Energy: -2962220.4711931
Ru        -1.42278       -0.02687       -0.33953
Cl        -3.54647       -3.85291        0.17835
P         -0.52102       -0.95218        1.65090
P         -1.85844        1.86464        0.90044
N         -3.41229       -0.79642       -0.18474
N         -2.24787        0.37568       -2.34259
C          0.47763        0.23553        2.71894
C          0.76904        1.60504        2.10228
C         -0.41750        2.55535        1.86788
C         -1.57738        0.95396       -3.36051
C         -2.00688        0.91610       -4.67904
C         -3.18854        0.23342       -4.97210
C         -3.87696       -0.37577       -3.93128
C         -3.39074       -0.29319       -2.61907
C         -4.08856       -1.01849       -1.49634
C          0.60203       -2.38778        1.34598
C          1.99770       -2.25754        1.35833
C          2.80357       -3.38560        1.18072
C          2.22682       -4.64297        0.99828
C          0.83311       -4.76911        0.97220
C          0.01661       -3.64942        1.13541
C         -1.58280       -1.72078        2.97069
C         -2.97586       -1.79320        2.93802
C         -3.68888       -2.39067        3.98006
C         -3.01686       -2.91895        5.07847
C         -1.62027       -2.85487        5.12790
C         -0.91265       -2.26979        4.08175
C         -3.15381        1.61391        2.22043
C         -2.83902        1.32977        3.55597
C         -3.84215        1.07152        4.49200
C         -5.18297        1.07959        4.11040
C         -5.51661        1.37802        2.78732
C         -4.51173        1.65452        1.86004
C         -2.61651        3.37335        0.13335
C         -3.26898        3.28807       -1.10181
C         -3.88648        4.40883       -1.66359
C         -3.86279        5.63083       -0.99028
C         -3.22946        5.72204        0.25312
C         -2.61611        4.60193        0.81215
H         -3.36701       -1.76666        0.20918
H         -4.01045       -0.24553        0.42741
H         -0.04536        0.31369        3.67733
H          1.43597       -0.24972        2.91915
H          1.34003        1.42733        1.19278
H          1.46788        2.12837        2.76904
H         -0.80750        2.94674        2.81490
H         -0.05749        3.41513        1.29615
H         -0.65364        1.44361       -3.09281
H         -1.41937        1.40237       -5.45082
H         -3.55918        0.16874       -5.99098
H         -4.78720       -0.93251       -4.12409
H         -3.94776       -2.09562       -1.67264
H          2.48280       -1.28696        1.42365
H          3.87851       -3.22853        1.19268
H          2.85338       -5.52480        0.87749
H          0.37134       -5.74217        0.82601
H         -1.06499       -3.76344        1.09715
H         -3.53112       -1.37668        2.11592
H         -4.77175       -2.44186        3.91828
H         -3.57146       -3.38716        5.88762
H         -1.08212       -3.27369        5.97443
H          0.17318       -2.25567        4.11757
H         -1.80747        1.28965        3.88113
H         -3.56677        0.83678        5.51607
H         -5.96112        0.86185        4.83648
H         -6.55750        1.40995        2.47637
H         -4.78989        1.94844        0.85415
H         -3.28735        2.34317       -1.62838
H         -4.38541        4.32298       -2.62554
H         -4.33976        6.50500       -1.42529
H         -3.21318        6.66805        0.78793
H         -2.13324        4.68983        1.78037
C         -5.62925       -0.78112       -1.45996
C         -6.26680       -1.44863       -0.22930
C         -6.03163        0.69716       -1.56762
H         -6.02823       -1.29873       -2.34301
H         -6.06377       -0.87908        0.68694
H         -7.35561       -1.48367       -0.35001
H         -5.88263       -2.46312       -0.08250
H         -7.12172        0.79785       -1.51977
H         -5.61341        1.28581       -0.74683
H         -5.69226        1.15392       -2.50357
O         -1.01523       -1.86704       -1.42711
C          0.10393       -1.90188       -1.95620
O          0.49710       -2.83604       -2.79090
C          1.13827       -0.84975       -1.69409
C         -0.40172       -3.92379       -3.28701
N          0.51301        0.40284       -1.17165
C          2.00715       -0.43000       -2.88725
H          1.79884       -1.18257       -0.87982
C         -0.77402       -4.85563       -2.13987
C          0.49765       -4.61348       -4.31232
C         -1.62822       -3.30008       -3.95652
C          1.31541        1.37178       -1.49368
H          2.87966       -1.07670       -2.99379
H          1.42498       -0.46242       -3.81688
C          2.38985        0.99934       -2.48446
O          2.87089        0.38460        0.35156
H          0.12908       -5.20611       -1.63308
H         -1.30267       -5.72353       -2.55060
H         -1.43410       -4.37527       -1.41331
H          0.79092       -3.91713       -5.10534
H         -0.03621       -5.45559       -4.76397
H          1.40345       -4.99397       -3.82982
H         -2.31203       -2.88742       -3.21574
H         -2.15817       -4.07597       -4.51927
H         -1.32957       -2.50963       -4.65468
C          1.21488        2.78990       -1.07139
H          3.38236        0.99037       -1.99864
H          2.39896        1.71128       -3.32083
P          4.42263        0.35125        0.36668
C          0.15378        3.60290       -1.48383
C          2.26996        3.35275       -0.32632
O          5.00744        1.68145        0.99718
O          4.97332        0.24714       -1.12916
O          4.96684       -0.88919        1.17837
K          6.58648        0.46679        2.67494
K          6.52418       -1.79174       -0.68307
K          6.64461        2.23877       -0.93120
H         -0.66638        3.18420       -2.05251
C          0.12188        4.95943       -1.14907
H          3.07822        2.71824        0.03105
C          2.21993        4.70250        0.01899
Cl         8.78042        0.24886        0.33664
H         -0.72420        5.56517       -1.45953
C          1.15287        5.51170       -0.39092
H          3.01934        5.12094        0.62598
H          1.12481        6.56308       -0.11540
111
IN5-2cRu	Energy: -2733710.2913636
Ru        -0.91244        0.01988       -0.02793
P         -1.60691        1.99017       -1.08403
P         -2.04906       -1.22031       -1.55006
N         -2.29239       -0.04866        1.60950
N         -0.22968       -1.71371        1.07268
C         -2.14187        1.78057       -2.86503
C         -1.36557        0.70847       -3.64681
C         -1.80405       -0.73545       -3.35365
C          0.78337       -2.51242        0.67489
C          1.16716       -3.64276        1.38457
C          0.49551       -3.95760        2.56519
C         -0.53925       -3.12773        2.98218
C         -0.90079       -2.01651        2.21059
C         -2.00731       -1.08945        2.64879
C         -0.29571        3.29203       -1.20719
C         -0.36598        4.48772       -0.47446
C          0.65041        5.44035       -0.56849
C          1.73944        5.22772       -1.41613
C          1.81327        4.04192       -2.15007
C          0.81857        3.06931       -2.03316
C         -3.04231        2.89410       -0.35463
C         -3.07042        3.05674        1.03831
C         -4.16470        3.64058        1.67700
C         -5.25002        4.08948        0.92292
C         -5.22347        3.96400       -0.46936
C         -4.12944        3.37446       -1.10621
C         -3.89923       -1.26726       -1.46232
C         -4.58945       -0.22686       -0.82208
C         -5.98562       -0.19725       -0.79483
C         -6.71661       -1.21360       -1.40967
C         -6.04351       -2.24543       -2.07044
C         -4.64907       -2.26829       -2.10474
C         -1.52092       -2.98924       -1.57063
C         -2.23545       -4.00454       -0.91678
C         -1.72375       -5.30148       -0.84557
C         -0.48736       -5.60232       -1.42083
C          0.24043       -4.59266       -2.05311
C         -0.26534       -3.29481       -2.12344
H         -2.30499        0.82789        2.17167
H         -3.24434       -0.17353        1.27545
H         -3.20537        1.51410       -2.85041
H         -2.05438        2.75582       -3.35528
H         -0.29680        0.78689       -3.45502
H         -1.52213        0.88644       -4.71918
H         -2.75980       -0.95295       -3.84548
H         -1.06287       -1.42071       -3.77045
H          1.28874       -2.24088       -0.24327
H          1.96205       -4.27154        0.99489
H          0.76903       -4.83119        3.15049
H         -1.07748       -3.33680        3.89957
H         -1.63104       -0.51094        3.50668
H         -1.21091        4.68247        0.17683
H          0.58431        6.35184        0.01883
H          2.52053        5.97929       -1.50004
H          2.64535        3.85960       -2.82784
H          0.94943        2.13541       -2.56092
H         -2.24992        2.72958        1.66686
H         -4.14301        3.70927        2.76063
H         -6.11038        4.53837        1.41255
H         -6.05767        4.32482       -1.06597
H         -4.14032        3.29425       -2.18750
H         -4.04548        0.58916       -0.36435
H         -6.48905        0.62638       -0.29647
H         -7.80274       -1.19952       -1.38421
H         -6.60558       -3.03349       -2.56460
H         -4.14295       -3.07283       -2.62994
H         -3.19621       -3.79059       -0.46436
H         -2.29530       -6.07565       -0.34015
H         -0.09081       -6.61282       -1.36519
H          1.22171       -4.80008       -2.47156
H          0.36353       -2.51183       -2.53269
C         -3.29486       -1.81523        3.13366
C         -4.37101       -0.81296        3.58478
C         -3.85672       -2.80158        2.10040
H         -3.00082       -2.38763        4.02342
H         -4.84288       -0.31734        2.72608
H         -5.16547       -1.34278        4.12300
H         -3.95002       -0.03026        4.22252
H         -4.75101       -3.29688        2.49543
H         -4.15286       -2.28704        1.17836
H         -3.12711       -3.57427        1.83758
O          4.34799        2.46795        1.53684
C          3.24340        1.97647        1.96319
H          0.19125        1.14084        1.24836
C          2.00005        2.37581        1.46192
C          3.39604        0.82937        2.94867
Cl        -2.07575        1.91681        4.06149
C          0.63849        1.99686        1.89423
H          2.05470        3.19760        0.74887
C          2.46906       -0.21732        3.11631
C          4.62432        0.73328        3.63060
H         -0.07243        2.81215        1.76479
H          0.52007        1.63430        2.91574
C          2.75840       -1.31058        3.94084
H          1.53407       -0.21575        2.57302
C          4.91370       -0.35324        4.45665
H          5.34768        1.52596        3.47295
C          3.98076       -1.38589        4.61518
H          2.02185       -2.10145        4.04961
H          5.86489       -0.39402        4.98261
H          4.19868       -2.22904        5.26653
O          0.61973       -0.09728       -1.57453
P          2.16044       -0.28382       -1.65242
O          2.61532       -1.74890       -1.81528
O          2.73013        0.09861       -0.14191
O          2.82192        0.67102       -2.66232
K          4.45073       -1.22293       -3.67368
K          4.67776        2.12058       -1.04076
K          4.55019       -1.55617        0.72033
Cl         6.48378       -0.51848       -1.50444
H          2.33147        0.90902        0.29109
111
IN5-2bRu	Energy: -2733712.0282596
Ru         0.83328        0.22120       -0.35525
P          1.37625       -1.39036       -1.93721
P          2.61301        1.44439       -0.97228
N          1.68573       -0.61762        1.45430
N          0.15461        1.62658        1.24613
C          1.58477       -0.65059       -3.64523
C          1.98932        0.83540       -3.71130
C          3.12391        1.27063       -2.76546
C         -0.53236        2.76160        1.02976
C         -1.25213        3.39610        2.03916
C         -1.30685        2.79545        3.29797
C         -0.59153        1.61905        3.51881
C          0.17548        1.08031        2.48169
C          1.09579       -0.09279        2.72598
C          0.16562       -2.74025       -2.31123
C          0.45435       -4.10339       -2.15073
C         -0.48875       -5.07130       -2.50174
C         -1.72794       -4.69440       -3.01953
C         -2.02072       -3.33863       -3.17841
C         -1.08769       -2.36590       -2.82323
C          2.95017       -2.29206       -1.60566
C          3.01412       -3.04578       -0.42083
C          4.20646       -3.64815       -0.01977
C          5.35897       -3.50782       -0.79781
C          5.30202       -2.77938       -1.98785
C          4.10615       -2.18076       -2.39327
C          4.26691        1.30594       -0.14874
C          4.71011        0.03810        0.26273
C          5.95393       -0.12312        0.87457
C          6.78262        0.98106        1.07687
C          6.36839        2.24232        0.64246
C          5.12439        2.40454        0.03026
C          2.17566        3.22912       -0.80126
C          2.34561        3.89417        0.42382
C          1.88044        5.19709        0.59932
C          1.22116        5.85301       -0.44269
C          1.03321        5.19569       -1.66030
C          1.50454        3.89344       -1.83898
H          1.57355       -1.65372        1.54345
H          2.68966       -0.45980        1.47522
H          2.27304       -1.28627       -4.21320
H          0.60653       -0.75576       -4.12031
H          1.09054        1.42042       -3.50598
H          2.29811        1.05446       -4.74219
H          3.94760        0.55018       -2.77846
H          3.54386        2.23507       -3.07387
H         -0.50836        3.14338        0.02005
H         -1.77308        4.32338        1.82310
H         -1.88733        3.24010        4.10283
H         -0.62069        1.11670        4.47938
H          0.50518       -0.91842        3.13183
H          1.41038       -4.42384       -1.75516
H         -0.25041       -6.12212       -2.36295
H         -2.45969       -5.45088       -3.29101
H         -2.98250       -3.02803       -3.58099
H         -1.35839       -1.32311       -2.94339
H          2.14436       -3.17794        0.21876
H          4.21193       -4.21253        0.90836
H          6.29304       -3.96690       -0.48437
H          6.19039       -2.67105       -2.60464
H          4.09685       -1.62173       -3.32262
H          4.09915       -0.83781        0.08861
H          6.26546       -1.11623        1.18424
H          7.74796        0.86010        1.56071
H          7.01439        3.10553        0.77945
H          4.82282        3.39275       -0.30049
H          2.83459        3.38898        1.24927
H          2.02564        5.69484        1.55429
H          0.85560        6.86720       -0.30619
H          0.51989        5.69695       -2.47701
H          1.32273        3.39174       -2.78181
C          2.17868        0.26178        3.79126
C          3.12002       -0.92159        4.06470
C          2.97378        1.52980        3.44226
H          1.62102        0.46072        4.71656
H          3.82567       -1.07127        3.23784
H          3.71567       -0.71886        4.96261
H          2.57040       -1.85857        4.18881
H          3.70182        1.74718        4.23181
H          3.53715        1.40712        2.51045
H          2.32144        2.40373        3.33533
O         -4.62727       -1.23478        0.78083
C         -3.65247       -2.01369        1.16549
H         -2.12762       -4.35542        1.63966
C         -2.96155       -2.84769        0.30298
C         -3.26861       -1.87189        2.61957
Cl         1.25473       -3.51932        2.45519
C         -1.99430       -3.96574        0.62483
H         -3.34604       -2.86073       -0.71977
C         -1.97291       -2.09898        3.11182
C         -4.24589       -1.40927        3.52353
H         -0.93528       -3.68971        0.54226
H         -2.15252       -4.79915       -0.07011
C         -1.66878       -1.88319        4.45867
H         -1.17987       -2.44824        2.46208
C         -3.93988       -1.17923        4.86602
H         -5.25342       -1.24983        3.14894
C         -2.64416       -1.41298        5.34121
H         -0.66226       -2.10656        4.80505
H         -4.71746       -0.83908        5.54737
H         -2.40684       -1.25011        6.39013
O         -0.51357        1.13271       -1.92476
P         -1.96592        0.83786       -1.40146
O         -2.60411        2.06206       -0.72725
O         -1.59551       -0.24581       -0.16246
O         -2.89571        0.19063       -2.43591
K         -4.10134        2.83594       -2.73722
K         -5.27044       -0.94329       -1.69595
K         -4.16439        1.29659        1.28534
Cl        -6.47235        1.91007       -1.15373
H         -2.03558       -1.15364       -0.12205
128
IN5-1Ru	Energy: -2962224.8151337
Ru        -1.16693        0.12253       -0.01730
Cl        -2.39332        5.12724        2.14025
Cl         7.87320        0.46112        0.18228
P         -2.76937       -0.69537        1.50016
P         -2.68247        1.72801       -0.88134
N         -1.32994       -1.17007       -1.68642
N          0.33647        0.90651       -1.29823
C         -4.11355        0.52979        1.94949
C         -3.73075        2.00963        1.78758
C         -3.83101        2.53918        0.35366
C          0.97682        2.06976       -1.08672
C          1.90277        2.58264       -1.98181
C          2.20579        1.83910       -3.12235
C          1.56415        0.62466       -3.32457
C          0.61800        0.18028       -2.40060
C         -0.07704       -1.15541       -2.51726
C         -1.99114       -1.07252        3.13816
C         -1.77837       -0.04777        4.07275
C         -1.12568       -0.31026        5.27955
C         -0.67340       -1.59773        5.57197
C         -0.87833       -2.62499        4.64757
C         -1.52855       -2.36379        3.44172
C         -3.84646       -2.20021        1.28060
C         -4.63141       -2.64506        2.35955
C         -5.50541       -3.72185        2.21590
C         -5.61627       -4.37937        0.98783
C         -4.84350       -3.95282       -0.09204
C         -3.96729       -2.87497        0.05788
C         -3.89822        1.10087       -2.14197
C         -4.49961       -0.14308       -1.89888
C         -5.44417       -0.68291       -2.77234
C         -5.81440        0.02564       -3.91651
C         -5.25195        1.28161       -4.15619
C         -4.30952        1.81939       -3.27656
C         -1.84338        3.11089       -1.76287
C         -1.38359        2.92289       -3.07925
C         -0.66011        3.92025       -3.72821
C         -0.36657        5.11600       -3.06491
C         -0.79927        5.29860       -1.75180
C         -1.53353        4.30543       -1.09572
H         -1.45578       -2.13333       -1.37892
H         -2.13870       -0.93767       -2.26435
H         -4.97449        0.28936        1.31283
H         -4.41557        0.31172        2.97998
H         -2.73054        2.22586        2.16536
H         -4.40151        2.62355        2.39812
H         -4.84947        2.41490       -0.03349
H         -3.60810        3.60990        0.39784
H          0.69155        2.61365       -0.19848
H          2.33841        3.55908       -1.79294
H          2.92862        2.19636       -3.85095
H          1.81529        0.00932       -4.17807
H          0.63984       -1.82483       -2.02600
H         -2.11114        0.96201        3.86570
H         -0.97803        0.49578        5.99230
H         -0.16885       -1.80014        6.51281
H         -0.53382       -3.63295        4.86313
H         -1.68783       -3.18012        2.74622
H         -4.54908       -2.15342        3.32427
H         -6.09978       -4.04860        3.06479
H         -6.29703       -5.21868        0.87639
H         -4.91294       -4.45804       -1.05181
H         -3.36938       -2.57148       -0.79126
H         -4.24071       -0.68798       -1.00237
H         -5.88857       -1.64988       -2.54994
H         -6.54371       -0.38844       -4.60734
H         -5.55078        1.85252       -5.03136
H         -3.89764        2.80162       -3.47836
H         -1.58664        1.99346       -3.60117
H         -0.31566        3.75754       -4.74626
H          0.19774        5.89538       -3.57136
H         -0.57902        6.21835       -1.21654
H         -1.83854        4.49168       -0.06284
C         -0.34325       -1.66098       -3.95180
C         -0.95122       -3.07232       -3.92318
C         -1.20277       -0.70081       -4.79074
H          0.64072       -1.74933       -4.42843
H         -1.98225       -3.06244       -3.54515
H         -0.98644       -3.49399       -4.93380
H         -0.36580       -3.74532       -3.28845
H         -1.36275       -1.10648       -5.79602
H         -2.19602       -0.54124       -4.34926
H         -0.72433        0.27818       -4.89402
O         -0.49905        1.45531        1.56941
O          1.24029        1.74533        2.99728
N          0.37493       -1.06361        0.88750
C          0.91138       -2.23937        0.90404
C          0.56447        1.06872        2.10000
C         -0.84254       -3.85704        0.11577
H         -1.58240       -3.30693        0.67718
C          0.97095        3.16993        3.39139
C          0.48531       -3.41976        0.12478
C          1.25762       -0.16458        1.65991
C          1.93999       -1.06330        2.69351
H          2.89536       -0.64267        3.01671
H          1.30812       -1.19917        3.57654
C          2.06270       -2.36674        1.88139
H          3.00407       -2.43214        1.30953
H          1.95582       -3.27418        2.48714
C         -1.21655       -5.00423       -0.58935
H         -2.25533       -5.32322       -0.57842
C          1.46086       -4.16131       -0.56797
H          2.47778       -3.78412       -0.59634
C         -0.25099       -5.73226       -1.28459
H         -0.53204       -6.62661       -1.83474
C          1.08308       -5.30586       -1.26844
H          1.83623       -5.86735       -1.81526
C          0.95392        4.05310        2.14652
H          1.84241        3.85409        1.53335
H          0.96398        5.10156        2.45752
H          0.03650        3.92180        1.57275
C          2.18817        3.46554        4.26780
H          2.23005        2.77548        5.11742
H          2.12221        4.48801        4.65187
H          3.11452        3.36768        3.69053
C         -0.32339        3.24267        4.19105
H         -1.19359        3.08610        3.55487
H         -0.43645        4.25129        4.59769
H         -0.29480        2.52220        5.01561
H          2.08357        0.16661        0.94985
O          2.42368       -1.52080       -1.20560
P          3.81962       -0.98775       -0.82443
O          4.65077       -2.10921       -0.05616
O          3.69041        0.24938        0.19784
O          4.65183       -0.49079       -2.06412
K          6.74289       -1.94269       -1.63437
K          5.31497        1.82304       -1.12427
K          5.51120       -0.62963        1.91000
111
IN4Ru	Energy: -2733708.5492342
Ru        -0.82746       -0.08861       -0.20630
P         -1.15948        1.78943       -1.49764
P         -2.41781       -1.31603       -1.45668
N         -2.08773        0.44131        1.43975
N         -0.50356       -1.72208        1.14297
C         -2.03106        1.47646       -3.13062
C         -1.57757        0.15901       -3.79717
C         -2.36239       -1.07659       -3.32736
C          0.23663       -2.81096        0.84828
C          0.46937       -3.83137        1.76489
C         -0.08386       -3.72815        3.04172
C         -0.86587       -2.61507        3.33678
C         -1.08043       -1.63023        2.36497
C         -1.91266       -0.40749        2.66010
C          0.29507        2.76583       -2.12325
C          1.26652        2.10724       -2.89390
C          2.33615        2.81601       -3.44777
C          2.46919        4.18979       -3.22305
C          1.51418        4.84983       -2.44604
C          0.43229        4.14661       -1.90935
C         -2.18969        3.10401       -0.71276
C         -1.83311        3.50544        0.58521
C         -2.60185        4.43302        1.28871
C         -3.73666        4.98882        0.69305
C         -4.09165        4.61605       -0.60592
C         -3.32390        3.68198       -1.30679
C         -4.22448       -1.02968       -1.15111
C         -4.61962        0.25230       -0.73204
C         -5.96333        0.55767       -0.50670
C         -6.94123       -0.41952       -0.69721
C         -6.56700       -1.69178       -1.13799
C         -5.22362       -1.99198       -1.37156
C         -2.17390       -3.13346       -1.26663
C         -2.85396       -3.88365       -0.29318
C         -2.50673       -5.21215       -0.04286
C         -1.46514       -5.81337       -0.75231
C         -0.76114       -5.06780       -1.70031
C         -1.10403       -3.73848       -1.94975
H         -1.90857        1.39736        1.76666
H         -3.06517        0.41693        1.15955
H         -3.11009        1.43267       -2.93980
H         -1.85156        2.33174       -3.79051
H         -0.51495       -0.01987       -3.62109
H         -1.71586        0.24789       -4.88281
H         -3.40151       -1.02138       -3.67351
H         -1.92511       -1.97511       -3.77216
H          0.66494       -2.84327       -0.14359
H          1.04927       -4.69706        1.45890
H          0.07485       -4.50257        3.78745
H         -1.32048       -2.50535        4.31535
H         -1.33931        0.22719        3.35115
H          1.22258        1.03768       -3.04451
H          3.05827        2.27861       -4.05946
H          3.29824        4.74335       -3.65824
H          1.60251        5.91782       -2.26286
H         -0.30602        4.68194       -1.32265
H         -0.96041        3.08128        1.07196
H         -2.31466        4.66986        2.30848
H         -4.34499        5.70512        1.23932
H         -4.96929        5.05062       -1.07853
H         -3.61939        3.41360       -2.31568
H         -3.87763        1.03128       -0.59613
H         -6.23529        1.55842       -0.18170
H         -7.98740       -0.19143       -0.51214
H         -7.32408       -2.45377       -1.30502
H         -4.95308       -2.98333       -1.72213
H         -3.65680       -3.43119        0.27828
H         -3.05145       -5.77537        0.71073
H         -1.19705       -6.84887       -0.55904
H          0.07265       -5.51340       -2.23683
H         -0.49138       -3.14890       -2.62403
C         -3.26600       -0.71831        3.36188
C         -4.05325        0.57179        3.64845
C         -4.12492       -1.73800        2.59865
H         -3.00840       -1.15561        4.33587
H         -4.48006        0.99422        2.72944
H         -4.89271        0.35300        4.31867
H         -3.41375        1.33549        4.10146
H         -5.05674       -1.93188        3.14217
H         -4.40182       -1.36909        1.60446
H         -3.60184       -2.69167        2.47064
C          3.07826        2.56393        1.86522
H          0.32327        0.78628        0.63087
C          1.87578        3.42518        1.91165
C          3.15941        1.38745        2.78936
Cl        -1.00693        2.59888        3.79901
C          1.75514        4.46753        1.07841
H          1.09112        3.20740        2.63364
C          4.43048        0.87060        3.09944
C          2.01204        0.77838        3.32537
H          0.87657        5.10473        1.10901
H          2.52029        4.69746        0.34305
C          4.55748       -0.22776        3.95032
H          5.30758        1.34757        2.67355
C          2.14191       -0.34267        4.15069
H          1.02113        1.17231        3.11960
C          3.40800       -0.84086        4.47487
H          5.54537       -0.59710        4.21511
H          1.24814       -0.81071        4.55272
H          3.50475       -1.68876        5.14988
H          1.59509        0.22220        0.17729
O          4.02204        2.79562        1.09546
O          0.58435       -0.91248       -1.70484
P          2.12086       -1.07286       -1.52758
O          2.46323       -0.16267       -0.15129
O          2.97238       -0.46089       -2.65437
O          2.57205       -2.51096       -1.18306
K          3.76639       -2.05695        1.22390
K          4.45865        1.38830       -1.14078
K          4.66740       -2.49535       -2.85581
Cl         6.26294       -1.23997       -0.54222
107
IN4Cu	Energy: -2200210.0622668
Cu        -0.08772        0.68839        0.31441
Fe        -4.25836       -0.05431       -0.19025
P         -1.18395       -1.07801        1.06499
C         -2.92573       -0.53063        1.29263
C         -3.38161        0.84759        1.41411
C         -4.80668        0.83203        1.60052
H         -5.42822        1.71127        1.68850
C         -5.23435       -0.51928        1.60270
H         -6.25877       -0.85915        1.67666
C         -4.09370       -1.35018        1.41780
H         -4.11507       -2.42576        1.32893
C         -3.25240       -0.06061       -1.99465
H         -2.17791       -0.10903       -2.07179
C         -4.01042        1.14138       -1.85982
H         -3.60265        2.14359       -1.82540
C         -5.38523        0.78790       -1.71294
H         -6.20696        1.47350       -1.55291
C         -5.47730       -0.63727       -1.75900
H         -6.38264       -1.21774       -1.63823
C         -4.16021       -1.16087       -1.93231
H         -3.88427       -2.20670       -1.95999
O         -3.32121        3.21557        1.53443
C         -2.61493        2.08028        1.31178
N         -1.35591        2.21921        1.05683
C         -1.03183        3.66295        1.18439
C         -2.43338        4.31615        1.20790
H         -2.72285        4.70775        0.22688
H         -2.55566        5.08999        1.96652
C         -0.77463       -1.62527        2.77695
C         -1.08895       -0.76611        3.84460
H         -1.65129        0.14526        3.65794
C         -0.68814       -1.07270        5.14581
H         -0.94496       -0.40182        5.96123
C          0.02810       -2.24620        5.40236
H          0.32807       -2.49221        6.41727
C          0.34090       -3.10798        4.34671
H          0.88853       -4.02761        4.54037
C         -0.05178       -2.79929        3.03984
H          0.24976       -3.42696        2.21093
C         -1.35500       -2.58097        0.03091
C         -0.85515       -2.50350       -1.27801
H         -0.24436       -1.65927       -1.57815
C         -1.06739       -3.55869       -2.16918
H         -0.68183       -3.48131       -3.18187
C         -1.74921       -4.70980       -1.75367
H         -1.93043       -5.52216       -2.45359
C         -2.19796       -4.81367       -0.42963
H         -2.71880       -5.70810       -0.09699
C         -2.00186       -3.75058        0.45881
H         -2.34678       -3.84080        1.48518
H         -0.53289        3.80062        2.15285
C         -0.11956        4.18202        0.09759
C          1.02044        4.92130        0.42785
C         -0.40859        3.93616       -1.25005
C          1.85806        5.41806       -0.57338
H          1.25989        5.10201        1.47310
C          0.42737        4.42722       -2.25195
H         -1.26547        3.32323       -1.51160
C          1.56085        5.17408       -1.91600
H          2.73910        5.99419       -0.30456
H          0.20009        4.21847       -3.29307
H          2.20897        5.56139       -2.69736
O         -0.24216        0.92567       -1.98328
O          1.26925        1.18007       -3.65941
N          1.75436        1.34740       -0.08810
C          2.78259        1.83913        0.51793
C          0.90849        1.10699       -2.38331
C          1.69803        1.96416        2.79517
H          0.73255        1.75916        2.34706
C          0.38962        0.68618       -4.74687
C          2.84023        2.06882        1.97217
C          2.09142        1.07903       -1.48254
C          3.33852        1.91107       -1.79274
H          3.98613        1.43603       -2.53457
H          3.06460        2.90226       -2.16723
C          3.98090        2.01082       -0.39736
H          4.64368        1.15462       -0.21486
H          4.52854        2.94263       -0.22675
C          1.79938        2.09634        4.17853
H          0.90686        2.00137        4.79096
C          4.07958        2.33315        2.58729
H          4.97583        2.41838        1.98192
C          3.04048        2.34512        4.77649
H          3.11801        2.45098        5.85477
C          4.17780        2.46678        3.97382
H          5.14466        2.66809        4.42640
C         -0.02893       -0.75873       -4.44298
H          0.79812       -1.30131       -3.97059
H         -0.30948       -1.25765       -5.37723
H         -0.88514       -0.79516       -3.76856
C          1.32044        0.74111       -5.95820
H          1.70950        1.75445       -6.09994
H          0.77797        0.44577       -6.86179
H          2.16588        0.05835       -5.82108
C         -0.80158        1.62952       -4.91968
H         -1.43294        1.62707       -4.02958
H         -1.40365        1.30400       -5.77507
H         -0.45769        2.65130       -5.11493
H          2.29517       -0.04191       -1.53867
O          2.07893       -1.69571       -1.83679
P          2.74785       -2.29950       -0.53639
O          1.68099       -2.65240        0.57142
O          3.77581       -1.23235        0.00628
O          3.50961       -3.60838       -0.96161
K          1.54940       -5.12395       -0.36927
K          4.90043       -1.90461       -2.42397
K          2.82924       -1.21898        2.41569
107
IN4'Cu	Energy: -2200200.3969581
Cu        -0.55548        0.35710        0.08351
O          0.56169        2.45634       -0.31676
O          2.62569        3.31200        0.06364
N          1.09796        0.19483        1.15344
C          1.39261       -0.43575        2.24303
C          1.68793        2.34232        0.13845
C         -0.24290       -2.31715        1.98781
H         -0.12667       -2.25122        0.91256
C          2.25258        4.69184       -0.35027
C          0.49823       -1.45679        2.81841
C          2.21700        1.09130        0.79143
C          3.04438        1.26382        2.08450
H          2.68298        2.12370        2.66347
H          4.10890        1.36539        1.86211
C          2.74325       -0.06685        2.79793
H          2.77727       -0.02149        3.89050
H          3.45485       -0.82648        2.42021
C         -1.09335       -3.27277        2.54185
H         -1.63682       -3.94860        1.88817
C          0.36605       -1.57771        4.21138
H          0.93246       -0.92267        4.86624
C         -1.23936       -3.36636        3.92887
H         -1.90746       -4.10797        4.35792
C         -0.51028       -2.51336        4.76191
H         -0.61581       -2.58305        5.84086
C          1.20884        5.24212        0.62444
H          1.57889        5.17340        1.65303
H          1.02018        6.29645        0.39647
H          0.26420        4.70386        0.54540
C          3.57169        5.45428       -0.21027
H          4.31112        5.11461       -0.94801
H          3.40777        6.52118       -0.38805
H          3.98826        5.32846        0.79405
C          1.76144        4.70610       -1.80045
H          0.78194        4.23689       -1.89224
H          1.69301        5.74301       -2.14726
H          2.46890        4.17874       -2.45257
P         -2.59829        1.17878        0.27696
C         -3.56074        0.57471       -1.15518
C         -2.63882        3.00292        0.05967
C         -3.64722        0.84818        1.74212
C         -3.01839       -0.13277       -2.30825
C         -4.96451        0.72413       -1.39348
C         -2.54802        3.55609       -1.22645
C         -2.61691        3.85545        1.17360
C         -3.18037       -0.09979        2.66403
C         -4.88926        1.46626        1.96133
Fe        -4.42268       -1.27150       -1.33926
C         -4.10435       -0.40825       -3.20586
C         -1.64765       -0.56015       -2.56333
C         -5.29283        0.11946       -2.63903
H         -5.66765        1.17923       -0.71138
H         -2.55327        2.90684       -2.09765
C         -2.45138        4.93776       -1.39515
C         -2.52608        5.23799        1.00133
H         -2.68099        3.44164        2.17607
H         -2.20691       -0.55742        2.51622
C         -3.96190       -0.46263        3.76296
C         -5.66747        1.10589        3.06131
H         -5.23824        2.24204        1.28586
C         -3.69531       -3.18104       -0.98377
H         -4.01555       -0.95362       -4.13434
O         -1.44131       -1.16331       -3.76315
N         -0.61674       -0.44284       -1.79710
H         -6.28661        0.03142       -3.05741
H         -2.39086        5.35451       -2.39693
C         -2.44285        5.78264       -0.28230
H         -2.52137        5.88876        1.87148
H         -3.58812       -1.20624        4.46068
C         -5.20957        0.13295        3.95738
H         -6.62833        1.58626        3.22397
H         -2.77654       -3.56843       -1.39994
C         -4.98982       -3.25396       -1.57819
C         -3.80938       -2.45526        0.23953
C         -0.00520       -1.33370       -3.88932
C          0.52361       -1.14273       -2.44925
H         -2.37491        6.85883       -0.41462
H         -5.82018       -0.14687        4.81130
H         -5.22918       -3.70748       -2.53104
C         -5.90613       -2.57522       -0.71756
C         -5.17731       -2.08151        0.40607
H         -2.99744       -2.19809        0.90233
H          0.18001       -2.32296       -4.31062
H          0.36184       -0.56279       -4.57532
H          1.39811       -0.48631       -2.41511
C          0.83973       -2.42221       -1.69446
H         -6.96051       -2.42334       -0.90819
H         -5.57246       -1.48304        1.21611
C          1.92378       -2.45190       -0.80998
C          0.01627       -3.55339       -1.80576
C          2.19024       -3.59541       -0.04718
H          2.57608       -1.58920       -0.69310
C          0.27839       -4.69421       -1.04451
H         -0.83104       -3.54330       -2.48763
C          1.36686       -4.71723       -0.16301
H          3.03828       -3.54664        0.63078
H         -0.36633       -5.56431       -1.13825
H          1.55871       -5.60363        0.43585
H          2.83773        0.57892        0.02051
O          4.17286       -0.15407       -1.24609
P          5.19411       -0.70340       -0.14469
O          4.46065       -1.65327        0.86227
O          5.82888        0.50630        0.63982
O          6.33249       -1.51696       -0.86076
K          4.66481       -2.52390       -2.50238
K          5.22158        2.26430       -1.07197
K          7.11169       -1.62280        1.77796
85
IN4-6Ru	Energy: -2011493.9240781
Ru        -0.12263       -0.62772       -0.55094
P         -2.18819       -0.25756        0.45611
P          0.95564       -0.28681        1.47155
N          0.32091        1.34862       -1.29672
N          1.73158       -0.92619       -1.56132
C         -2.15196       -0.34119        2.32172
C         -1.26638       -1.51608        2.79734
C          0.23617       -1.19668        2.93130
C          2.46876       -2.04600       -1.43880
C          3.69261       -2.19327       -2.08407
C          4.16316       -1.15078       -2.87633
C          3.39168        0.00422       -3.00285
C          2.17306        0.09493       -2.33148
C          1.22373        1.27432       -2.48607
C         -3.56910       -1.42258        0.07936
C         -3.34977       -2.63302       -0.58979
C         -4.40828       -3.51979       -0.80365
C         -5.69271       -3.20376       -0.36248
C         -5.92298       -1.99172        0.29527
C         -4.86834       -1.10825        0.51433
C         -2.94885        1.38255        0.06717
C         -3.06408        1.73574       -1.29104
C         -3.55577        2.98960       -1.65629
C         -3.94428        3.90838       -0.67657
C         -3.85177        3.55941        0.67143
C         -3.36027        2.30392        1.04197
C          0.98241        1.46401        2.11859
C          0.04420        2.41689        1.69754
C          0.03631        3.71156        2.22480
C          0.97394        4.07661        3.18972
C          1.90995        3.13535        3.62961
C          1.91383        1.84476        3.10167
C          2.76256       -0.65513        1.44247
C          3.61704        0.29600        0.85542
C          4.97115        0.02577        0.67611
C          5.49713       -1.20313        1.08593
C          4.65746       -2.15148        1.66873
C          3.29528       -1.88786        1.84229
H         -0.55833        1.78396       -1.57614
H          0.73194        1.95347       -0.58737
H         -1.77094        0.60508        2.72110
H         -3.17958       -0.46095        2.67964
H         -1.37328       -2.38198        2.13430
H         -1.61788       -1.84540        3.78233
H          0.43434       -0.59203        3.82411
H          0.76836       -2.14674        3.01405
H          2.06531       -2.82153       -0.79030
H          4.25687       -3.10924       -1.94899
H          5.11714       -1.22838       -3.39000
H          3.73730        0.82635       -3.61874
H          0.56288        1.00606       -3.31773
H         -2.36621       -2.88336       -0.96622
H         -4.22133       -4.45543       -1.32267
H         -6.51404       -3.89460       -0.53361
H         -6.92295       -1.73425        0.63450
H         -5.06038       -0.16304        1.01643
H         -2.77010        1.01883       -2.05487
H         -3.64011        3.24595       -2.70916
H         -4.32441        4.88535       -0.96269
H         -4.16477        4.26132        1.44010
H         -3.29381        2.05695        2.09656
H         -0.71320        2.15144        0.97243
H         -0.71215        4.42087        1.88124
H          0.97483        5.08198        3.60186
H          2.64011        3.40715        4.38728
H          2.65352        1.12988        3.44927
H          3.22453        1.25860        0.54247
H          5.61389        0.77277        0.21724
H          6.55349       -1.41807        0.94715
H          5.05260       -3.11463        1.97969
H          2.64931       -2.67123        2.22129
C          1.88165        2.63918       -2.80046
C          0.80792        3.70690       -3.06758
C          2.86599        3.10663       -1.71590
H          2.44190        2.50797       -3.73535
H          0.24726        3.95310       -2.15721
H          1.26945        4.63413       -3.42349
H          0.09032        3.37224       -3.82598
H          3.34145        4.04782       -2.01231
H          2.35951        3.29516       -0.75971
H          3.65423        2.36853       -1.53884
H         -0.60028       -2.24088       -0.45726
Cl        -1.20244       -0.92942       -2.78019
Cl         0.80035       -4.03990        1.07172
H          0.04676       -2.31274        0.10572
111
IN4-5Ru	Energy: -2733665.7180043
Ru        -1.15628       -0.14665       -0.56110
P          2.08285        1.82331       -1.43138
P         -1.88277        1.80946       -1.27828
N         -2.97717       -0.52932        0.63944
N         -2.36588       -1.86439       -1.63708
C          1.09229        2.77807       -2.66377
C          0.01478        1.99798       -3.46900
C         -1.44447        2.26516       -3.05480
C         -1.98201       -2.40707       -2.80224
C         -2.38762       -3.67953       -3.20043
C         -3.21831       -4.40546       -2.34354
C         -3.59163       -3.84466       -1.11984
C         -3.14005       -2.56214       -0.78335
C         -3.36846       -1.95973        0.60772
C          3.43996        0.96474       -2.29430
C          3.17805        0.16178       -3.41549
C          4.22849       -0.48524       -4.06551
C          5.54184       -0.34871       -3.59879
C          5.80047        0.44516       -2.47758
C          4.75469        1.10943       -1.83172
C          2.80042        3.01407       -0.27380
C          3.07464        2.55684        1.02491
C          3.59585        3.43290        1.97875
C          3.82897        4.76776        1.64000
C          3.55756        5.22671        0.34624
C          3.05085        4.35268       -0.61415
C         -1.40223        3.40176       -0.42622
C         -0.49663        3.40019        0.64113
C         -0.04711        4.59796        1.20377
C         -0.51337        5.81854        0.71910
C         -1.44502        5.83703       -0.32463
C         -1.88221        4.64066       -0.89184
C         -3.73742        1.96599       -1.31432
C         -4.43771        2.59887       -0.27378
C         -5.83338        2.54060       -0.21123
C         -6.55395        1.84976       -1.18704
C         -5.86815        1.19742       -2.21617
C         -4.47509        1.24390       -2.26972
H         -2.84607       -0.20386        1.60355
H         -3.72793        0.03830        0.24742
H          0.64822        3.60917       -2.10701
H          1.83535        3.21218       -3.34216
H          0.19554        0.92473       -3.39669
H          0.11565        2.28727       -4.52261
H         -1.72002        3.31057       -3.23796
H         -2.08505        1.64854       -3.69490
H         -1.28627       -1.80671       -3.37986
H         -2.05511       -4.08583       -4.15052
H         -3.57063       -5.39624       -2.61928
H         -4.22157       -4.40246       -0.43518
H         -2.64911       -2.47155        1.26054
H          2.15699       -0.01215       -3.73040
H          4.01697       -1.10675       -4.93171
H          6.35973       -0.84648       -4.11487
H          6.81671        0.56121       -2.11039
H          4.96515        1.72031       -0.96023
H          2.89978        1.52594        1.32009
H          3.81320        3.03439        2.96575
H          4.22792        5.45401        2.38266
H          3.74014        6.26566        0.08525
H          2.83956        4.71976       -1.61443
H         -0.13798        2.45270        1.02539
H          0.68261        4.56410        2.00697
H         -0.15809        6.75102        1.15011
H         -1.82804        6.78343       -0.69838
H         -2.61377        4.67210       -1.69537
H         -3.89002        3.13895        0.49280
H         -6.35493        3.03835        0.60224
H         -7.63880        1.80787       -1.14041
H         -6.41868        0.64280       -2.97183
H         -3.95724        0.69467       -3.05149
C         -4.78349       -2.20539        1.19517
C         -4.85463       -1.72536        2.65369
C         -5.89377       -1.57413        0.34247
H         -4.93945       -3.29298        1.20673
H         -4.77221       -0.63541        2.72437
H         -5.80990       -2.01642        3.10448
H         -4.04615       -2.15523        3.25697
H         -6.87877       -1.83974        0.74238
H         -5.83186       -0.48018        0.33912
H         -5.84760       -1.91222       -0.69876
C         -1.22600        0.94843        3.56572
H         -0.29034        0.64594        0.54266
C         -0.55452        2.22622        3.87553
C         -0.63497       -0.36113        3.98853
Cl         3.64928        0.41397        3.76659
C          0.75287        2.35999        4.14710
H         -1.19852        3.09463        3.75363
C         -0.07982       -0.53517        5.26446
C         -0.72147       -1.46235        3.12041
H          1.18006        3.35099        4.28439
H          1.45961        1.53126        4.19447
C          0.35401       -1.79592        5.67910
H          0.00417        0.31368        5.93455
C         -0.28267       -2.71902        3.53639
H         -1.03385       -1.31071        2.09481
C          0.24619       -2.89272        4.82164
H          0.78515       -1.91728        6.66833
H         -0.32611       -3.55749        2.84562
H          0.59204       -3.87220        5.14091
O         -2.30558        0.96933        2.96327
O          0.55489       -0.52004       -2.00957
P          1.26690       -1.70487       -1.18767
O          0.17439       -2.11485       -0.08736
O          2.54584       -1.15299       -0.49836
O          1.58196       -2.90998       -2.10911
K          0.34783       -4.69690       -0.58693
K          2.46849       -1.75526        2.06763
K          4.17008       -3.01193       -1.36341
Cl         3.05272       -4.88209        0.92476
H          1.25037        1.00039       -0.66361
111
IN4-4Ru	Energy: -2733658.5521662
Ru         0.95581       -0.21529        0.05043
P          1.38764       -1.07612       -1.91066
P          1.88900        1.91953       -0.58520
N          2.54865       -1.24638        1.19488
N          1.26825        0.63979        2.88068
C          1.75809        0.15611       -3.26210
C          0.72625        1.30550       -3.18976
C          1.00839        2.42942       -2.16290
C          0.45429        1.68908        3.12991
C         -0.90666        1.49642        3.26609
C         -1.40571        0.18965        3.22904
C         -0.54085       -0.87358        3.00830
C          0.81278       -0.63877        2.76577
C          1.78433       -1.74470        2.37416
C          0.04977       -2.05883       -2.75200
C         -1.27983       -1.97204       -2.31718
C         -2.27460       -2.70149       -2.97978
C         -1.96480       -3.50971       -4.07643
C         -0.64192       -3.58690       -4.51921
C          0.35510       -2.86630       -3.85941
C          2.78195       -2.29197       -1.93975
C          2.60097       -3.49378       -1.22871
C          3.65540       -4.38920       -1.05413
C          4.91561       -4.09854       -1.58797
C          5.10559       -2.91300       -2.29897
C          4.04785       -2.01499       -2.47398
C          3.65632        2.12655       -1.08409
C          4.51637        1.02621       -0.98704
C          5.83673        1.10780       -1.43147
C          6.32181        2.30354       -1.96329
C          5.47981        3.41602       -2.04889
C          4.15656        3.32549       -1.61582
C          1.55573        3.38439        0.49020
C          2.57758        4.01136        1.22257
C          2.27631        5.02675        2.13429
C          0.95346        5.42946        2.33691
C         -0.07039        4.79825        1.62485
C          0.22367        3.78360        0.71213
H          2.99446       -2.03184        0.72192
H          3.29127       -0.58844        1.48662
H          2.77616        0.53885       -3.14449
H          1.70323       -0.35886       -4.22807
H         -0.26979        0.90918       -2.96361
H          0.65643        1.76912       -4.18250
H          1.58417        3.24303       -2.61918
H          0.03480        2.81729       -1.85489
H          0.93878        2.65623        3.16270
H         -1.56253        2.35202        3.35144
H         -2.46944       -0.00489        3.31832
H         -0.91007       -1.88302        2.92749
H          1.15308       -2.54122        1.97653
H         -1.54347       -1.34524       -1.46732
H         -3.30077       -2.66046       -2.61676
H         -2.74269       -4.08293       -4.57516
H         -0.38543       -4.21409       -5.36911
H          1.38412       -2.94603       -4.20169
H          1.62362       -3.71163       -0.80341
H          3.49699       -5.31140       -0.50056
H          5.74109       -4.79104       -1.44816
H          6.08092       -2.67979       -2.71836
H          4.22596       -1.09041       -3.01231
H          4.14435        0.10251       -0.56174
H          6.48621        0.24031       -1.34695
H          7.35224        2.37310       -2.30261
H          5.85399        4.35345       -2.45287
H          3.51283        4.19941       -1.67722
H          3.60379        3.68146        1.11428
H          3.08153        5.49257        2.69634
H          0.72360        6.21458        3.05332
H         -1.11068        5.06283        1.80569
H         -0.59027        3.24182        0.25101
C          2.57942       -2.37866        3.55224
C          3.59240       -3.39283        2.99927
C          3.24522       -1.40098        4.52642
H          1.81488       -2.94007        4.11231
H          4.42017       -2.88267        2.49318
H          4.02129       -3.98896        3.81208
H          3.12926       -4.08270        2.28113
H          3.73503       -1.95999        5.33284
H          3.99123       -0.77456        4.03060
H          2.50946       -0.73291        4.98868
C         -4.30934       -2.18119        1.43938
H          0.05606       -1.57407        0.25484
C         -4.84728       -2.40381        0.06574
C         -3.12723       -2.99092        1.85379
Cl         4.18672        1.24166        2.41844
C         -6.13319       -2.17857       -0.22556
H         -4.17817       -2.84210       -0.66444
C         -3.05895       -3.42772        3.18842
C         -2.10496       -3.34061        0.95984
H         -6.54965       -2.39841       -1.20501
H         -6.81480       -1.78296        0.52329
C         -2.00299       -4.23167        3.61189
H         -3.84706       -3.13378        3.87456
C         -1.04008       -4.13165        1.39186
H         -2.10036       -2.94677       -0.04687
C         -0.99183       -4.58929        2.71072
H         -1.96296       -4.57728        4.64107
H         -0.24048       -4.36910        0.69665
H         -0.16430       -5.21138        3.04179
O         -4.89880       -1.46243        2.25253
O         -0.71698        0.92766        0.13990
P         -2.22440        1.16954       -0.28997
O         -2.78588        2.23825        0.71148
O         -3.07625       -0.14611       -0.24016
O         -2.23417        1.75044       -1.74866
K         -3.39977        4.01710       -1.13284
K         -5.07798        1.11069        1.23668
K         -4.20178        0.30591       -2.65083
Cl        -6.16316        2.46019       -1.44366
H          2.30862        0.85796        2.74290
111
IN4-3Ru	Energy: -2733688.1292038
Ru         0.68136       -0.16765       -0.81016
P          1.15519       -2.36325       -0.65706
P          2.86947        0.10808       -1.31219
N          1.52974        2.24492        1.42137
N          0.18739        2.37054       -1.10821
C          2.40964       -2.92767       -1.95570
C          2.45604       -1.99187       -3.18162
C          3.25329       -0.68603       -2.96111
C         -0.07658        2.57868       -2.41109
C         -0.38395        3.83867       -2.92850
C         -0.39856        4.92441       -2.06440
C         -0.13143        4.71131       -0.70840
C          0.14758        3.41875       -0.25145
C          0.32328        3.10135        1.23953
C         -0.21097       -3.58386       -0.96749
C         -0.79817       -3.63117       -2.24247
C         -1.80478       -4.55885       -2.52125
C         -2.25734       -5.43320       -1.53083
C         -1.69830       -5.37588       -0.24764
C         -0.67853       -4.45958        0.03107
C          1.85977       -3.04551        0.90964
C          1.59330       -2.41282        2.12924
C          2.10572       -2.91821        3.32527
C          2.88266       -4.07700        3.31683
C          3.14240       -4.72863        2.10731
C          2.63279       -4.21918        0.91281
C          4.17692       -0.54191       -0.16465
C          3.91555       -0.50077        1.21288
C          4.86752       -0.92195        2.14182
C          6.09908       -1.40857        1.70406
C          6.37749       -1.45270        0.33492
C          5.42985       -1.01322       -0.59073
C          3.45721        1.86037       -1.52114
C          4.19748        2.50731       -0.51529
C          4.46148        3.87814       -0.58768
C          4.00380        4.62572       -1.67515
C          3.29515        3.98805       -2.69574
C          3.02473        2.62129       -2.61786
H          1.40653        1.36568        0.84381
H          1.63411        1.84839        2.41641
H          3.39162       -2.97593       -1.47157
H          2.14373       -3.94377       -2.26337
H          1.43921       -1.72235       -3.48221
H          2.91705       -2.53275       -4.01851
H          4.33015       -0.85079       -3.06966
H          2.96384        0.03467       -3.73198
H         -0.06640        1.68883       -3.03477
H         -0.60570        3.94192       -3.98559
H         -0.61383        5.92720       -2.42451
H         -0.14100        5.54945       -0.02420
H         -0.51662        2.46132        1.53136
H         -0.51398       -2.90640       -2.99653
H         -2.25487       -4.56893       -3.50933
H         -3.03865       -6.15640       -1.75317
H         -2.03518       -6.05994        0.52828
H         -0.23448       -4.44058        1.02125
H          1.03328       -1.48612        2.14343
H          1.93025       -2.36583        4.24389
H          3.29453       -4.46705        4.24427
H          3.74731       -5.63185        2.09233
H          2.83690       -4.74630       -0.01450
H          2.95766       -0.16037        1.58415
H          4.61765       -0.87580        3.19739
H          6.83960       -1.75242        2.42169
H          7.33680       -1.82593       -0.01519
H          5.68302       -1.04043       -1.64565
H          4.57958        1.93647        0.32627
H          5.03442        4.35677        0.20259
H          4.20704        5.69168       -1.73214
H          2.93760        4.55725       -3.54961
H          2.44628        2.15251       -3.40767
C          0.36216        4.31494        2.19645
C          0.04344        3.90636        3.64373
C          1.69477        5.08130        2.11442
H         -0.44768        4.98158        1.87727
H          0.76478        3.18550        4.04154
H          0.05383        4.79340        4.28817
H         -0.95096        3.45224        3.70180
H          1.61403        6.04027        2.63694
H          2.49716        4.51826        2.60685
H          2.00560        5.28112        1.08189
C         -3.63749        1.62994        2.71770
H          0.90667       -0.08856        0.77499
C         -5.07086        2.00641        2.85704
C         -3.18955        0.26592        3.10399
Cl         1.73989        0.66913        3.96873
C         -5.45688        3.28269        2.74098
H         -5.79603        1.23200        3.07463
C         -1.82545        0.06495        3.38331
C         -4.07662       -0.82728        3.17393
H         -6.49665        3.57429        2.85219
H         -4.72977        4.06551        2.54089
C         -1.35516       -1.19548        3.74152
H         -1.12460        0.89127        3.34827
C         -3.59601       -2.09525        3.50757
H         -5.12278       -0.70657        2.91496
C         -2.23633       -2.27952        3.79488
H         -0.30401       -1.30191        3.98337
H         -4.28496       -2.93543        3.55853
H         -1.86719       -3.26437        4.06995
O         -2.82044        2.45708        2.28363
O         -0.35576       -0.36839       -2.95954
P         -1.82125       -0.27937       -2.36864
O         -1.54946       -0.20799       -0.76379
O         -2.71287       -1.51636       -2.65204
O         -2.56289        1.02752       -2.79498
K         -3.14593        2.03077       -0.43767
K         -3.22418       -2.09290        0.00548
K         -4.86958       -0.21376       -3.30650
Cl        -5.63752        0.02736       -0.23280
H          2.38863        2.70965        1.11767
103
IN3-6Ru	Energy: -2276974.9294497
Ru        -0.09594       -0.40006       -0.38730
P          1.10153        1.59185       -0.86780
P         -2.17697        0.64584       -0.95876
N         -0.53283       -0.00524        1.67016
N         -1.10108       -2.22392        0.20332
C          0.62266        2.07909       -2.61420
C         -0.89787        2.20863       -2.94419
C         -1.90844        2.29810       -1.77621
C         -1.50972       -3.19207       -0.63355
C         -2.21463       -4.30743       -0.19714
C         -2.49655       -4.41999        1.16277
C         -2.04516       -3.42960        2.03159
C         -1.33542       -2.33398        1.53382
C         -0.66851       -1.29226        2.41274
C          2.92598        1.50166       -0.97358
C          3.52753        0.75045       -1.99573
C          4.91493        0.73173       -2.12397
C          5.71125        1.45331       -1.23333
C          5.11711        2.16932       -0.19374
C          3.72948        2.18796       -0.05134
C          0.77221        3.19839       -0.00705
C         -0.08610        3.30397        1.09277
C         -0.39229        4.54668        1.64857
C          0.18073        5.70779        1.12890
C          1.06509        5.61590        0.05247
C          1.35434        4.37289       -0.51161
C         -3.36984        0.97211        0.40787
C         -3.43751        2.21279        1.06157
C         -4.37822        2.42462        2.07335
C         -5.26505        1.40942        2.43429
C         -5.19308        0.16740        1.79820
C         -4.24127       -0.05731        0.80597
C         -3.24661       -0.18470       -2.21464
C         -2.69906       -1.09583       -3.13060
C         -3.49411       -1.64912       -4.13828
C         -4.83915       -1.29890       -4.24740
C         -5.38888       -0.37812       -3.35071
C         -4.59997        0.17766       -2.34551
H          0.32123        0.50037        2.05894
H         -1.35838        0.56762        1.84046
H          1.13852        3.01378       -2.84758
H          1.05499        1.30590       -3.25370
H         -1.19235        1.37539       -3.59368
H         -1.03468        3.11201       -3.54867
H         -1.57511        3.02407       -1.03314
H         -2.88369        2.62654       -2.15205
H         -1.23771       -3.05651       -1.67220
H         -2.52517       -5.06333       -0.91064
H         -3.04713       -5.27388        1.54714
H         -2.22834       -3.51467        3.09511
H          0.36252       -1.63930        2.51766
H          2.92218        0.15627       -2.67053
H          5.37257        0.13187       -2.90508
H          6.79335        1.43068       -1.33185
H          5.73230        2.70151        0.52682
H          3.27757        2.69714        0.79187
H         -0.50454        2.41721        1.53857
H         -1.05463        4.59829        2.50860
H         -0.04686        6.67507        1.56870
H          1.53430        6.51016       -0.34869
H          2.06073        4.31947       -1.33457
H         -2.76949        3.02166        0.78741
H         -4.42126        3.39033        2.56902
H         -6.00233        1.58100        3.21323
H         -5.87049       -0.63225        2.08410
H         -4.19253       -1.02626        0.31751
H         -1.65008       -1.36649       -3.08017
H         -3.05179       -2.35269       -4.83812
H         -5.45604       -1.73263       -5.02968
H         -6.43322       -0.09012       -3.43471
H         -5.04356        0.89265       -1.65977
C         -1.24305       -1.14406        3.84366
C         -0.36245       -0.24174        4.71915
C         -2.70225       -0.67701        3.88201
H         -1.19384       -2.15225        4.27918
H         -0.38276        0.79926        4.38478
H         -0.71552       -0.28019        5.75671
H          0.68819       -0.54094        4.68760
H         -3.06440       -0.65285        4.91595
H         -2.80844        0.33862        3.48405
H         -3.36650       -1.32683        3.30538
Cl         1.91587        1.43343        2.80850
Cl         0.79723       -1.49063       -2.47329
O          1.55226       -1.07570        0.52672
H         -0.68977       -0.02875       -1.81597
C          2.12331       -2.35607        0.35890
H          1.69267       -2.89926       -0.49187
C          1.93449       -3.19725        1.60755
C          3.62091       -2.18973        0.13302
C          1.31895       -4.38109        1.64663
H          2.36932       -2.76937        2.51186
C          4.30900       -2.99694       -0.77708
C          4.32923       -1.25550        0.90257
H          1.22692       -4.95589        2.56532
H          0.88842       -4.82474        0.75017
C          5.69512       -2.88736       -0.91362
H          3.75611       -3.71263       -1.38228
C          5.71398       -1.15827        0.77449
H          3.78093       -0.59464        1.57041
C          6.40203       -1.97352       -0.12942
H          6.22091       -3.51605       -1.62883
H          6.25568       -0.42830        1.37001
H          7.48173       -1.88887       -0.22981
111
IN3-5Ru	Energy: -2733650.9177103
Ru         1.97797        0.36760        0.62499
P         -3.16793       -2.18018       -0.69736
P          1.62033       -0.94494       -1.09659
N          2.61552       -1.29173        1.86243
N          4.04240        0.43726        0.35805
C         -1.83630       -1.84229       -1.90262
C         -1.12174       -0.51371       -1.58858
C          0.26871       -0.38257       -2.22908
C          4.64152        1.21497       -0.56612
C          6.01900        1.20784       -0.75367
C          6.80312        0.38091        0.04732
C          6.18078       -0.40061        1.02274
C          4.79469       -0.35843        1.16202
C          4.03488       -1.10030        2.26212
C         -4.26152       -0.73454       -0.63377
C         -4.54643        0.02792       -1.78073
C         -5.34604        1.16631       -1.68065
C         -5.86906        1.54540       -0.43789
C         -5.59343        0.78410        0.70103
C         -4.78863       -0.35609        0.61252
C         -4.06693       -3.66708       -1.20565
C         -4.26615       -4.68465       -0.25871
C         -4.93662       -5.84966       -0.63762
C         -5.40633       -6.00081       -1.94335
C         -5.21177       -4.98393       -2.88388
C         -4.54347       -3.81766       -2.51785
C          1.12543       -2.69136       -0.72482
C          0.30304       -2.88968        0.40098
C         -0.23828       -4.15034        0.67133
C          0.03852       -5.22443       -0.17920
C          0.85729       -5.03832       -1.29738
C          1.39614       -3.77927       -1.57152
C          3.07764       -1.09655       -2.21215
C          4.12333       -1.98200       -1.90624
C          5.30963       -1.96535       -2.63854
C          5.47143       -1.05848       -3.68929
C          4.44191       -0.16707       -3.99653
C          3.25627       -0.17964       -3.25908
H          2.01735       -1.31523        2.69459
H          2.49681       -2.19303        1.40165
H         -1.16472       -2.70275       -1.84290
H         -2.25845       -1.84116       -2.91582
H         -1.02494       -0.35706       -0.50653
H         -1.72794        0.31725       -1.95835
H          0.33976       -0.91677       -3.18651
H          0.42655        0.69826       -2.35793
H          3.95616        1.84823       -1.12085
H          6.45854        1.83914       -1.51884
H          7.88182        0.34412       -0.07574
H          6.77352       -1.03868        1.66836
H          3.99804       -0.40872        3.11713
H         -4.13197       -0.25182       -2.74567
H         -5.55200        1.76530       -2.56285
H         -6.47919        2.44078       -0.36058
H         -5.98067        1.08845        1.66789
H         -4.54674       -0.93493        1.50128
H         -3.91009       -4.55400        0.76123
H         -5.09268       -6.63767        0.09354
H         -5.92770       -6.90974       -2.23128
H         -5.58071       -5.10069       -3.89901
H         -4.39822       -3.02939       -3.25245
H          0.05194       -2.04005        1.03548
H         -0.89858       -4.26470        1.52620
H         -0.38793       -6.20302        0.02571
H          1.07145       -5.87209       -1.96166
H          2.01761       -3.64142       -2.45163
H          4.00923       -2.68750       -1.08876
H          6.10938       -2.65681       -2.38559
H          6.39656       -1.04287       -4.25939
H          4.56485        0.54953       -4.80466
H          2.48043        0.54658       -3.48076
C          4.69539       -2.41262        2.75573
C          3.91626       -2.99609        3.94507
C          4.85631       -3.45705        1.63874
H          5.69679       -2.14962        3.12204
H          2.92313       -3.34679        3.64193
H          4.45165       -3.85171        4.37076
H          3.77868       -2.25225        4.73872
H          5.35847       -4.35157        2.02308
H          3.88460       -3.78160        1.24434
H          5.44569       -3.06832        0.80251
C          0.05375        0.99057        2.59298
H          0.72593        1.86571        2.48456
C          0.52008        0.17809        3.80611
C         -1.30863        1.56916        3.01458
Cl        -2.93698       -2.90421        2.59607
C          0.31460       -1.13194        3.99364
H          0.97889        0.76540        4.60564
C         -2.40531        0.71004        3.19000
C         -1.47475        2.94105        3.24756
H          0.59750       -1.62462        4.92117
H         -0.21714       -1.73344        3.26021
C         -3.64641        1.22083        3.57498
H         -2.28827       -0.35819        3.03385
C         -2.71981        3.45164        3.63299
H         -0.63498        3.60315        3.06634
C         -3.81177        2.59362        3.79566
H         -4.47887        0.53672        3.72415
H         -2.83818        4.51956        3.80495
H         -4.77699        2.98856        4.10461
O         -0.02516        0.28384        1.38967
O          1.94388        2.17743       -0.33658
P          0.71075        3.15101       -0.65265
O          0.01371        3.54126        0.68718
O         -0.29826        2.39872       -1.60218
O          1.23898        4.43074       -1.38091
K         -0.20235        6.04820        0.22532
K         -2.27851        2.39488        0.13985
K         -0.59539        4.32470       -3.28818
Cl        -2.83146        5.46766       -1.44701
H         -2.75303       -2.42188        0.68911
111
IN3-3Ru	Energy: -2733690.4365436
Ru         0.06743        0.32216       -0.60188
P          0.58068        2.48198       -0.72661
P         -1.76368        0.87831       -1.84479
N         -2.88302       -1.60882        1.02291
N         -1.16598       -2.99838       -0.42071
C          0.20299        3.29542       -2.39080
C          0.07587        2.29635       -3.55101
C         -1.20866        1.44282       -3.53796
C         -0.34812       -3.61173       -1.28759
C          0.12904       -4.91010       -1.08741
C         -0.23213       -5.57381        0.08736
C         -1.06646       -4.92709        1.00289
C         -1.54327       -3.64361        0.69314
C         -2.54175       -2.93763        1.60569
C          2.38567        2.89659       -0.58308
C          3.24478        2.50026       -1.62301
C          4.60282        2.82740       -1.58285
C          5.12773        3.53376       -0.49525
C          4.28422        3.91055        0.55659
C          2.92224        3.59733        0.50969
C         -0.19690        3.70911        0.41652
C         -1.05531        3.29064        1.44049
C         -1.66688        4.23226        2.27310
C         -1.43344        5.59397        2.08864
C         -0.58058        6.02074        1.06496
C          0.03212        5.08545        0.23345
C         -2.96007        2.15820       -1.27869
C         -3.51753        1.98307       -0.00504
C         -4.45273        2.88387        0.50155
C         -4.80382        4.01032       -0.24195
C         -4.24051        4.21133       -1.50465
C         -3.33918        3.28379       -2.02874
C         -2.84372       -0.55285       -2.30241
C         -4.17489       -0.68677       -1.87617
C         -4.91108       -1.82370       -2.22442
C         -4.33487       -2.82825       -3.00332
C         -3.00769       -2.70251       -3.42443
C         -2.26443       -1.57900       -3.06872
H         -2.10120       -0.89809        1.13866
H         -3.77769       -1.16903        1.42351
H         -0.71949        3.86935       -2.26145
H          1.00547        4.01190       -2.59243
H          0.92659        1.61095       -3.54122
H          0.11100        2.85300       -4.49680
H         -2.04524        1.94927       -4.03044
H         -1.01902        0.52924       -4.10452
H         -0.02990       -3.03164       -2.14379
H          0.78653       -5.36189       -1.82274
H          0.12270       -6.58187        0.28953
H         -1.36540       -5.42111        1.92223
H         -2.06244       -2.72575        2.56589
H          2.87075        1.89524       -2.43947
H          5.24945        2.51215       -2.39701
H          6.18271        3.79620       -0.46955
H          4.68059        4.46539        1.40355
H          2.27278        3.91941        1.31590
H         -1.23594        2.22934        1.58271
H         -2.33800        3.89146        3.05655
H         -1.91508        6.32383        2.73421
H         -0.39493        7.08113        0.91435
H          0.70036        5.42792       -0.55225
H         -3.23862        1.13168        0.60236
H         -4.90635        2.67328        1.46403
H         -5.52040        4.72496        0.15428
H         -4.51341        5.08433       -2.09230
H         -2.93859        3.45324       -3.02243
H         -4.64342        0.06660       -1.25138
H         -5.93400       -1.91689       -1.87189
H         -4.91310       -3.70784       -3.27402
H         -2.54582       -3.48787       -4.01757
H         -1.21928       -1.50503       -3.35846
C         -3.81058       -3.79398        1.88691
C         -4.50290       -3.36688        3.19001
C         -4.78056       -3.79241        0.69669
H         -3.44938       -4.82107        2.02633
H         -4.89824       -2.34905        3.11775
H         -5.34340       -4.03867        3.39976
H         -3.80950       -3.41752        4.03937
H         -5.56934       -4.53517        0.85826
H         -5.26368       -2.81482        0.59344
H         -4.27281       -4.03512       -0.24449
C         -0.21448       -0.50931        2.42007
H         -0.01130       -1.55602        2.09196
C         -1.11550       -0.60845        3.65310
C          1.13850        0.00920        2.92676
Cl        -5.43389       -0.19361        1.77005
C         -2.30677       -0.02243        3.78397
H         -0.71193       -1.21267        4.46768
C          1.48017        1.36414        2.89015
C          2.02522       -0.88094        3.55222
H         -2.90033       -0.14583        4.68513
H         -2.74886        0.57439        2.99398
C          2.67514        1.81394        3.46108
H          0.80026        2.06332        2.42393
C          3.22612       -0.44433        4.11712
H          1.75663       -1.93608        3.62363
C          3.55709        0.91559        4.07369
H          2.91614        2.87309        3.43441
H          3.89513       -1.15649        4.59334
H          4.47848        1.27082        4.52881
O         -0.84462        0.20609        1.40761
O          1.09451       -0.40798       -2.35118
P          2.31392       -1.09522       -1.57526
O          1.86740       -0.81302       -0.03599
O          3.67483       -0.41723       -1.85106
O          2.39530       -2.62599       -1.79578
K          2.38751       -3.27261        0.88835
K          4.33384        0.17555        0.74506
K          5.02208       -2.64999       -2.27681
Cl         5.46294       -2.80774        0.82159
H         -3.03503       -1.69695        0.01389
111
IN3-2'Ru	Energy: -2733695.0588348
Ru        -0.81945        0.02890        0.22356
P         -0.38511        1.11552       -1.82366
P         -1.61135       -1.78002       -0.92361
N         -2.58882        1.10431        0.66249
N         -1.36578       -0.81801        2.10061
C         -0.45643       -0.00120       -3.31355
C          0.30720       -1.31348       -3.07960
C         -0.44839       -2.39178       -2.27215
C         -0.63262       -1.74867        2.73947
C         -1.03824       -2.32628        3.93447
C         -2.25061       -1.92093        4.49142
C         -2.99288       -0.94024        3.84304
C         -2.52564       -0.38989        2.64583
C         -3.22707        0.76800        1.97919
C          1.21329        2.03793       -2.02287
C          1.56001        2.96639       -1.02637
C          2.71216        3.74764       -1.15404
C          3.54270        3.60718       -2.27190
C          3.21794        2.66544       -3.25444
C          2.06419        1.88896       -3.12739
C         -1.60203        2.43277       -2.28678
C         -1.84178        3.45724       -1.36024
C         -2.80558        4.43635       -1.60437
C         -3.53140        4.41869       -2.79603
C         -3.28745        3.41759       -3.74000
C         -2.33202        2.43059       -3.48951
C         -3.22115       -1.76289       -1.85042
C         -3.79084       -0.53093       -2.20291
C         -4.97251       -0.46605       -2.94391
C         -5.61131       -1.64217       -3.33801
C         -5.05233       -2.87862       -3.00114
C         -3.86498       -2.93871       -2.27051
C         -1.73596       -3.28872        0.13799
C         -2.95072       -3.65405        0.73882
C         -3.00548       -4.70091        1.65983
C         -1.84538       -5.40278        1.99326
C         -0.63090       -5.03819        1.40975
C         -0.56620       -3.98195        0.49859
H         -2.38900        2.11977        0.74533
H         -3.28648        1.02762       -0.07179
H         -1.51052       -0.20849       -3.51615
H         -0.07509        0.53146       -4.19020
H          1.24334       -1.07862       -2.56448
H          0.56036       -1.74945       -4.05904
H         -1.05322       -3.02651       -2.93063
H          0.29682       -3.02253       -1.78202
H          0.29601       -2.01356        2.25065
H         -0.41848       -3.08227        4.40431
H         -2.60786       -2.35304        5.42200
H         -3.92315       -0.58157        4.26865
H         -3.02506        1.64940        2.60422
H          0.95536        3.04324       -0.13126
H          2.95725        4.45955       -0.37105
H          4.42534        4.23376       -2.38364
H          3.85556        2.54492       -4.12744
H          1.84478        1.15954       -3.89926
H         -1.31425        3.49735       -0.41315
H         -2.99399        5.17016       -0.82751
H         -4.28762        5.17570       -2.98750
H         -3.84247        3.39919       -4.67506
H         -2.17166        1.66514       -4.24052
H         -3.29929        0.39303       -1.92405
H         -5.38383        0.50460       -3.20708
H         -6.53615       -1.59866       -3.90685
H         -5.54146       -3.79897       -3.30982
H         -3.44308       -3.90650       -2.01420
H         -3.86147       -3.12223        0.48620
H         -3.95629       -4.96683        2.11453
H         -1.88815       -6.22177        2.70673
H          0.28123       -5.56863        1.67373
H          0.40708       -3.67995        0.11652
C         -4.77146        0.63156        1.88985
C         -5.40038        1.84929        1.19030
C         -5.23406       -0.68383        1.24849
H         -5.12866        0.64446        2.92851
H         -5.24303        1.81630        0.10378
H         -6.48433        1.85134        1.35319
H         -4.97038        2.78755        1.55503
H         -6.32886       -0.72680        1.21469
H         -4.87282       -0.77516        0.21873
H         -4.87688       -1.55350        1.80972
O          0.51024        1.38015        1.24463
C          0.81146        1.44443        2.62699
H          1.01885        0.43771        3.03494
C         -0.29217        2.06061        3.44828
C          2.10905        2.24530        2.71986
Cl        -2.60916        4.12765        1.82583
C         -0.71952        1.55479        4.60661
H         -0.76217        2.95029        3.03085
C          3.32533        1.60076        2.97540
C          2.11398        3.62545        2.46461
H         -1.51617        2.03227        5.17197
H         -0.29997        0.64136        5.02778
C          4.52748        2.32120        2.98276
H          3.33517        0.52473        3.12490
C          3.30992        4.34417        2.46606
H          1.17425        4.13174        2.25990
C          4.52439        3.69577        2.72401
H          5.46281        1.81128        3.21101
H          3.29575        5.41503        2.27708
H          5.45322        4.26123        2.74711
O          1.15225       -0.87952        0.50849
P          2.62550       -1.39101       -0.11296
O          3.59502       -1.09086        1.04849
O          2.89343       -0.52281       -1.36097
O          2.49581       -2.89322       -0.45469
K          4.94211       -3.29418        0.96757
K          3.83374       -2.38027       -2.91273
K          4.73689        0.99727       -0.23268
Cl         6.45175       -1.91148       -1.35720
H          1.28124        0.07895        0.86781
111
IN3-2Ru	Energy: -2733714.0788100
Ru         0.79687        0.08233        0.07036
P          0.86025       -1.70540       -1.42613
P          2.13443        1.26871       -1.35871
N          2.24799       -0.59929        1.53998
N          0.72573        1.64825        1.56981
C          1.33668       -1.24325       -3.16669
C          0.70295        0.08445       -3.61752
C          1.46109        1.32922       -3.12074
C         -0.15994        2.66559        1.51919
C         -0.24508        3.62303        2.52077
C          0.61097        3.52116        3.61907
C          1.50626        2.45937        3.67577
C          1.54889        1.52475        2.63435
C          2.45818        0.31737        2.71036
C         -0.70514       -2.68126       -1.66882
C         -1.22702       -3.36399       -0.55542
C         -2.31667       -4.22595       -0.69422
C         -2.91321       -4.41752       -1.94697
C         -2.42633       -3.71189       -3.05306
C         -1.33571       -2.84359       -2.91177
C          2.03448       -3.09003       -1.06167
C          2.10652       -3.56904        0.25389
C          3.02951       -4.55272        0.61248
C          3.88584       -5.08631       -0.35157
C          3.80878       -4.63650       -1.67289
C          2.89149       -3.64617       -2.02811
C          3.88970        0.76502       -1.69129
C          4.35040       -0.48282       -1.24790
C          5.64240       -0.92390       -1.54298
C          6.50159       -0.11416       -2.28534
C          6.05467        1.12816       -2.74593
C          4.75970        1.55953       -2.45926
C          2.23294        3.08376       -0.99592
C          3.39019        3.72531       -0.53203
C          3.36869        5.08165       -0.19756
C          2.19001        5.81799       -0.32057
C          1.03077        5.18713       -0.77799
C          1.04686        3.83287       -1.10989
H          2.01482       -1.50881        1.98570
H          3.15057       -0.76798        1.10509
H          2.42858       -1.16170       -3.18268
H          1.08133       -2.06317       -3.84496
H         -0.33727        0.15320       -3.28994
H          0.69685        0.11511       -4.71563
H          2.32424        1.53713       -3.76425
H          0.79254        2.18921       -3.16937
H         -0.80972        2.67808        0.65153
H         -0.96294        4.43216        2.42982
H          0.57420        4.25053        4.42366
H          2.16169        2.33305        4.53056
H          2.13282       -0.26821        3.57780
H         -0.78611       -3.20639        0.42197
H         -2.68777       -4.76215        0.17551
H         -3.73463       -5.12117       -2.06261
H         -2.87293       -3.85657       -4.03495
H         -0.98641       -2.30376       -3.78459
H          1.46663       -3.17700        1.03629
H          3.07513       -4.84821        1.65613
H          4.61276       -5.84645       -0.07677
H          4.46733       -5.05207       -2.43195
H          2.86173       -3.31331       -3.05962
H          3.68950       -1.14216       -0.70090
H          5.96165       -1.90267       -1.19654
H          7.50998       -0.44933       -2.51254
H          6.71455        1.76064       -3.33411
H          4.42611        2.52492       -2.82954
H          4.31785        3.17485       -0.43190
H          4.27808        5.55937        0.15791
H          2.17474        6.87338       -0.06088
H          0.10249        5.74642       -0.86577
H          0.12953        3.33863       -1.41445
C          3.94973        0.67617        2.96321
C          4.82632       -0.58334        3.06379
C          4.51761        1.66910        1.94500
H          3.96661        1.15975        3.94975
H          5.01314       -1.02120        2.07410
H          5.80469       -0.31985        3.48264
H          4.35623       -1.35871        3.67621
H          5.55195        1.92897        2.19988
H          4.53132        1.23549        0.93977
H          3.93219        2.59287        1.90745
O         -0.98770       -0.91182        1.24646
C         -1.42917       -0.49653        2.51265
H         -1.40815        0.60511        2.60678
C         -0.58206       -1.07146        3.62342
C         -2.89378       -0.90547        2.75862
Cl         2.21086       -3.02853        3.61720
C         -0.23973       -0.41972        4.73558
H         -0.23113       -2.08873        3.46468
C         -3.65183       -0.24168        3.73688
C         -3.50936       -1.92109        2.01771
H          0.37652       -0.90170        5.48914
H         -0.53078        0.61550        4.91283
C         -4.99907       -0.55765        3.94446
H         -3.16997        0.51467        4.35405
C         -4.85462       -2.24155        2.22107
H         -2.92444       -2.43173        1.26381
C         -5.61149       -1.55463        3.17527
H         -5.56541       -0.03828        4.71453
H         -5.31556       -3.03644        1.63746
H         -6.65745       -1.80390        3.33183
O         -0.69296        1.20545       -1.14896
P         -2.24249        1.17466       -1.27049
O         -2.87983        2.50535       -0.79282
O         -2.75628        0.00910       -0.22716
O         -2.74989        0.75233       -2.66734
K         -4.48681        2.74004       -2.91967
K         -4.36178       -1.29928       -1.85192
K         -4.58957        1.53747        1.07093
Cl        -6.51896        0.96480       -1.36319
H         -1.96057       -0.40511        0.36113
111
IN3-1Ru	Energy: -2733703.5786878
Ru        -0.69237        0.02083        0.03716
P         -0.38404        2.19253       -0.78270
P         -1.26622       -0.67826       -2.02019
N         -2.60744        0.33675        0.97810
N         -1.09820       -1.89453        0.89816
C         -0.34389        2.33060       -2.64044
C          0.53751        1.24363       -3.27533
C         -0.13783       -0.13387       -3.41388
C         -0.22099       -2.91444        0.83900
C         -0.53772       -4.18647        1.29382
C         -1.80651       -4.41135        1.82183
C         -2.69780       -3.34701        1.91289
C         -2.31460       -2.08345        1.45901
C         -3.16052       -0.85638        1.69734
C          1.09264        3.17985       -0.24322
C          2.03345        3.71739       -1.13488
C          3.07614        4.52316       -0.67254
C          3.20430        4.79687        0.69474
C          2.28987        4.23915        1.59378
C          1.24825        3.43460        1.12657
C         -1.74431        3.37943       -0.34532
C         -2.14810        3.45136        0.99606
C         -3.22519        4.24646        1.38650
C         -3.90979        5.00613        0.43615
C         -3.50283        4.96865       -0.90003
C         -2.42946        4.16373       -1.28991
C         -2.92607       -0.21070       -2.70614
C         -3.58593        0.92853       -2.22238
C         -4.80843        1.33900       -2.75736
C         -5.39693        0.60843       -3.78993
C         -4.74446       -0.51981       -4.29476
C         -3.51782       -0.92149       -3.76437
C         -1.21532       -2.51729       -2.17207
C         -2.37210       -3.28176       -1.95615
C         -2.31682       -4.67567       -1.95968
C         -1.10190       -5.32602       -2.18246
C          0.05554       -4.57174       -2.38335
C          0.01202       -3.17655       -2.36592
H         -2.57981        1.06319        1.71752
H         -3.28888        0.65989        0.29723
H         -1.37477        2.24227       -2.99677
H         -0.00453        3.33322       -2.91882
H          1.45188        1.13165       -2.68344
H          0.82723        1.57118       -4.28491
H         -0.75750       -0.17838       -4.31811
H          0.64128       -0.89301       -3.49627
H          0.73208       -2.65976        0.39249
H          0.19979       -4.97829        1.22873
H         -2.09388       -5.39707        2.17697
H         -3.67810       -3.48466        2.35481
H         -3.02370       -0.60385        2.75838
H          1.97422        3.50132       -2.19466
H          3.78525        4.94438       -1.38169
H          4.00213        5.44431        1.05168
H          2.37700        4.41889        2.66141
H          0.56744        3.00572        1.85173
H         -1.65662        2.86911        1.76759
H         -3.52281        4.22825        2.43052
H         -4.75493        5.62237        0.73179
H         -4.02162        5.56550       -1.64640
H         -2.14318        4.15442       -2.33590
H         -3.13876        1.52434       -1.43746
H         -5.28954        2.22906       -2.36131
H         -6.35302        0.91696       -4.20383
H         -5.19081       -1.08959       -5.10554
H         -3.02531       -1.80078       -4.16847
H         -3.32319       -2.79089       -1.78571
H         -3.22359       -5.24948       -1.78713
H         -1.05737       -6.41219       -2.18989
H          1.01007       -5.06844       -2.54004
H          0.94239       -2.62087       -2.43644
C         -4.68868       -1.03889        1.49966
C         -5.44049        0.27163        1.79222
C         -5.07362       -1.61299        0.12968
H         -5.00211       -1.76058        2.26630
H         -5.31262        0.99964        0.98036
H         -6.51512        0.07407        1.87758
H         -5.08120        0.74096        2.71354
H         -6.16207       -1.71695        0.05280
H         -4.75061       -0.95863       -0.68703
H         -4.62750       -2.59983       -0.02995
C          1.14516        0.34467        2.85635
H          0.37720        0.47995        2.02782
C          0.88002        1.43219        3.87495
C          0.87740       -1.03030        3.47961
Cl        -2.69147        1.66905        3.85437
C          1.83341        2.20481        4.39719
H         -0.15937        1.54500        4.17688
C          1.86138       -2.02410        3.46586
C         -0.35650       -1.29860        4.09040
H          1.59654        2.95178        5.15028
H          2.87347        2.10486        4.10045
C          1.61882       -3.26748        4.05551
H          2.80822       -1.82741        2.97711
C         -0.59590       -2.54230        4.67364
H         -1.12580       -0.52953        4.11949
C          0.39051       -3.53279        4.66103
H          2.39460       -4.03047        4.04072
H         -1.55737       -2.73504        5.14303
H          0.20181       -4.50014        5.12033
H          2.60887       -0.23689        1.61113
O          2.42701        0.47298        2.32775
O          1.03505       -0.86278       -0.76174
P          2.59517       -0.67339       -0.90638
O          3.24765       -1.05608        0.48378
O          2.94609        0.79912       -1.27743
O          3.11445       -1.65842       -2.00294
K          5.09711       -2.60933       -0.41292
K          4.43826        1.47900        0.80029
K          4.57071        0.23711       -3.23607
Cl         6.77745       -0.04465       -1.06206
101
IN2-5Ru	Energy: -1987795.0146562
Ru        -0.12068       -0.28853       -0.20513
Cl         0.72565       -1.40673       -2.32634
P          0.71323        1.80498       -0.68781
P         -2.01486        0.22975       -1.29151
N         -0.33335        0.00269        1.86990
N         -0.79178       -2.24680        0.56790
C         -0.18118        2.74232       -2.03081
C         -0.47583        1.78981       -3.20779
C         -1.71491        0.88547       -3.02856
C         -0.84371       -3.38062       -0.16028
C         -1.23123       -4.60123        0.37674
C         -1.56374       -4.66136        1.73038
C         -1.49129       -3.49682        2.48695
C         -1.11111       -2.29352        1.88317
C         -1.01433       -1.00528        2.67475
C          2.46825        1.96748       -1.24834
C          3.22515        0.84592       -1.60234
C          4.54913        0.99533       -2.02458
C          5.12629        2.26211       -2.09601
C          4.37699        3.38944       -1.74226
C          3.05806        3.24234       -1.31830
C          0.73070        2.95284        0.76177
C          1.55225        2.59514        1.84642
C          1.57034        3.36612        3.00761
C          0.77203        4.51018        3.10552
C         -0.03611        4.88077        2.03041
C         -0.05554        4.10820        0.86500
C         -3.13769        1.55714       -0.63497
C         -2.77225        2.26810        0.51367
C         -3.55855        3.31963        0.98945
C         -4.73433        3.66753        0.32443
C         -5.11832        2.95929       -0.81881
C         -4.32465        1.91669       -1.29670
C         -3.17285       -1.17550       -1.62283
C         -4.39349       -1.32947       -0.94865
C         -5.18263       -2.46324       -1.15440
C         -4.76634       -3.45917       -2.03910
C         -3.55357       -3.31468       -2.71678
C         -2.76003       -2.18662       -2.50792
H          1.27893       -0.51766        1.67480
H         -0.43669        0.92424        2.28373
H         -1.11180        3.16205       -1.63619
H          0.45058        3.57646       -2.35217
H          0.39676        1.15377       -3.38705
H         -0.62422        2.38488       -4.11751
H         -2.62463        1.41334       -3.33523
H         -1.60382        0.01253       -3.67548
H         -0.54302       -3.27555       -1.19528
H         -1.26349       -5.48082       -0.25763
H         -1.86479       -5.59893        2.18945
H         -1.72443       -3.50708        3.54695
H         -0.37593       -1.24298        3.55056
H          2.78519       -0.13938       -1.54820
H          5.12614        0.11077       -2.27491
H          6.15839        2.37509       -2.41880
H          4.82231        4.38014       -1.78976
H          2.49053        4.12200       -1.02366
H          2.16956        1.70448        1.77407
H          2.20863        3.07378        3.83744
H          0.78520        5.11004        4.01169
H         -0.65251        5.77417        2.09222
H         -0.69793        4.41232        0.04584
H         -1.86831        1.98553        1.03663
H         -3.24423        3.86199        1.87712
H         -5.35106        4.48339        0.69217
H         -6.03583        3.22087       -1.33948
H         -4.64050        1.36931       -2.18086
H         -4.73828       -0.56403       -0.26312
H         -6.12541       -2.56345       -0.62264
H         -5.38228       -4.34012       -2.20013
H         -3.21781       -4.08495       -3.40648
H         -1.79886       -2.10648       -3.00674
C         -2.39255       -0.63442        3.32403
C         -2.29412        0.69677        4.08184
C         -3.57112       -0.63466        2.34886
H         -2.58217       -1.41736        4.07430
H         -2.19745        1.54273        3.39216
H         -3.19819        0.86644        4.67784
H         -1.43195        0.71299        4.76025
H         -4.50659       -0.40782        2.87524
H         -3.43424        0.12157        1.57702
H         -3.68788       -1.60412        1.85458
O          1.98192       -0.67270        0.94927
C          2.55795       -1.99560        0.90217
H          1.98456       -2.57447        0.16526
C          3.38860       -3.21981        2.97465
H          4.42539       -3.20476        2.65166
H          3.17538       -3.70617        3.92312
C          3.98153       -1.87271        0.40361
C          2.41354       -2.67633        2.24586
H          1.38607       -2.73005        2.60477
C          4.87734       -0.99102        1.02242
H          4.52806       -0.38220        1.85067
C          4.41783       -2.63142       -0.68588
H          3.71677       -3.29044       -1.19161
C          5.73554       -2.52806       -1.14078
H          6.06092       -3.12096       -1.99168
C          6.62651       -1.65784       -0.50987
H          7.65060       -1.57292       -0.86434
C          6.19140       -0.88437        0.57102
H          6.87531       -0.19222        1.05529
128
IN2-2Ru	Energy: -2962247.0658539
Ru        -1.08344       -0.15577        0.19468
Cl        -4.33275        3.07926        1.91933
P         -1.91078        0.21681       -1.96800
P         -1.61909       -2.32952       -0.03290
N         -2.68834        0.37893        1.56370
N         -0.11776       -0.27565        2.10967
C         -2.01986       -1.30013       -3.05612
C         -0.93261       -2.37144       -2.88328
C         -0.85787       -3.12822       -1.53614
C          1.16810       -0.65187        2.25949
C          1.82566       -0.55939        3.47999
C          1.15344       -0.01183        4.57119
C         -0.17029        0.38334        4.40836
C         -0.79855        0.21345        3.17049
C         -2.25943        0.55839        2.98893
C         -0.84802        1.38976       -2.92995
C         -1.13213        2.76358       -2.89872
C         -0.35344        3.67076       -3.62030
C          0.71243        3.21585       -4.39794
C          1.01215        1.85120       -4.41582
C          0.25453        0.94170       -3.67537
C         -3.58658        0.94789       -2.22367
C         -4.07192        1.83380       -1.25397
C         -5.34679        2.39342       -1.35671
C         -6.15401        2.07509       -2.44934
C         -5.67596        1.20714       -3.43656
C         -4.40219        0.64785       -3.32862
C         -3.41421       -2.76499       -0.26886
C         -4.39472       -1.76495       -0.34136
C         -5.73228       -2.07832       -0.59655
C         -6.11495       -3.40621       -0.77917
C         -5.15072       -4.41703       -0.71407
C         -3.81604       -4.09921       -0.46650
C         -1.04944       -3.52823        1.26438
C         -1.91156       -4.26284        2.09154
C         -1.40374       -5.11678        3.07346
C         -0.02538       -5.24887        3.24595
C          0.84019       -4.52084        2.42537
C          0.33940       -3.66634        1.44101
H         -3.17077        1.27273        1.34376
H         -3.43292       -0.31328        1.54925
H         -3.01186       -1.72373       -2.86428
H         -2.01062       -0.95761       -4.09703
H          0.05842       -1.94866       -3.05238
H         -1.09834       -3.11653       -3.67439
H         -1.29895       -4.12879       -1.60949
H          0.19594       -3.24435       -1.27334
H          1.65360       -1.05289        1.37440
H          2.85683       -0.88933        3.56033
H          1.64663        0.10403        5.53271
H         -0.72610        0.81464        5.23413
H         -2.39743        1.62489        3.20171
H         -1.97094        3.13248       -2.31856
H         -0.59144        4.73052       -3.58189
H          1.30821        3.91797       -4.97589
H          1.84419        1.49022       -5.01963
H          0.55101       -0.09975       -3.65460
H         -3.47229        2.09716       -0.39254
H         -5.67964        3.04903       -0.55761
H         -7.15163        2.49862       -2.53482
H         -6.29800        0.96033       -4.29369
H         -4.05746       -0.02126       -4.10984
H         -4.12003       -0.72336       -0.25070
H         -6.46013       -1.27485       -0.66454
H         -7.15387       -3.65519       -0.97791
H         -5.43831       -5.45504       -0.86035
H         -3.08326       -4.89962       -0.41625
H         -2.98620       -4.17136        1.98379
H         -2.09061       -5.67374        3.70553
H          0.36920       -5.90979        4.01363
H          1.91715       -4.60585        2.55747
H          1.03951       -3.10087        0.82350
C         -3.16446       -0.22112        3.98905
C         -4.62968        0.23310        3.92467
C         -3.05051       -1.73846        3.80866
H         -2.78849        0.02909        4.99014
H         -5.10235       -0.05964        2.97927
H         -5.19626       -0.24219        4.73487
H         -4.72474        1.31911        3.99196
H         -3.63592       -2.26121        4.57366
H         -3.44947       -2.04803        2.83580
H         -2.01684       -2.09160        3.86842
O         -0.72121        2.22466        0.45528
O          0.30119        4.24360        0.50850
N          2.44963        2.16548        1.00721
C          3.66416        2.44028        0.70454
C          0.26615        2.94240        0.28320
C          6.10795        2.12513        1.18245
H          6.33908        2.48691        0.18491
C         -0.83104        5.04243        1.04769
C          4.77233        2.09560        1.62183
C          1.60731        2.40944       -0.17656
C          2.43335        3.30248       -1.12738
H          2.23616        3.05521       -2.17056
H          2.19961        4.35823       -0.96515
C          3.87791        2.99128       -0.69406
H          4.30948        2.19559       -1.31077
H          4.54683        3.86003       -0.71248
C          7.14167        1.67345        2.00966
H          8.16796        1.69939        1.65305
C          4.49971        1.63323        2.92476
H          3.46811        1.61603        3.25798
C          6.85685        1.19768        3.29191
H          7.66004        0.85269        3.93741
C          5.53117        1.18813        3.74802
H          5.30594        0.83786        4.75240
C         -2.00044        4.99197        0.06785
H         -1.65674        5.26874       -0.93608
H         -2.77180        5.69858        0.38760
H         -2.46345        4.00787        0.05551
C         -0.22217        6.44389        1.10904
H          0.65755        6.45522        1.76115
H         -0.96074        7.14836        1.50457
H          0.08042        6.77856        0.11083
C         -1.18009        4.52743        2.44111
H         -1.62687        3.53698        2.38759
H         -1.92664        5.18447        2.89617
H         -0.28118        4.51146        3.06890
H          1.42045        1.42932       -0.62359
O          0.70650       -0.41002       -0.98652
P          2.11310       -1.06390       -1.26955
K          3.14378       -4.04687       -1.84452
O          3.21123        0.04660       -1.27552
O          2.08635       -1.77678       -2.67079
O          2.46192       -2.13313       -0.15860
K          4.84805       -1.07757        0.46266
K          4.19454       -0.50300       -3.61263
Cl         5.96797       -2.68012       -2.09322
111
IN2-1Ru	Energy: -2733715.1224900
Ru         0.82112        0.07507        0.05631
P          0.92038       -1.67547       -1.47228
P          2.10649        1.32561       -1.33923
N          2.29451       -0.57679        1.54089
N          0.65653        1.59996        1.59175
C          1.36796       -1.17220       -3.20837
C          0.71449        0.15473       -3.63056
C          1.45715        1.39695       -3.10784
C         -0.27339        2.57818        1.54384
C         -0.45611        3.47385        2.58908
C          0.34264        3.34938        3.72770
C          1.28690        2.33019        3.77662
C          1.43262        1.46007        2.68932
C          2.40676        0.30241        2.75007
C         -0.63872       -2.66256       -1.70959
C         -1.11801       -3.41280       -0.62118
C         -2.20831       -4.27178       -0.77036
C         -2.84629       -4.39493       -2.01099
C         -2.40094       -3.62348       -3.08996
C         -1.31260       -2.75527       -2.93645
C          2.12342       -3.04623       -1.15151
C          2.23057       -3.54233        0.15521
C          3.17431       -4.51724        0.48166
C          4.01970       -5.02355       -0.50654
C          3.90933       -4.55589       -1.81920
C          2.96955       -3.57552       -2.14223
C          3.88246        0.88660       -1.64230
C          4.37054       -0.36140       -1.22847
C          5.68242       -0.75241       -1.50648
C          6.53280        0.10708       -2.20164
C          6.05800        1.34935       -2.63354
C          4.74405        1.73171       -2.36437
C          2.12531        3.13184       -0.92854
C          3.24780        3.80232       -0.42238
C          3.16843        5.14761       -0.05357
C          1.96535        5.84219       -0.18331
C          0.84037        5.18107       -0.68206
C          0.91335        3.83789       -1.04982
H          2.13645       -1.52169        1.94449
H          3.21260       -0.64294        1.11044
H          2.45922       -1.07775       -3.23375
H          1.11259       -1.98393       -3.89678
H         -0.32674        0.20389       -3.30184
H          0.71180        0.20810       -4.72805
H          2.33029        1.61739       -3.73407
H          0.78478        2.25391       -3.15700
H         -0.88229        2.60628        0.64668
H         -1.20560        4.25430        2.50074
H          0.22601        4.02907        4.56749
H          1.90281        2.18738        4.65794
H          2.09071       -0.33411        3.58467
H         -0.63876       -3.32304        0.34662
H         -2.54488       -4.86156        0.07853
H         -3.66800       -5.09610       -2.13892
H         -2.88241       -3.71189       -4.06196
H         -1.00246       -2.15639       -3.78455
H          1.60178       -3.17187        0.95671
H          3.24223       -4.82981        1.51918
H          4.76317       -5.77651       -0.25753
H          4.55901       -4.95017       -2.59698
H          2.91316       -3.23005       -3.16846
H          3.71759       -1.05868       -0.71962
H          6.02455       -1.73171       -1.18407
H          7.55613       -0.18961       -2.41506
H          6.71102        2.02014       -3.18580
H          4.38834        2.69733       -2.71268
H          4.19296        3.28374       -0.31516
H          4.05149        5.64918        0.33403
H          1.90476        6.88895        0.10348
H         -0.10695        5.70653       -0.77440
H          0.01933        3.31843       -1.38173
C          3.86575        0.74029        3.05895
C          4.80479       -0.47172        3.17694
C          4.40642        1.77096        2.06292
H          3.82597        1.21704        4.04811
H          5.04101       -0.89305        2.19100
H          5.75557       -0.16090        3.62574
H          4.35924       -1.27564        3.77054
H          5.41969        2.08109        2.34434
H          4.46562        1.35004        1.05314
H          3.77498        2.66371        2.01916
O         -0.99918       -0.97107        1.25631
C         -1.45268       -0.61987        2.56079
H         -1.38946        0.46896        2.70482
C         -0.59356       -1.29626        3.59456
C         -2.92206       -1.00745        2.74893
Cl         2.28718       -3.07885        3.52962
C         -0.24720       -0.74768        4.75870
H         -0.23375       -2.29000        3.33860
C         -3.70790       -0.31229        3.67975
C         -3.51504       -2.03516        2.00604
H          0.38388       -1.29434        5.45261
H         -0.54812        0.26217        5.03590
C         -5.06572       -0.61091        3.84022
H         -3.24587        0.46030        4.29238
C         -4.86998       -2.33550        2.16237
H         -2.90974       -2.57227        1.28577
C         -5.65632       -1.61816        3.06959
H         -5.65754       -0.06673        4.57280
H         -5.31632       -3.13841        1.57873
H         -6.71086       -1.85151        3.18723
O         -0.64583        1.13832       -1.12834
P         -2.21574        1.09216       -1.23542
O         -2.79202        2.49559       -0.86379
O         -2.74612        0.03009       -0.16620
O         -2.67696        0.64553       -2.65147
K         -4.35836        2.64598       -3.00259
K         -4.34936       -1.30039       -1.73958
K         -4.53391        1.60463        0.99870
Cl        -6.50316        1.01178       -1.40194
H         -1.72998       -0.57119        0.58617
103
IN1-P2Ru	Energy: -2277000.9033217
Ru         1.38005       -0.14391       -0.85458
P          1.63789        1.78100        0.36476
P         -2.88813        1.34051        0.52114
N          2.71401       -1.34681        0.35572
N          1.32045       -2.11216       -1.81409
C          0.16321        2.40479        1.32916
C         -0.80866        3.20789        0.43552
C         -2.27879        3.08297        0.87782
C          0.40114       -2.49207       -2.71568
C          0.33138       -3.79285       -3.20823
C          1.25747       -4.72738       -2.75417
C          2.23212       -4.32459       -1.83889
C          2.24780       -3.00602       -1.38477
C          3.32173       -2.42758       -0.47569
C          2.22040        3.34076       -0.41667
C          2.07205        3.52118       -1.79844
C          2.43404        4.73719       -2.38330
C          2.94713        5.77309       -1.60121
C          3.09846        5.59697       -0.22252
C          2.73444        4.38673        0.36685
C          2.89961        1.46845        1.67508
C          4.26174        1.49294        1.32334
C          5.23324        1.04757        2.22166
C          4.86207        0.56675        3.48166
C          3.51176        0.53403        3.83738
C          2.53725        0.97848        2.93928
C         -3.67082        0.71693        2.06097
C         -3.18897        1.06752        3.33379
C         -3.65875        0.42211        4.47975
C         -4.61233       -0.59234        4.37592
C         -5.08849       -0.96055        3.11491
C         -4.62046       -0.31880        1.96927
C         -4.27523        1.58031       -0.65552
C         -3.98996        1.40810       -2.01989
C         -4.99053        1.60038       -2.97530
C         -6.28218        1.95198       -2.57898
C         -6.57311        2.12150       -1.22206
C         -5.57468        1.94172       -0.26462
H          3.46109       -0.76319        0.73087
H          2.20415       -1.73500        1.15121
H         -0.32546        1.51560        1.74338
H          0.50495        3.01410        2.17470
H         -0.72950        2.87205       -0.60463
H         -0.50552        4.26094        0.44155
H         -2.40025        3.32900        1.93904
H         -2.90804        3.77934        0.31371
H         -0.27677       -1.70972       -3.03834
H         -0.43611       -4.05504       -3.92887
H          1.23311       -5.75369       -3.10927
H          2.97381       -5.03191       -1.48694
H          3.99551       -1.88773       -1.15226
H          1.68094        2.71351       -2.40610
H          2.31985        4.86806       -3.45600
H          3.23194        6.71550       -2.06247
H          3.50007        6.39959        0.39103
H          2.85936        4.25229        1.43873
H          4.54905        1.83429        0.33284
H          6.28098        1.06960        1.93378
H          5.61958        0.21904        4.17893
H          3.21449        0.16231        4.81483
H          1.49020        0.93046        3.22593
H         -2.43497        1.84244        3.44040
H         -3.27788        0.71513        5.45490
H         -4.97705       -1.09430        5.26802
H         -5.82098       -1.75760        3.01806
H         -4.98568       -0.63259        0.99594
H         -2.98453        1.13256       -2.32812
H         -4.75826        1.46999       -4.02897
H         -7.06149        2.09412       -3.32332
H         -7.57737        2.39682       -0.90998
H         -5.80792        2.06835        0.78902
C          4.17218       -3.43310        0.33254
C          5.35839       -2.71823        1.00196
C          3.37086       -4.23396        1.36879
H          4.59331       -4.13636       -0.39892
H          5.02555       -2.03214        1.79019
H          6.03136       -3.44723        1.46694
H          5.93639       -2.13648        0.27474
H          3.99990       -5.00515        1.82706
H          3.01492       -3.58451        2.17652
H          2.49893       -4.72675        0.92561
Cl        -0.29729        0.84022       -2.42640
O         -0.50313       -0.67439        0.45690
C         -1.17046       -1.78919        1.05881
H         -1.19682        0.00440        0.22698
H         -1.58271       -1.44703        2.02021
C         -0.16901       -2.87735        1.32974
C         -2.33616       -2.30649        0.21787
Cl         3.35137        0.39844       -2.17679
C          0.10025       -3.33247        2.55507
H          0.29698       -3.31869        0.45146
C         -3.20922       -3.24348        0.78708
C         -2.58943       -1.83135       -1.07241
H          0.78424       -4.15807        2.72460
H         -0.37310       -2.90157        3.43521
C         -4.32506       -3.69188        0.08274
H         -3.01711       -3.60915        1.79298
C         -3.71486       -2.27424       -1.77412
H         -1.93038       -1.09496       -1.51946
C         -4.58517       -3.20210       -1.20163
H         -4.99750       -4.41435        0.53833
H         -3.91507       -1.87330       -2.76393
H         -5.46265       -3.53915       -1.74709
103
IN1-P1Ru	Energy: -2276996.2843249
Ru         1.56380        0.79605        0.69872
P         -2.88478        0.49523       -1.00548
P          0.99837       -0.45743       -1.15537
N          3.11735       -0.59033        1.33240
N          3.19226        1.55476       -0.28712
C         -2.15258        0.30234       -2.72435
C         -0.86270        1.13937       -2.88403
C          0.47401        0.38490       -2.75147
C          3.11817        2.51091       -1.23929
C          4.24096        2.98455       -1.90590
C          5.49040        2.46054       -1.57863
C          5.56997        1.50116       -0.57109
C          4.41345        1.06590        0.07411
C          4.41737        0.15177        1.28683
C         -3.68959        2.15419       -1.17979
C         -3.38670        3.14464       -0.23504
C         -3.96962        4.41240       -0.31975
C         -4.86517        4.70380       -1.34845
C         -5.18191        3.72210       -2.29351
C         -4.59914        2.45876       -2.20786
C         -4.35021       -0.63207       -1.08673
C         -5.60318       -0.25575       -0.57057
C         -6.64429       -1.18076       -0.46718
C         -6.45723       -2.50330       -0.87615
C         -5.21704       -2.89014       -1.38872
C         -4.17658       -1.96681       -1.48805
C         -0.13116       -1.91508       -1.01345
C         -0.65853       -2.26033        0.23409
C         -1.43273       -3.41541        0.38713
C         -1.66196       -4.25074       -0.70472
C         -1.13159       -3.92127       -1.95774
C         -0.37793       -2.75895       -2.11246
C          2.50506       -1.35033       -1.82279
C          2.75422       -2.69570       -1.49508
C          3.87286       -3.36584       -1.99668
C          4.77590       -2.70321       -2.82847
C          4.56075       -1.35838       -3.13580
C          3.44331       -0.68923       -2.63395
H          2.92943       -0.86899        2.29510
H          3.17206       -1.43721        0.76528
H         -1.95606       -0.75927       -2.89759
H         -2.89573        0.61049       -3.46744
H         -0.86376        1.98551       -2.19317
H         -0.85556        1.56786       -3.89555
H          0.55152       -0.37604       -3.53827
H          1.27693        1.10600       -2.94160
H          2.12087        2.88841       -1.43221
H          4.12578        3.75327       -2.66294
H          6.38890        2.80023       -2.08507
H          6.53113        1.09446       -0.28103
H          4.35128        0.83937        2.13854
H         -2.67542        2.92999        0.55456
H         -3.71740        5.16989        0.41761
H         -5.31814        5.68977       -1.41565
H         -5.88458        3.94201       -3.09359
H         -4.86917        1.69586       -2.93398
H         -5.76988        0.76811       -0.24896
H         -7.60506       -0.86394       -0.06851
H         -7.26772       -3.22293       -0.79519
H         -5.05260       -3.91708       -1.70645
H         -3.21649       -2.30043       -1.86423
H         -0.46082       -1.63047        1.08968
H         -1.85549       -3.64421        1.35958
H         -2.26012       -5.15042       -0.58713
H         -1.30777       -4.56770       -2.81366
H          0.04516       -2.52760       -3.08583
H          2.04936       -3.24072       -0.87471
H          4.03114       -4.41012       -1.74013
H          5.64181       -3.22555       -3.22572
H          5.26225       -0.82351       -3.77083
H          3.31005        0.35596       -2.88905
C          5.66479       -0.73408        1.49630
C          5.60039       -1.43037        2.86564
C          5.90303       -1.75171        0.37506
H          6.52097       -0.04623        1.53050
H          4.80619       -2.18725        2.89214
H          6.54305       -1.94646        3.07700
H          5.41489       -0.71435        3.67460
H          6.85192       -2.27748        0.53016
H          5.11383       -2.51078        0.34928
H          5.92742       -1.28388       -0.61253
Cl         0.06504        2.64163        0.11957
O          0.06106        0.08218        2.44452
C         -1.34744        0.48107        2.56199
H          0.58652        0.71013        2.99702
H         -1.62342        0.92159        1.60234
C         -1.50078        1.49925        3.66863
C         -2.19336       -0.74833        2.83114
Cl         2.27687        2.03991        2.83587
C         -1.40806        2.81469        3.46688
H         -1.66314        1.09732        4.66840
C         -1.72241       -1.79494        3.63374
C         -3.48916       -0.82654        2.31006
H         -1.49217        3.51785        4.29162
H         -1.19817        3.22144        2.48139
C         -2.53037       -2.90353        3.89719
H         -0.71412       -1.74213        4.03350
C         -4.29296       -1.94032        2.55418
H         -3.86688       -0.01715        1.69571
C         -3.81552       -2.98317        3.35151
H         -2.15307       -3.70925        4.52245
H         -5.27985       -1.99468        2.10334
H         -4.43761       -3.85360        3.54394
103
IN1-N2Ru	Energy: -2276996.6580193
Ru        -0.96620        0.88533       -0.47048
P          0.64465        2.19526        0.58056
P         -1.74072        0.16875        1.54525
N         -0.77530       -2.98543       -0.63393
N         -2.55022       -0.36823       -1.53106
C          0.45443        2.30248        2.43098
C         -0.98500        2.66828        2.83224
C         -1.96654        1.47963        2.87138
C         -3.79366        0.14868       -1.62727
C         -4.90434       -0.57937       -2.03284
C         -4.74127       -1.92458       -2.34469
C         -3.45920       -2.45526       -2.28737
C         -2.37420       -1.65919       -1.90468
C         -0.97091       -2.24209       -1.89067
C          0.69088        3.97370        0.06009
C          0.14276        4.36286       -1.17029
C          0.24621        5.68722       -1.60054
C          0.89095        6.63909       -0.81033
C          1.44889        6.25847        0.41230
C          1.35611        4.93422        0.83912
C          2.45389        1.81807        0.41864
C          3.12926        2.25717       -0.73400
C          4.51834        2.16756       -0.81917
C          5.25816        1.63152        0.23981
C          4.59256        1.15391        1.36934
C          3.19955        1.23635        1.45477
C         -0.66111       -1.04435        2.43098
C          0.63218       -1.31861        1.96576
C          1.48243       -2.15830        2.69092
C          1.04075       -2.74899        3.87531
C         -0.25536       -2.50080        4.33570
C         -1.09802       -1.65025        3.62059
C         -3.38977       -0.65602        1.53311
C         -3.47378       -2.04434        1.34163
C         -4.71858       -2.66840        1.25465
C         -5.89305       -1.91923        1.35105
C         -5.81689       -0.53485        1.51359
C         -4.57448        0.09504        1.59354
H          0.20910       -2.95946       -0.37985
H         -1.04421       -3.96205       -0.74506
H          0.73040        1.33321        2.85699
H          1.16897        3.03172        2.82142
H         -1.37131        3.43123        2.15095
H         -0.96796        3.11981        3.83195
H         -1.89792        0.95776        3.83222
H         -2.98272        1.86733        2.78456
H         -3.89021        1.18684       -1.34141
H         -5.87368       -0.09399       -2.07206
H         -5.58646       -2.54320       -2.63353
H         -3.28809       -3.49387       -2.54684
H         -0.28049       -1.40084       -1.85657
H         -0.36031        3.63410       -1.79177
H         -0.18578        5.97117       -2.55629
H          0.96421        7.67049       -1.14557
H          1.96229        6.98943        1.03166
H          1.82596        4.65617        1.77760
H          2.56544        2.68965       -1.55347
H          5.02379        2.53080       -1.70992
H          6.34186        1.57855        0.17908
H          5.15291        0.71902        2.19262
H          2.71001        0.85296        2.34295
H          0.98528       -0.89753        1.02901
H          2.48322       -2.35307        2.32338
H          1.70290       -3.40629        4.43290
H         -0.60981       -2.96622        5.25188
H         -2.10624       -1.46717        3.98317
H         -2.56387       -2.62540        1.22851
H         -4.76900       -3.74390        1.10468
H         -6.86119       -2.40936        1.28812
H         -6.72475        0.06019        1.56916
H         -4.53428        1.17653        1.67059
C         -0.66157       -3.02139       -3.20209
C         -0.79418       -2.09950       -4.42543
C          0.73053       -3.66052       -3.16257
H         -1.39173       -3.83994       -3.30039
H         -0.11038       -1.24798       -4.33917
H         -0.55927       -2.64476       -5.34714
H         -1.80676       -1.69462       -4.52241
H          0.94806       -4.16563       -4.11069
H          1.49271       -2.89709       -2.99052
H          0.81076       -4.40796       -2.36554
Cl         0.28811        1.09116       -2.61091
O          1.98943       -1.28104       -1.12440
C          3.41965       -1.39066       -1.04844
H          3.83827       -0.45869       -0.66206
C          4.01198       -1.66384       -2.41162
C          3.74813       -2.51071       -0.07999
Cl        -2.51596        2.71419       -0.23938
C          4.85650       -0.84145       -3.03451
H          3.70724       -2.60076       -2.87565
C          4.80318       -2.37059        0.82869
C          3.01824       -3.70602       -0.08725
H          5.26011       -1.07150       -4.01694
H          5.17101        0.09489       -2.58057
C          5.10878       -3.39364        1.72909
H          5.37761       -1.44924        0.83606
C          3.31911       -4.72904        0.81206
H          2.20453       -3.82279       -0.79240
C          4.36281       -4.57479        1.72797
H          5.92486       -3.26507        2.43553
H          2.73434       -5.64519        0.80220
H          4.59405       -5.36856        2.43324
H          1.76091       -0.51584       -1.69300
103
IN1-N1Ru	Energy: -2277011.7111306
Ru        -0.38083        0.60412       -0.11542
P         -2.50918        0.87534       -0.73082
P         -0.09545       -0.94270       -1.79218
N         -0.85552       -0.79176        1.49696
N          1.55109       -2.16958        1.21422
C         -2.96466        0.29061       -2.44669
C         -1.87119        0.60832       -3.48697
C         -0.59179       -0.26765       -3.45548
C          2.76645       -2.64008        0.89803
C          3.89197       -2.43910        1.69108
C          3.74022       -1.71514        2.87629
C          2.48674       -1.20578        3.19661
C          1.41280       -1.44536        2.32839
C          0.03815       -0.91771        2.68307
C         -3.23299        2.57485       -0.74681
C         -2.44103        3.72474       -0.64711
C         -3.03437        4.98851       -0.71904
C         -4.41282        5.11752       -0.88398
C         -5.21030        3.97317       -0.98139
C         -4.62355        2.71130       -0.91570
C         -3.66098       -0.05149        0.37999
C         -4.17521        0.57842        1.52683
C         -4.92135       -0.14596        2.45878
C         -5.14729       -1.51224        2.27280
C         -4.61827       -2.15220        1.14962
C         -3.87987       -1.42907        0.21089
C         -1.02857       -2.54907       -1.68123
C         -0.80511       -3.37490       -0.56426
C         -1.55987       -4.53093       -0.36300
C         -2.54267       -4.90217       -1.28387
C         -2.73993       -4.12090       -2.42328
C         -1.98608       -2.96035       -2.62281
C          1.62321       -1.52337       -2.10379
C          1.89905       -2.77733       -2.67142
C          3.22013       -3.17753       -2.88167
C          4.27384       -2.32945       -2.52754
C          4.00462       -1.07896       -1.96768
C          2.68484       -0.67664       -1.75605
H         -1.74487       -0.44205        1.85020
H         -1.05000       -1.71629        1.11722
H         -3.19078       -0.77601       -2.41241
H         -3.89190        0.80496       -2.71751
H         -1.56840        1.65199       -3.36269
H         -2.31724        0.52577       -4.48600
H         -0.64363       -1.09797       -4.16837
H          0.26030        0.35123       -3.74839
H          2.83223       -3.19025       -0.03685
H          4.85568       -2.83300        1.38492
H          4.59053       -1.53324        3.52842
H          2.33838       -0.60391        4.08865
H          0.15748        0.10061        3.06208
H         -1.37177        3.63417       -0.51538
H         -2.40824        5.87293       -0.63988
H         -4.86799        6.10337       -0.93475
H         -6.28636        4.06293       -1.10565
H         -5.25529        1.82861       -0.97916
H         -3.98432        1.63411        1.69147
H         -5.31535        0.35785        3.33717
H         -5.72203       -2.07522        3.00314
H         -4.77450       -3.21676        0.99750
H         -3.46571       -1.95516       -0.64114
H         -0.01599       -3.11076        0.13564
H         -1.37485       -5.14260        0.51637
H         -3.13563       -5.79892       -1.12527
H         -3.48144       -4.41113       -3.16303
H         -2.16445       -2.37972       -3.52077
H          1.08725       -3.44794       -2.93753
H          3.42479       -4.15148       -3.31933
H          5.30197       -2.64518       -2.68660
H          4.81384       -0.41600       -1.68169
H          2.48298        0.28612       -1.30313
C         -0.61303       -1.77535        3.81219
C         -1.82255       -1.06491        4.43678
C         -0.98145       -3.19238        3.34520
H          0.15839       -1.86633        4.58928
H         -2.66333       -1.00212        3.73753
H         -2.17677       -1.61624        5.31565
H         -1.56988       -0.04534        4.74915
H         -1.30326       -3.80188        4.19687
H         -1.81325       -3.17330        2.62978
H         -0.13292       -3.69444        2.86775
Cl        -0.61378        2.26746        1.75506
O          2.19710        1.19132        1.11059
C          3.47760        1.64420        1.56451
H          3.85986        0.92853        2.30463
C          3.34984        2.99662        2.22155
C          4.45754        1.70855        0.40669
Cl         0.50986        2.29763       -1.63641
C          3.68119        3.24563        3.48852
H          2.95645        3.78550        1.58072
C          4.09435        2.32911       -0.79594
C          5.75261        1.19967        0.54925
H          3.57566        4.23497        3.92485
H          4.07642        2.46559        4.13706
C          5.01770        2.43738       -1.83592
H          3.07777        2.68987       -0.92224
C          6.68040        1.31336       -0.48924
H          6.03563        0.71053        1.47910
C          6.31452        1.93554       -1.68531
H          4.72019        2.90870       -2.76888
H          7.68333        0.91197       -0.36654
H          7.03154        2.02075       -2.49781
H          1.49896        1.76470        1.49384
103
IN1-5Ru	Energy: -2276982.5742595
Ru        -0.69717        0.19382       -0.77052
Cl        -1.53751        1.26874       -2.90765
Cl         1.55822       -0.76807       -2.32925
P          0.29701        2.17821       -0.01530
P         -2.65343        0.81081        0.13480
N          0.13036       -1.09532        0.71542
N         -1.45796       -1.73772       -1.40439
C         -0.92098        3.47980        0.55359
C         -2.09300        3.61236       -0.43276
C         -3.20843        2.56691       -0.24340
C         -2.22317       -1.93402       -2.49601
C         -2.68068       -3.18877       -2.87400
C         -2.31480       -4.29134       -2.10395
C         -1.50021       -4.09099       -0.99465
C         -1.08584       -2.79861       -0.65467
C         -0.13383       -2.53584        0.50136
C          1.32556        3.16531       -1.20251
C          1.46955        2.78372       -2.54140
C          2.26018        3.54373       -3.40954
C          2.91196        4.68780       -2.95281
C          2.77649        5.07514       -1.61550
C          1.99330        4.31771       -0.74819
C          1.47962        2.11199        1.41498
C          2.80163        1.71594        1.15784
C          3.73734        1.62712        2.18569
C          3.37086        1.93439        3.49761
C          2.06519        2.34477        3.76847
C          1.12858        2.43801        2.73493
C         -2.89446        0.78166        1.97727
C         -1.78483        0.75775        2.83021
C         -1.93763        0.79928        4.21787
C         -3.21436        0.86163        4.77616
C         -4.33269        0.89640        3.93782
C         -4.17458        0.86260        2.55220
C         -4.08029       -0.19695       -0.47536
C         -4.52354       -1.32317        0.23509
C         -5.50065       -2.16470       -0.29726
C         -6.05619       -1.89101       -1.54871
C         -5.62165       -0.77439       -2.26479
C         -4.63543        0.06161       -1.73891
H          1.56606       -1.02401        0.61760
H         -0.18119       -0.85529        1.64990
H         -1.29587        3.21367        1.54723
H         -0.38251        4.42692        0.65333
H         -1.72155        3.55118       -1.45947
H         -2.54631        4.60501       -0.31692
H         -3.87403        2.85720        0.57807
H         -3.80737        2.52735       -1.15483
H         -2.45227       -1.04149       -3.06409
H         -3.30612       -3.28854       -3.75452
H         -2.65008       -5.29113       -2.36598
H         -1.18020       -4.93315       -0.39077
H          0.81524       -2.98825        0.16357
H          0.95723        1.90688       -2.91062
H          2.36029        3.23295       -4.44596
H          3.52579        5.27594       -3.63035
H          3.28640        5.96202       -1.24795
H          1.92100        4.61311        0.29534
H          3.09850        1.47151        0.14575
H          4.74559        1.29265        1.96324
H          4.09947        1.85878        4.30047
H          1.77214        2.60735        4.78208
H          0.12866        2.78014        2.97614
H         -0.78897        0.72738        2.41046
H         -1.05584        0.78410        4.85307
H         -3.34023        0.88796        5.85513
H         -5.33098        0.95208        4.36381
H         -5.05363        0.88758        1.91454
H         -4.11013       -1.54354        1.21196
H         -5.82818       -3.03255        0.26931
H         -6.81931       -2.54446       -1.96318
H         -6.03917       -0.55696       -3.24436
H         -4.26079        0.88289       -2.33980
C         -0.52799       -3.30928        1.79543
C          0.50528       -3.11231        2.91438
C         -1.94251       -2.97847        2.28843
H         -0.50904       -4.37760        1.53958
H          0.53352       -2.07463        3.26613
H          0.25281       -3.74094        3.77597
H          1.51488       -3.37963        2.58740
H         -2.18135       -3.55979        3.18657
H         -2.04160       -1.91898        2.54556
H         -2.68929       -3.21419        1.52433
O          2.60765       -1.02649        0.26394
H          2.20768       -0.97715       -1.22561
C          3.45214       -2.03007        0.80238
H          2.92844       -3.00333        0.79614
C          4.94365       -1.82804        2.86286
H          5.82400       -2.19679        2.34358
H          5.06425       -1.56666        3.91111
C          4.69306       -2.17255       -0.05978
C          3.76714       -1.69200        2.25156
H          2.91157       -1.30448        2.80179
C          5.24937       -1.05423       -0.69212
H          4.75812       -0.09261       -0.58837
C          5.31809       -3.41528       -0.20609
H          4.88964       -4.29012        0.27882
C          6.48211       -3.54204       -0.96778
H          6.95481       -4.51497       -1.07532
C          7.02911       -2.42284       -1.59805
H          7.93012       -2.51973       -2.19805
C          6.40722       -1.17887       -1.45956
H          6.82320       -0.30428       -1.95307
81
IN1-4Ru	Energy: -1721520.9984791
Ru        -0.00404       -0.73696        0.41839
Cl        -0.25769       -3.04856       -0.58386
P          2.04148       -0.30980       -0.53719
P         -1.02771       -0.06184       -1.46152
N          0.33894        0.40225        1.97156
N         -1.73840       -1.10842        1.64816
C          2.04657       -0.01116       -2.38002
C          1.15111       -1.04947       -3.08805
C         -0.35604       -0.71716       -3.08881
C         -2.70841       -2.01228        1.40535
C         -3.76030       -2.23244        2.28525
C         -3.80297       -1.50886        3.47767
C         -2.79225       -0.58761        3.73681
C         -1.77429       -0.39771        2.80032
C         -0.67619        0.61954        2.98882
C          3.36380       -1.59234       -0.35749
C          3.08445       -2.82352        0.24923
C          4.09606       -3.77719        0.40047
C          5.38937       -3.51043       -0.04797
C          5.67734       -2.28072       -0.64928
C          4.67163       -1.32832       -0.79980
C          2.92876        1.15992        0.16021
C          3.45719        1.04546        1.45933
C          4.02707        2.14546        2.10021
C          4.08652        3.38256        1.45249
C          3.57920        3.50568        0.15851
C          3.00459        2.40425       -0.48198
C         -1.00522        1.76589       -1.79542
C         -0.24274        2.62130       -0.99285
C         -0.17225        3.98911       -1.26903
C         -0.87753        4.52087       -2.34852
C         -1.65479        3.67864       -3.15073
C         -1.71555        2.31250       -2.87802
C         -2.82826       -0.45164       -1.53824
C         -3.76611        0.45385       -1.01604
C         -5.11273        0.10376       -0.91381
C         -5.54391       -1.15714       -1.33211
C         -4.61786       -2.06742       -1.84627
C         -3.26863       -1.72243       -1.94233
H          1.10053        1.06838        2.07331
H          1.68256        1.00175       -2.58276
H          3.07688       -0.07030       -2.74490
H          1.29237       -2.03236       -2.62796
H          1.47245       -1.13974       -4.13336
H         -0.58425        0.02676       -3.86070
H         -0.91037       -1.62644       -3.33067
H         -2.60551       -2.56739        0.48303
H         -4.52232       -2.96296        2.03506
H         -4.60547       -1.66232        4.19388
H         -2.78502       -0.00805        4.65483
H         -0.22745        0.44142        3.98311
H          2.07510       -3.04214        0.57855
H          3.86521       -4.73111        0.86716
H          6.17337       -4.25406        0.07075
H          6.68491       -2.06368       -0.99483
H          4.91078       -0.36562       -1.24551
H          3.41937        0.08587        1.96811
H          4.42692        2.03536        3.10486
H          4.52947        4.24054        1.95098
H          3.62992        4.46000       -0.35971
H          2.60621        2.53308       -1.48199
H          0.28795        2.20801       -0.14293
H          0.43383        4.63134       -0.63534
H         -0.82829        5.58496       -2.56445
H         -2.21367        4.08729       -3.98861
H         -2.33174        1.66952       -3.50143
H         -3.44396        1.43585       -0.68474
H         -5.82442        0.81759       -0.50699
H         -6.59324       -1.42950       -1.25460
H         -4.94179       -3.05492       -2.16454
H         -2.55250       -2.46226       -2.28350
C         -1.26998        2.07197        3.05372
C         -0.14468        3.11425        3.11427
C         -2.24912        2.37540        1.91322
H         -1.82575        2.12994        4.00196
H          0.39336        3.17457        2.16132
H         -0.55366        4.10901        3.32497
H          0.58605        2.87663        3.89783
H         -2.58389        3.41871        1.95887
H         -1.77378        2.21690        0.94452
H         -3.13488        1.73346        1.96104
120
IN1-3Ru	Energy: -2505565.4190455
Ru        -0.78834        0.00324       -0.64980
Cl        -0.82741        0.20340       -3.15339
Cl         2.28619        1.18303        2.78192
P         -1.98872        1.97198       -0.24072
P         -2.72660       -1.14690       -0.83174
N         -0.23555       -0.39647        1.38996
N          0.37137       -1.86639       -0.80742
C         -3.78649        1.92119       -0.74405
C         -3.97919        1.18083       -2.07752
C         -4.01670       -0.35379       -1.95041
C          0.60935       -2.52275       -1.95981
C          1.33200       -3.70465       -2.01903
C          1.83598       -4.23684       -0.83268
C          1.59498       -3.56202        0.35600
C          0.85904       -2.37207        0.34580
C          0.68789       -1.55909        1.60251
C         -1.40911        3.53976       -1.03569
C         -0.66656        3.50601       -2.22430
C         -0.22593        4.69436       -2.81220
C         -0.51233        5.92532       -2.21949
C         -1.25473        5.96631       -1.03680
C         -1.70141        4.78266       -0.44931
C         -2.07042        2.47206        1.53617
C         -0.85173        2.54747        2.22552
C         -0.81044        2.82279        3.59144
C         -1.99882        3.05867        4.28651
C         -3.21936        3.02269        3.60616
C         -3.25882        2.73007        2.24007
C         -3.75329       -1.47895        0.68021
C         -3.60347       -0.68146        1.82247
C         -4.40564       -0.87264        2.94967
C         -5.37471       -1.87545        2.95213
C         -5.54681       -2.67081        1.81525
C         -4.74958       -2.47092        0.68819
C         -2.52943       -2.82984       -1.57039
C         -2.30553       -3.94432       -0.74661
C         -2.00617       -5.18993       -1.29722
C         -1.92780       -5.34405       -2.68302
C         -2.13963       -4.24102       -3.51128
C         -2.42779       -2.99085       -2.96097
H          0.30267        0.40303        1.76134
H         -1.04190       -0.49560        2.00010
H         -4.35704        1.41976        0.04571
H         -4.14792        2.95282       -0.80848
H         -3.19037        1.46164       -2.78104
H         -4.93002        1.49604       -2.52581
H         -4.98967       -0.68204       -1.56611
H         -3.89603       -0.78670       -2.94508
H          0.19900       -2.06028       -2.84823
H          1.48589       -4.19177       -2.97589
H          2.41371       -5.15689       -0.83414
H          2.00195       -3.93074        1.29014
H          1.66230       -1.09026        1.78435
H         -0.42802        2.55425       -2.68224
H          0.35069        4.65193       -3.73274
H         -0.15688        6.84711       -2.67260
H         -1.47908        6.91923       -0.56475
H         -2.25994        4.82881        0.48085
H          0.08201        2.37220        1.70660
H          0.15607        2.81891        4.08635
H         -1.97679        3.26973        5.35250
H         -4.14720        3.21854        4.13804
H         -4.22101        2.69849        1.73987
H         -2.87729        0.11926        1.83579
H         -4.26615       -0.23102        3.81528
H         -5.99660       -2.03477        3.82876
H         -6.30553       -3.44887        1.80485
H         -4.89612       -3.09883       -0.18558
H         -2.36523       -3.84142        0.33056
H         -1.83285       -6.03878       -0.64116
H         -1.69699       -6.31506       -3.11292
H         -2.06734       -4.34604       -4.59055
H         -2.52014       -2.13334       -3.61829
C          0.33163       -2.37752        2.87321
C          0.20093       -1.47019        4.10874
C         -0.90957       -3.26438        2.69931
H          1.19314       -3.03353        3.05492
H         -0.72573       -0.88128        4.08374
H          0.16288       -2.08380        5.01628
H          1.03484       -0.76519        4.17648
H         -1.11601       -3.81718        3.62289
H         -1.80127       -2.66826        2.47205
H         -0.77282       -3.99149        1.89232
O          1.09730        1.49037       -0.56615
O          3.15403        2.34614       -1.02937
N          3.13883       -0.72274       -0.68594
C          4.41741       -0.82420       -0.69229
C          2.21776        1.42312       -1.06795
C          6.23703       -2.36542        0.09274
H          6.61213       -2.43441       -0.92510
C          3.21698        3.65390       -0.30909
C          5.11828       -1.56721        0.37452
C          2.71456        0.16708       -1.78436
C          3.94138        0.33382       -2.71232
H          3.84105       -0.36290       -3.55155
H          4.03564        1.34277       -3.11691
C          5.12411       -0.07582       -1.81277
H          5.87763       -0.68412       -2.32446
H          5.64504        0.79007       -1.38470
C          6.85538       -3.09450        1.10919
H          7.71308       -3.72166        0.88004
C          4.64817       -1.47538        1.69644
H          3.83080       -0.79667        1.92832
C          6.37495       -3.01358        2.41886
H          6.86325       -3.57469        3.21173
C          5.27860       -2.19578        2.70958
H          4.91907       -2.10262        3.73094
C          1.96461        4.01473        0.47823
H          1.08159        4.06461       -0.15759
H          2.12997        5.00563        0.91838
H          1.81051        3.29983        1.28622
C          3.48393        4.65358       -1.43424
H          4.35695        4.35299       -2.02318
H          3.67475        5.64485       -1.00928
H          2.61383        4.72324       -2.09537
C          4.41687        3.47595        0.62136
H          4.19406        2.70272        1.36384
H          4.62073        4.41722        1.14394
H          5.30919        3.19457        0.05085
H          1.84951       -0.25282       -2.29783
103
IN1-2Ru	Energy: -2277034.6464448
Ru        -0.18113       -0.20730       -0.37727
P          0.82463        1.80748       -0.97324
P         -2.07670        0.39165       -1.45212
N         -0.74126        0.32597        1.65533
N         -1.08741       -2.08133        0.41045
C         -0.03800        2.74496       -2.33850
C         -0.51149        1.79990       -3.45788
C         -1.85785        1.10383       -3.17761
C         -1.27942       -3.19281       -0.32180
C         -1.88568       -4.33163        0.19113
C         -2.30347       -4.31916        1.52009
C         -2.09234       -3.17387        2.28121
C         -1.47766       -2.05828        1.70395
C         -1.11977       -0.83590        2.52368
C          2.57993        1.79301       -1.53914
C          3.26775        0.59373       -1.75301
C          4.61322        0.61251       -2.13037
C          5.27588        1.82581       -2.30710
C          4.59399        3.03000       -2.10081
C          3.25688        3.01373       -1.71178
C          0.92656        3.03982        0.40151
C          1.64502        2.64171        1.53987
C          1.69517        3.44953        2.67478
C          1.05150        4.68976        2.67666
C          0.36399        5.11451        1.53731
C          0.29818        4.29534        0.40620
C         -3.18893        1.66890       -0.68628
C         -2.66388        2.60534        0.21524
C         -3.46605        3.60455        0.77149
C         -4.81628        3.68304        0.43119
C         -5.35124        2.76817       -0.48067
C         -4.54586        1.77469       -1.03810
C         -3.21924       -1.03758       -1.70291
C         -4.15472       -1.37281       -0.70988
C         -4.91382       -2.53783       -0.81036
C         -4.74926       -3.39008       -1.90493
C         -3.81135       -3.07461       -2.88895
C         -3.04371       -1.91275       -2.78522
H          0.04940        0.77966        2.12752
H         -1.50126        1.00169        1.65118
H         -0.89564        3.28086       -1.91696
H          0.65803        3.49463       -2.72792
H          0.24980        1.03903       -3.65147
H         -0.62789        2.37647       -4.38417
H         -2.69027        1.80126       -3.32900
H         -1.98359        0.28654       -3.89097
H         -0.92699       -3.13744       -1.34448
H         -2.02508       -5.19958       -0.44399
H         -2.78278       -5.18836        1.96171
H         -2.39220       -3.14622        3.32226
H         -0.19245       -1.08959        3.05506
H          2.76078       -0.35003       -1.61987
H          5.13819       -0.32839       -2.26053
H          6.32421        1.83794       -2.59437
H          5.10790        3.97928       -2.22866
H          2.74576        3.95369       -1.51750
H          2.15650        1.68552        1.56206
H          2.22302        3.08385        3.54997
H          1.08720        5.32337        3.55894
H         -0.12539        6.08535        1.52437
H         -0.25127        4.64547       -0.46151
H         -1.61246        2.58567        0.46952
H         -3.02433        4.31676        1.46321
H         -5.44742        4.45363        0.86519
H         -6.39970        2.82849       -0.76027
H         -4.97972        1.07086       -1.74200
H         -4.29197       -0.72231        0.14768
H         -5.63119       -2.78037       -0.03089
H         -5.34228       -4.29716       -1.98517
H         -3.66374       -3.73899       -3.73614
H         -2.27412       -1.71936       -3.52445
C         -2.16303       -0.42088        3.59240
C         -1.64672        0.77006        4.41883
C         -3.55323       -0.13963        2.99986
H         -2.25371       -1.26943        4.28264
H         -1.65474        1.70035        3.83657
H         -2.29051        0.93066        5.29072
H         -0.61919        0.60136        4.75743
H         -4.25822        0.13293        3.79303
H         -3.53347        0.69604        2.28808
H         -3.95221       -1.01554        2.47706
Cl         0.50381       -1.38454       -2.49399
O          1.79902       -0.93512        0.69161
C          2.36334       -2.25055        0.49020
H          1.89025       -0.66396        1.65443
H          1.89104       -2.63394       -0.41774
C          2.04599       -3.15126        1.65871
C          3.86234       -2.14204        0.26401
Cl         2.00534       -0.07132        3.57150
C          1.46021       -4.34284        1.53806
H          2.34882       -2.76909        2.63260
C          4.46013       -2.83648       -0.79273
C          4.65920       -1.35728        1.10882
H          1.27336       -4.97710        2.40056
H          1.14955       -4.73169        0.57091
C          5.83835       -2.75414       -1.00666
H          3.84144       -3.43487       -1.45781
C          6.03375       -1.26908        0.88967
H          4.19956       -0.81111        1.92906
C          6.62821       -1.96669       -0.16603
H          6.29087       -3.29644       -1.83320
H          6.64268       -0.65204        1.54523
H          7.69983       -1.89446       -0.33374
91
IN1-1Ru	Energy: -2467421.4366269
Ru        -0.38447        0.16188        0.21847
P         -0.74804        2.03534       -1.07999
P         -0.91294       -1.23016       -1.45779
N         -2.41063       -0.03979        1.16128
N         -0.12734       -1.36720        1.84846
C         -0.40312        1.97264       -2.91726
C         -0.19342        0.56808       -3.49985
C         -1.26253       -0.47197       -3.13216
C          1.03801       -1.99747        2.07667
C          1.23701       -2.82909        3.17407
C          0.16763       -3.03611        4.04247
C         -1.03353       -2.36183        3.81762
C         -1.15032       -1.50017        2.72453
C         -2.30439       -0.51985        2.57043
C          0.05750        3.63603       -0.64784
C          1.36501        3.64016       -0.14711
C          2.01906        4.84871        0.08936
C          1.37546        6.06305       -0.15772
C          0.07252        6.06516       -0.66004
C         -0.58189        4.85757       -0.91046
C         -2.54821        2.47136       -0.94019
C         -2.99560        2.97475        0.29916
C         -4.35672        3.16252        0.54202
C         -5.30118        2.85463       -0.44355
C         -4.86874        2.37603       -1.68029
C         -3.50361        2.19055       -1.92646
C         -2.46717       -2.21807       -1.19441
C         -3.73075       -1.66243       -1.46405
C         -4.89787       -2.39864       -1.24297
C         -4.82361       -3.69707       -0.73503
C         -3.57670       -4.24357       -0.42282
C         -2.41073       -3.50896       -0.64313
C          0.26601       -2.57174       -1.95863
C          1.54086       -2.62430       -1.38750
C          2.45733       -3.60309       -1.79494
C          2.10115       -4.54530       -2.75887
C          0.82056       -4.50441       -3.33065
C         -0.08822       -3.52573       -2.93421
H         -2.85655        0.87655        1.16710
H         -3.01974       -0.65885        0.62727
H         -1.18533        2.52747       -3.44954
H          0.53957        2.51470       -3.01986
H          0.78591        0.25037       -3.12867
H         -0.13253        0.65336       -4.59460
H         -2.25752       -0.02123       -3.12096
H         -1.29344       -1.28510       -3.86441
H          1.83202       -1.75597        1.38082
H          2.22187       -3.24619        3.35004
H          0.27337       -3.68600        4.90669
H         -1.85880       -2.47586        4.51085
H         -1.96584        0.36417        3.12456
H          1.88850        2.71466        0.03787
H          3.04096        4.82908        0.45945
H          1.88662        7.00354        0.03391
H         -0.43683        7.00479       -0.85983
H         -1.59388        4.87527       -1.30452
H         -2.26678        3.19854        1.07535
H         -4.67938        3.54882        1.50536
H         -6.36102        2.99847       -0.25144
H         -5.59074        2.15298       -2.46218
H         -3.19521        1.83435       -2.90430
H         -3.81570       -0.64702       -1.84094
H         -5.86355       -1.95341       -1.46772
H         -5.73047       -4.27126       -0.56683
H         -3.50944       -5.24523       -0.00676
H         -1.44765       -3.95007       -0.40451
H          1.84880       -1.86061       -0.68548
H          3.44999       -3.59497       -1.35457
H          2.80672       -5.31466       -3.06432
H          0.53157       -5.24132       -4.07594
H         -1.08379       -3.51803       -3.37087
C         -3.66220       -0.96608        3.16110
C         -4.68864        0.17603        3.08044
C         -4.21222       -2.24793        2.52361
H         -3.48497       -1.15769        4.22773
H         -4.97722        0.38863        2.04377
H         -5.60138       -0.09048        3.62486
H         -4.29099        1.10138        3.51380
H         -5.12970       -2.56773        3.03109
H         -4.46425       -2.09445        1.46952
H         -3.49096       -3.06978        2.57233
Cl        -0.21891        2.04605        2.50310
Cl         4.43311       -1.19824        3.54363
O          1.72890        0.11020        0.11667
P          3.00378        0.57805       -0.78182
K          3.36639       -0.54384       -3.66824
O          3.86449        1.44562        0.18027
O          2.49526        1.27395       -2.07107
O          3.79926       -0.73299       -1.16269
K          5.49287       -0.63228        0.79073
K          2.80038        1.31921        2.66284
74
Cu(MeCN)4+	Energy: -1415416.8105296
Cu         0.25615        1.15034        0.88538
Fe         0.25733       -2.43166       -1.21809
P         -1.61024        0.07796        0.21161
C         -1.11507       -0.90966       -1.24057
C          0.01451       -0.61157       -2.10992
C          0.07012       -1.62341       -3.12537
H          0.82169       -1.68269       -3.89943
C         -0.99100       -2.53651       -2.89620
H         -1.18476       -3.43626       -3.46459
C         -1.71966       -2.10216       -1.75257
H         -2.56032       -2.61455       -1.30794
C          0.83643       -2.74729        0.74355
H          0.44070       -2.19149        1.57980
C          1.96307       -2.37430       -0.04899
H          2.55784       -1.48126        0.08564
C          2.11065       -3.34364       -1.08809
H          2.85196       -3.32639       -1.87628
C          1.07372       -4.31404       -0.93496
H          0.89287       -5.15753       -1.58810
C          0.28438       -3.94450        0.19549
H         -0.60046       -4.45518        0.55139
O          1.82486        0.60994       -3.04917
C          0.99236        0.46310       -1.99201
N          1.16271        1.27012       -1.00019
C          2.34608        2.11625       -1.29963
C          2.60796        1.80767       -2.79504
H          3.64975        1.59017       -3.03275
H          2.23505        2.59385       -3.45787
C         -2.88479        1.23140       -0.44235
C         -2.75256        1.77893       -1.72819
H         -1.95845        1.43684       -2.38569
C         -3.64346        2.75632       -2.17523
H         -3.53868        3.16168       -3.17778
C         -4.67562        3.20115       -1.34367
H         -5.37667        3.95159       -1.69787
C         -4.80894        2.66562       -0.05897
H         -5.61313        3.00020        0.59066
C         -3.91558        1.69232        0.39292
H         -4.03274        1.27892        1.39071
C         -2.53786       -1.07733        1.28385
C         -1.98816       -1.39180        2.53541
H         -1.05976       -0.91648        2.84314
C         -2.63300       -2.29450        3.38376
H         -2.20073       -2.53287        4.35144
C         -3.83891       -2.87908        2.99162
H         -4.34339       -3.57906        3.65142
C         -4.40797       -2.54998        1.75699
H         -5.35558       -2.99007        1.45980
C         -3.76456       -1.65000        0.90789
H         -4.22346       -1.37810       -0.03860
H          2.06684        3.16356       -1.15502
C          3.48217        1.76697       -0.35596
C          3.79359        2.60968        0.71430
C          4.19379        0.56867       -0.50982
C          4.80785        2.27061        1.61397
H          3.23857        3.53498        0.84762
C          5.20557        0.22483        0.38617
H          3.95823       -0.09830       -1.33606
C          5.51855        1.07988        1.44894
H          5.04845        2.94123        2.43405
H          5.75903       -0.69997        0.24818
H          6.32361        0.82528        2.13342
N          1.54398        0.39796        2.19221
C          2.34724       -0.18584        2.78698
N         -0.34096        3.11784        1.19069
C         -1.08892        3.98844        1.02723
C         -2.05172        5.05851        0.79920
H         -2.84431        4.69279        0.13720
H         -2.49604        5.37215        1.74902
H         -1.55903        5.91915        0.33617
C          3.35807       -0.94393        3.51161
H          4.30290       -0.39381        3.49947
H          3.04192       -1.10745        4.54657
H          3.50401       -1.91298        3.02275
55
4a	Energy: -760337.9441835
O         -0.74487        2.06441       -1.43671
O         -2.99329       -2.03183        0.82217
O         -3.07300        0.10956        0.06999
N         -0.21436       -0.65639        0.33355
C          0.80972       -1.28241        0.78898
C         -2.54767       -0.90343        0.76404
C          1.86839       -1.46105       -1.46004
H          0.90432       -1.20289       -1.88554
C         -0.28789        2.07405       -0.30204
C         -1.16456        0.98287        1.92061
H         -1.98297        1.12011        2.63859
H         -0.23541        1.05976        2.49626
C         -4.06760       -0.09379       -1.00089
C          1.19896        2.07824       -0.08684
C          1.98086       -1.55454       -0.06200
C         -1.21222       -0.48155        1.41058
C         -0.77638       -1.45764        2.53773
H         -0.98358       -1.06330        3.53702
H         -1.31814       -2.39870        2.42035
C          0.72412       -1.66190        2.25854
H          1.36051       -0.98679        2.84806
H          1.07233       -2.68172        2.45245
C         -1.22467        2.14617        0.90332
H         -2.23062        2.24346        0.50091
C          2.02245        1.76436       -1.17795
H          1.54876        1.54516       -2.12835
C          2.97515       -1.68899       -2.27170
H          2.87590       -1.62000       -3.35169
C          1.79602        2.37074        1.14909
H          1.18577        2.64793        2.00238
C          3.22246       -1.88124        0.50236
H          3.32526       -1.95211        1.58133
C          4.21375       -1.99953       -1.70010
H          5.07879       -2.17301       -2.33481
C          4.33527       -2.09248       -0.31213
H          5.29527       -2.33295        0.13653
C          3.18285        2.32447        1.29473
H          3.63287        2.55407        2.25701
C          3.98982        1.98489        0.20624
H          5.06904        1.93421        0.32333
C          3.40575        1.71136       -1.03310
H          4.02766        1.43429       -1.87910
C         -3.46547       -1.03659       -2.04580
H         -2.49004       -0.65441       -2.36370
H         -4.12577       -1.08801       -2.91838
H         -3.33966       -2.04352       -1.64217
C         -4.22551        1.31823       -1.56774
H         -4.64763        1.98881       -0.81063
H         -4.90109        1.30339       -2.42979
H         -3.25031        1.70904       -1.87340
C         -5.37977       -0.61708       -0.41404
H         -5.25406       -1.62095       -0.00590
H         -6.14517       -0.64154       -1.19821
H         -5.72870        0.04851        0.38319
H         -0.99643        3.06986        1.45486
57
3a	Energy: -761097.4755329
O          1.52824       -3.48416       -1.35865
H          2.24051       -4.13492       -1.25276
O         -0.28787        1.98431       -1.43384
O          1.31088        1.68528        0.16328
N         -1.93444        0.12859       -0.21833
C         -2.94021        0.26664        0.56415
C          0.10839        1.47432       -0.40991
C         -4.54441       -0.54853       -1.16548
H         -3.70825       -0.58670       -1.85578
C          1.50947       -2.67128       -0.18407
H          1.16391       -3.26354        0.68152
C          0.12532       -0.75005        0.78696
H          1.03239       -0.43275        1.30914
H         -0.45503       -1.37231        1.48231
C          2.33106        2.54713       -0.45514
C          2.88653       -2.10697        0.13042
C         -4.30553       -0.11514        0.15107
C         -0.70346        0.51760        0.47472
C         -1.15115        1.25662        1.78024
H         -0.51336        1.00298        2.63088
H         -1.09780        2.34131        1.64112
C         -2.61487        0.81236        1.94912
H         -2.73237        0.01937        2.70013
H         -3.28251        1.62944        2.24312
C          0.48395       -1.56349       -0.46065
H          0.89461       -0.91070       -1.24115
H         -0.41604       -2.02361       -0.87930
C          3.72749       -1.70209       -0.91575
H          3.39064       -1.84015       -1.93917
C         -5.82586       -0.91334       -1.56512
H         -5.99879       -1.24357       -2.58593
C          3.32417       -1.94544        1.44960
H          2.68449       -2.26723        2.26861
C         -5.37926       -0.05862        1.05278
H         -5.21509        0.27032        2.07474
C         -6.89056       -0.85531       -0.65835
H         -7.89091       -1.14089       -0.97288
C         -6.66385       -0.42837        0.65068
H         -7.48582       -0.38172        1.36000
C          4.57113       -1.37763        1.72298
H          4.89629       -1.25735        2.75305
C          5.40098       -0.97403        0.67481
H          6.37288       -0.53583        0.88516
C          4.97600       -1.14079       -0.64672
H          5.61735       -0.83104       -1.46778
C          2.72293        1.98097       -1.82310
H          3.03345        0.93655       -1.71798
H          3.56694        2.55210       -2.22638
H          1.88976        2.03906       -2.52526
C          3.49484        2.44002        0.53185
H          3.19302        2.80403        1.51976
H          4.34020        3.04250        0.18205
H          3.82150        1.40040        0.62859
C          1.81024        3.98427       -0.54371
H          0.97439        4.05498       -1.24139
H          2.61484        4.64583       -0.88405
H          1.47998        4.32686        0.44336
37
2a	Energy: -494807.5115847
O         -2.09813        1.10300        1.28913
O         -2.58825       -0.08888       -0.58877
N          0.39770        0.20495       -0.53626
C          1.51849        0.76397       -0.25258
C         -1.86384        0.76562        0.14637
C          2.71279       -1.42837       -0.14757
H          1.75398       -1.90865       -0.31199
C         -3.73160       -0.82315       -0.01698
C          2.75718       -0.02365       -0.08932
C         -0.64502        1.23929       -0.65529
C         -0.03702        2.56105       -0.13185
H         -0.32095        3.42185       -0.74312
H         -0.39219        2.73350        0.88752
C          1.47788        2.28131       -0.14156
H          1.98696        2.72890       -1.00643
H          1.99032        2.64891        0.75397
C          3.87476       -2.17778        0.00385
H          3.82673       -3.26258       -0.04070
C          3.99328        0.60692        0.12113
H          4.05081        1.69038        0.16520
C          5.10280       -1.53972        0.21324
H          6.00949       -2.12710        0.33146
C          5.15876       -0.14665        0.27005
H          6.10884        0.35560        0.43097
C         -3.25520       -1.68676        1.15470
H         -2.41311       -2.31235        0.84039
H         -4.07078       -2.34148        1.48149
H         -2.94007       -1.06892        1.99696
C         -4.18386       -1.69526       -1.18946
H         -4.47170       -1.07235       -2.04264
H         -5.04513       -2.30421       -0.89499
H         -3.37458       -2.36095       -1.50578
C         -4.83207        0.16064        0.39145
H         -4.50620        0.79056        1.22034
H         -5.72482       -0.39613        0.69791
H         -5.10140        0.79970       -0.45662
H         -0.94285        1.29285       -1.71016
20
1a	Energy: -266262.8921919
O         -1.95508        1.58699       -0.44849
H         -1.40659        2.17239       -0.99520
C         -1.45889        0.25468       -0.62770
H         -1.62540       -0.05941       -1.67472
C         -1.89957       -1.59734        1.05071
H         -0.84497       -1.83682        1.15527
H         -2.59916       -2.19323        1.63049
C          0.02674        0.15038       -0.33098
C         -2.32505       -0.62194        0.24973
H         -3.38786       -0.39773        0.16581
C          0.58748        0.90259        0.70895
H         -0.05457        1.57197        1.27341
C          0.84578       -0.71310       -1.06610
H          0.41646       -1.29905       -1.87623
C          2.20524       -0.82791       -0.76735
H          2.83168       -1.50124       -1.34656
C          2.75875       -0.07231        0.26853
H          3.81745       -0.15631        0.49921
C          1.94640        0.79467        1.00495
H          2.37234        1.38525        1.81197
18
1a-2H	Energy: -265507.9587494
O         -1.69574        1.82607       -0.38368
C         -1.40010        0.64953       -0.20275
C         -2.45304       -1.46506        0.67312
H         -1.54734       -1.78206        1.18190
H         -3.33345       -2.08723        0.81069
C          0.03665        0.23400       -0.09634
C         -2.50210       -0.34649       -0.06003
H         -3.43710       -0.01882       -0.50974
C          0.96443        1.19743        0.33164
H          0.59988        2.18711        0.58759
C          0.49399       -1.04045       -0.46624
H         -0.20816       -1.77906       -0.83854
C          1.85308       -1.34931       -0.39119
H          2.19997       -2.33455       -0.69059
C          2.76421       -0.39322        0.06169
H          3.82118       -0.63755        0.12667
C          2.31706        0.88249        0.42238
H          3.02591        1.63007        0.76784
83
[Ru]	Energy: -2010753.1758505
Ru         0.08614       -0.71025        0.40043
Cl         0.10745       -3.05707       -0.44479
Cl         1.19009       -1.28417        2.57985
P          2.12624       -0.20327       -0.56975
P         -1.00315       -0.22235       -1.53696
N         -0.22341        1.17001        1.35822
N         -1.74186       -1.05471        1.48645
C          2.09835       -0.00654       -2.42890
C          1.27583       -1.13516       -3.08412
C         -0.24751       -0.89230       -3.12090
C         -2.48868       -2.16666        1.38209
C         -3.67467       -2.33861        2.08763
C         -4.10037       -1.32114        2.93593
C         -3.31199       -0.17849        3.06170
C         -2.12835       -0.07108        2.32993
C         -1.15438        1.07973        2.52190
C          3.57368       -1.32457       -0.33839
C          3.43230       -2.56885        0.28812
C          4.54494       -3.40190        0.43838
C          5.79812       -3.00181       -0.02463
C          5.94693       -1.75502       -0.64041
C          4.84115       -0.92146       -0.79347
C          2.83249        1.40382        0.03228
C          3.05544        1.52453        1.41834
C          3.49460        2.73117        1.96413
C          3.72775        3.83678        1.13990
C          3.53238        3.72104       -0.23646
C          3.09102        2.51296       -0.78700
C         -1.23558        1.56637       -2.01424
C         -0.31888        2.53094       -1.56844
C         -0.43805        3.87358       -1.93659
C         -1.48315        4.27810       -2.76690
C         -2.39359        3.32744       -3.23747
C         -2.26908        1.98722       -2.86931
C         -2.73759       -0.85445       -1.54596
C         -3.76613       -0.08456       -0.97500
C         -5.04503       -0.61275       -0.80619
C         -5.31929       -1.92489       -1.19972
C         -4.30139       -2.70495       -1.74989
C         -3.01797       -2.17893       -1.91404
H          0.67641        1.51537        1.69273
H         -0.57424        1.86426        0.70178
H          1.66766        0.96683       -2.68815
H          3.12893       -0.01730       -2.79761
H          1.47051       -2.08147       -2.57139
H          1.61193       -1.26014       -4.12124
H         -0.50548       -0.18376       -3.91704
H         -0.74387       -1.83761       -3.35129
H         -2.09930       -2.92041        0.70890
H         -4.24544       -3.25193        1.96021
H         -5.02492       -1.41279        3.49892
H         -3.61110        0.61897        3.73220
H         -0.52085        0.77921        3.36438
H          2.46429       -2.87931        0.65793
H          4.42441       -4.36528        0.92632
H          6.65979       -3.65337        0.09789
H          6.92250       -1.43137       -0.99442
H          4.97079        0.05570       -1.25349
H          2.87076        0.66751        2.06297
H          3.65851        2.80524        3.03613
H          4.06799        4.77642        1.56692
H          3.72758        4.56839       -0.88909
H          2.94985        2.45031       -1.86112
H          0.52046        2.23667       -0.95116
H          0.29309        4.59210       -1.57498
H         -1.58489        5.32133       -3.05325
H         -3.20381        3.62985       -3.89586
H         -2.98825        1.26503       -3.24358
H         -3.56825        0.93495       -0.65723
H         -5.82527       -0.00042       -0.36162
H         -6.31600       -2.33794       -1.06933
H         -4.49874       -3.73280       -2.04249
H         -2.22522       -2.82150       -2.28059
C         -1.79768        2.45227        2.83876
C         -0.71622        3.50618        3.12836
C         -2.76001        2.93054        1.73771
H         -2.37583        2.32578        3.76314
H         -0.13248        3.74730        2.23163
H         -1.17366        4.43809        3.47782
H         -0.01774        3.16045        3.89954
H         -3.23839        3.87138        2.03105
H         -2.23880        3.11983        0.79009
H         -3.54706        2.19421        1.54465
70
[Cu]	Energy: -1705389.3342088
Cu         0.51336       -0.30048        0.55266
Fe        -1.94071        2.49086       -1.11720
P         -1.69509       -0.39851        0.65367
C         -2.25772        1.33126        0.53946
C         -1.43974        2.49380        0.85643
C         -2.21662        3.66858        0.57285
H         -1.86382        4.68390        0.68079
C         -3.48233        3.25462        0.08625
H         -4.27137        3.90864       -0.26016
C         -3.51344        1.83212        0.06825
H         -4.33078        1.22735       -0.29543
C         -2.36903        2.88265       -3.10489
H         -3.32589        3.24743       -3.45516
C         -2.00030        1.51263       -2.93895
H         -2.63135        0.65504       -3.13165
C         -0.67487        1.46678       -2.40494
H         -0.10971        0.58541       -2.11975
C         -0.23161        2.81437       -2.23892
H          0.71583        3.11418       -1.80889
C         -1.27337        3.68985       -2.67054
H         -1.25491        4.77130       -2.63484
O          0.35621        3.78576        1.68996
C         -0.04635        2.55730        1.27863
N          0.83822        1.61388        1.30391
C          2.07703        2.18271        1.87473
C          1.78898        3.70751        1.87132
H          2.26958        4.21268        1.02671
H          2.04569        4.21578        2.80185
C         -2.45431       -1.03082        2.21067
C         -2.27198       -0.28370        3.38760
H         -1.81228        0.70019        3.33373
C         -2.67462       -0.79072        4.62239
H         -2.53764       -0.19342        5.51973
C         -3.25503       -2.06025        4.70911
H         -3.56987       -2.45278        5.67159
C         -3.44235       -2.81225        3.54785
H         -3.91879       -3.78805        3.60175
C         -3.04753       -2.30224        2.30672
H         -3.24461       -2.88084        1.40712
C         -2.59324       -1.27900       -0.68600
C         -1.81611       -1.82943       -1.71956
H         -0.73310       -1.73277       -1.69034
C         -2.43961       -2.50110       -2.77585
H         -1.83354       -2.93565       -3.56707
C         -3.82995       -2.62470       -2.81499
H         -4.31005       -3.14397       -3.63991
C         -4.60648       -2.08823       -1.78149
H         -5.68774       -2.19283       -1.80133
C         -3.99168       -1.42509       -0.71967
H         -4.59889       -1.03905        0.09442
H          2.16585        1.81362        2.90627
C          3.34714        1.84067        1.12368
C          4.57907        1.96082        1.78837
C          3.33112        1.47143       -0.22817
C          5.78051        1.73489        1.10836
H          4.59995        2.24868        2.83807
C          4.53242        1.22570       -0.90099
H          2.39043        1.29234       -0.73716
C          5.75847        1.36745       -0.24371
H          6.72774        1.85688        1.62742
H          4.50126        0.89927       -1.93543
H          6.68976        1.19368       -0.77629
O          1.34739       -0.75350       -1.34558
P          1.98678       -2.08359       -0.74635
O          1.82868       -1.96086        0.84706
O          3.48290       -2.16150       -1.15210
O          1.17356       -3.30076       -1.27890
K         -0.03494       -3.89932        0.92724
K          2.24464       -2.21727       -3.62372
K          4.42968       -1.62341        1.18065
127
TS7-2'Cu	Energy: -2466484.7532677
Cu         0.69518        0.25800       -0.01301
Fe         2.33179       -3.63730       -1.14948
P         -0.52293       -1.24540       -1.16382
C          0.64334       -2.53606       -1.76827
C          1.85852       -2.14917       -2.46171
C          2.35267       -3.28382       -3.18184
H          3.25384       -3.29987       -3.77898
C          1.49740       -4.38412       -2.90253
H          1.63547       -5.39926       -3.25058
C          0.45629       -3.92895       -2.04216
H         -0.35478       -4.53755       -1.66871
C          4.32585       -4.04155       -0.77696
H          5.08799       -4.03674       -1.54515
C          3.52494       -5.16083       -0.40403
H          3.57889       -6.15474       -0.82804
C          2.61124       -4.72741        0.60322
H          1.89284       -5.37969        1.08599
C          2.84205       -3.33568        0.85155
H          2.30032       -2.65413        1.49878
C          3.89960       -2.92019       -0.00512
H          4.26379       -1.90718       -0.09329
O          3.15393       -0.48540       -3.57745
C          2.49062       -0.82807       -2.44415
N          2.48027        0.01452       -1.47293
C          3.27828        1.19048       -1.90089
C          3.56769        0.89708       -3.40036
H          4.62203        0.97332       -3.67181
H          2.96429        1.51212       -4.07380
C         -1.44543       -0.87831       -2.72219
C         -2.67189       -0.20679       -2.58262
H         -3.02785        0.11019       -1.60624
C         -3.44346        0.07998       -3.70688
H         -4.39719        0.58542       -3.57943
C         -2.98922       -0.26009       -4.98488
H         -3.59039       -0.02815       -5.85961
C         -1.75377       -0.89221       -5.13024
H         -1.38758       -1.15508       -6.11900
C         -0.98621       -1.20928       -4.00519
H         -0.03921       -1.72059       -4.14104
C         -1.85268       -2.09106       -0.20654
C         -2.20659       -1.52866        1.03128
H         -1.65868       -0.67785        1.41995
C         -3.25382       -2.07397        1.78235
H         -3.51894       -1.61815        2.73093
C         -3.95246       -3.18510        1.30762
H         -4.78416       -3.58936        1.87605
C         -3.62395       -3.73577        0.06165
H         -4.19766       -4.57121       -0.33029
C         -2.59374       -3.18248       -0.70049
H         -2.39115       -3.57125       -1.69405
H          2.65874        2.08231       -1.77686
C          4.52349        1.32190       -1.04086
C          4.74008        2.46386       -0.26064
C          5.46334        0.28027       -0.99218
C          5.86367        2.55643        0.57090
H          4.03154        3.28367       -0.29832
C          6.57887        0.36473       -0.15836
H          5.31979       -0.59935       -1.61534
C          6.77894        1.50265        0.63305
H          6.01562        3.45680        1.15992
H          7.29720       -0.45001       -0.13135
H          7.65269        1.57281        1.27488
O          0.98111       -1.01711        1.80276
P          0.63670       -0.84160        3.31716
O          0.06571       -2.12315        3.95891
O         -0.62930        0.22712        3.44049
O          1.80119       -0.23160        4.12325
K         -0.17128       -3.66842        1.94572
K          0.23962       -0.65974        6.25828
K          3.10146        0.85767        2.13648
H          0.89572        1.80790        0.39881
C          0.42687        3.12298        1.64408
O          0.51805        2.56831        2.76547
C          1.55428        4.04789        1.21924
H         -0.31140        1.13239        3.17920
C          1.69802        4.52785       -0.09264
C          2.46042        4.48596        2.19578
C          2.70035        5.44124       -0.41340
H          1.04104        4.15503       -0.87058
C          3.47943        5.38796        1.87280
H          2.33395        4.13218        3.21505
C          3.59791        5.87623        0.57009
H          2.79103        5.80696       -1.43281
H          4.16417        5.72816        2.64558
H          4.37884        6.58880        0.32018
C         -0.93786        3.42544        1.03049
C         -1.91582        2.25742        0.92985
H         -1.34959        4.21977        1.67342
H         -2.05519        1.77633        1.90343
H         -1.47853        1.51288        0.26096
C         -3.30849        2.64903        0.38182
N         -4.01351        1.39929        0.00936
C         -3.19472        3.50066       -0.90426
C         -4.20742        3.32581        1.44813
C         -4.92252        1.14052        0.87886
O         -3.87777        4.47802       -1.12992
O         -2.24932        3.00699       -1.71879
H         -3.62580        3.85183        2.20996
H         -4.86392        4.05110        0.96267
C         -5.02225        2.14865        2.01237
C         -5.77303       -0.06142        0.78143
C         -1.84877        3.69140       -2.96604
H         -4.57316        1.72488        2.92189
H         -6.05724        2.40915        2.25596
C         -5.84610       -0.78909       -0.41921
C         -6.51752       -0.50177        1.88714
C         -3.01110        3.69521       -3.96067
C         -0.69240        2.81654       -3.45891
C         -1.37166        5.11571       -2.66069
H         -5.27481       -0.45055       -1.27581
C         -6.63999       -1.92786       -0.50704
H         -6.47776        0.05062        2.82146
C         -7.30563       -1.65056        1.80103
H         -3.35325        2.67481       -4.14561
H         -2.67333        4.12149       -4.91198
H         -3.84275        4.29247       -3.58309
H          0.07999        2.73737       -2.68481
H         -0.25212        3.25374       -4.36192
H         -1.04201        1.80730       -3.69021
H         -2.18910        5.73606       -2.29127
H         -0.97768        5.56534       -3.57870
H         -0.56993        5.11242       -1.91604
H         -6.69169       -2.47670       -1.44335
C         -7.37100       -2.36519        0.60318
H         -7.87647       -1.97979        2.66493
H         -7.99493       -3.25195        0.53099
H         -0.80515        3.86293        0.04323
90
TS3Cu	Energy: -1971646.3028300
Cu         0.52247       -0.28833       -0.14768
Fe        -3.57861        1.25533       -0.41099
P         -1.23799       -1.31598        0.73866
C         -2.73910       -0.25794        0.77001
C         -2.72735        1.02980        1.43075
C         -4.07806        1.47554        1.58389
H         -4.38081        2.41304        2.02942
C         -4.92662        0.50689        0.98110
H         -6.00153        0.57925        0.88123
C         -4.11019       -0.55215        0.48261
H         -4.46754       -1.43396       -0.02950
C         -3.93887        3.13158       -1.20635
H         -4.33230        3.96157       -0.63445
C         -4.71238        2.15378       -1.89841
H         -5.79230        2.11517       -1.95049
C         -3.81001        1.20814       -2.47128
H         -4.12039        0.34614       -3.05047
C         -2.47366        1.59607       -2.13379
H         -1.54757        1.07449       -2.35531
C         -2.56184        2.78467       -1.35043
H         -1.72900        3.29024       -0.88016
O         -1.67315        2.48185        3.00151
C         -1.52929        1.74682        1.87113
N         -0.37880        1.72572        1.29923
C          0.53791        2.53568        2.13128
C         -0.36532        3.03437        3.30149
H         -0.45693        4.12218        3.35035
H         -0.05538        2.64893        4.27536
C         -1.09768       -1.73198        2.52525
C         -2.20496       -1.82259        3.38395
H         -3.20458       -1.61337        3.01338
C         -2.02632       -2.16299        4.72446
H         -2.88698       -2.22730        5.38458
C         -0.74306       -2.41855        5.21648
H         -0.60626       -2.68559        6.26083
C          0.36210       -2.32215        4.36899
H          1.36270       -2.50738        4.74486
C          0.19007       -1.97148        3.02827
H          1.05295       -1.86928        2.37387
C         -1.77665       -2.89815       -0.03896
C         -0.94149       -3.43300       -1.03638
H         -0.02990       -2.91114       -1.32318
C         -1.26243       -4.64762       -1.65497
H         -0.59686       -5.05425       -2.41236
C         -2.41711       -5.33936       -1.28120
H         -2.66575       -6.28468       -1.75559
C         -3.23706       -4.82831       -0.26887
H         -4.11938       -5.37889        0.04547
C         -2.91419       -3.62277        0.35563
H         -3.53685       -3.25960        1.16730
H          1.32666        1.87392        2.50086
C          1.16745        3.64755        1.31248
C          2.55433        3.71670        1.13230
C          0.35440        4.60648        0.68458
C          3.12100        4.71735        0.33262
H          3.19728        2.97773        1.60058
C          0.91444        5.60425       -0.11617
H         -0.72298        4.56934        0.82832
C          2.30326        5.66027       -0.29743
H          4.19974        4.76023        0.20938
H          0.27370        6.34529       -0.58647
H          2.74208        6.44440       -0.90804
O          0.17540        0.02486       -2.19944
P          1.20109       -0.58322       -3.24111
O          0.49046       -1.00371       -4.51388
O          1.69820       -2.03832       -2.56111
O          2.46269        0.29712       -3.34137
K         -1.80327       -1.52686       -3.38885
K          4.29381       -1.61316       -3.52393
K          1.50633        2.33800       -1.89682
H          2.10085       -0.07330        0.08284
C          3.78219       -0.80297        0.04180
O          3.80059       -1.72194       -0.82589
C          4.29885        0.52979       -0.41098
C          3.79026       -1.17253        1.49844
H          2.20836       -1.88422       -1.73327
C          5.16424        1.32193        0.23432
H          3.98750        0.75099       -1.43142
C          3.54912       -0.24115        2.52002
C          4.08234       -2.49730        1.84523
H          5.55859        2.22051       -0.23445
H          5.52288        1.09594        1.23402
C          3.62970       -0.61625        3.85731
H          3.26976        0.77127        2.25089
C          4.15810       -2.87854        3.18703
H          4.25382       -3.21512        1.05040
C          3.94571       -1.93792        4.19610
H          3.43963        0.11487        4.63856
H          4.39173       -3.90825        3.44309
H          4.01725       -2.23024        5.24032
127
IN9-2'Cu	Energy: -2466494.7531393
Cu        -0.09884        0.37217        1.11659
Fe        -1.96728       -3.74107        0.45231
P          0.93662       -1.43850        0.28833
C         -0.00596       -2.98159        0.57740
C         -0.57034       -3.28758        1.87637
C         -0.87545       -4.68780        1.91655
H         -1.33029       -5.20135        2.75174
C         -0.54404       -5.24448        0.65212
H         -0.70115       -6.27181        0.35118
C         -0.01480       -4.20190       -0.16699
H          0.36053       -4.31698       -1.17517
C         -3.88823       -3.89569        1.18309
H         -4.10998       -4.24933        2.18158
C         -3.74599       -4.70862        0.01934
H         -3.85069       -5.78492       -0.02194
C         -3.39109       -3.85548       -1.06875
H         -3.22265       -4.19112       -2.08495
C         -3.30986       -2.51407       -0.58361
H         -3.01512       -1.62518       -1.13392
C         -3.61363       -2.54495        0.80798
H         -3.58287       -1.69719        1.47829
O         -1.41053       -2.87793        4.07134
C         -0.84965       -2.34173        2.95375
N         -0.64549       -1.07180        2.94271
C         -1.17525       -0.52623        4.21763
C         -1.45604       -1.80477        5.04955
H         -2.43275       -1.82608        5.53487
H         -0.67470       -1.99586        5.79101
C          2.45914       -1.85198        1.24165
C          3.13263       -0.78492        1.85062
H          2.77810        0.22785        1.71430
C          4.28949       -1.01618        2.59722
H          4.80914       -0.17500        3.04760
C          4.78526       -2.31335        2.74036
H          5.68763       -2.49321        3.31812
C          4.11681       -3.38335        2.13654
H          4.49470       -4.39591        2.24966
C          2.95625       -3.15632        1.39512
H          2.43588       -3.99959        0.95061
C          1.47240       -1.44943       -1.46822
C          1.04225       -0.37367       -2.26354
H          0.34234        0.34956       -1.86110
C          1.48992       -0.24444       -3.58319
H          1.14881        0.60115       -4.17403
C          2.36953       -1.19177       -4.11629
H          2.73871       -1.08323       -5.13266
C          2.80339       -2.26648       -3.32991
H          3.52508       -2.97431       -3.72515
C          2.36556       -2.39055       -2.00991
H          2.75843       -3.19149       -1.39166
H         -0.39068        0.07463        4.68450
C         -2.37667        0.36482        3.94540
C         -2.21807        1.75469        3.89578
C         -3.63943       -0.18156        3.67548
C         -3.30085        2.58637        3.59675
H         -1.23858        2.18711        4.07470
C         -4.72464        0.64338        3.36719
H         -3.78224       -1.25867        3.71378
C         -4.55808        2.03367        3.33080
H         -3.16150        3.66352        3.56851
H         -5.70114        0.20451        3.17928
H         -5.40586        2.67966        3.11699
O         -2.02415       -0.02921       -1.81987
P         -2.94956        0.47284       -2.95607
O         -3.50648       -0.68877       -3.81747
O         -1.97771        1.29886       -4.01560
O         -4.06008        1.42312       -2.44408
K         -1.33050       -2.13701       -3.37012
K         -5.73057        0.56411       -4.27918
K         -3.06121        1.45730        0.13244
H         -0.65659        1.80765        1.23537
C         -0.14251        3.56546       -1.51627
O         -0.17194        2.83828       -2.50817
C         -1.38068        4.27620       -1.06516
H         -1.37891        1.88894       -3.51254
C         -1.45488        4.96916        0.15786
C         -2.52969        4.19613       -1.87437
C         -2.65263        5.55512        0.56629
H         -0.58817        5.04338        0.80376
C         -3.72559        4.78122       -1.46180
H         -2.49287        3.64212       -2.80347
C         -3.79136        5.46090       -0.24132
H         -2.69591        6.09052        1.51069
H         -4.60589        4.69494       -2.09125
H         -4.72240        5.92294        0.07667
C          1.16669        3.75838       -0.76945
C          2.07024        2.53561       -0.91726
H          1.64051        4.66647       -1.17172
H          2.12676        2.23937       -1.96731
H          1.60709        1.70905       -0.37269
C          3.51904        2.69591       -0.39351
N          4.08987        1.33308       -0.38618
C          3.44249        3.33580        0.99624
C          4.40261        3.51263       -1.36695
C          4.80154        1.17772       -1.44604
O          3.73677        4.49804        1.19241
O          2.90669        2.50618        1.91013
H          3.85098        4.30475       -1.87952
H          5.21840        3.98644       -0.81474
C          4.93552        2.42335       -2.31258
C          5.38447       -0.12571       -1.82231
C          2.51396        2.99254        3.25209
H          4.32081        2.31646       -3.21697
H          5.96467        2.59523       -2.64380
C          5.40234       -1.19333       -0.90862
C          5.89252       -0.33296       -3.11462
C          3.73957        3.51251        4.00659
C          1.94866        1.74127        3.92648
C          1.41116        4.04629        3.10306
H          5.01783       -1.03495        0.08959
C          5.90825       -2.43500       -1.28094
H          5.88882        0.47750       -3.83723
C          6.39294       -1.58095       -3.48971
H          4.53134        2.75526        4.00115
H          3.46619        3.71309        5.04856
H          4.12476        4.42817        3.55767
H          1.14059        1.32070        3.31920
H          1.55350        2.00592        4.91398
H          2.71814        0.97552        4.05782
H          1.77752        4.92772        2.57300
H          1.06988        4.35841        4.09673
H          0.56209        3.61153        2.56290
H          5.91631       -3.24499       -0.55666
C          6.40221       -2.63589       -2.57456
H          6.78157       -1.72618       -4.49400
H          6.80110       -3.60465       -2.86377
H          0.97588        3.95226        0.28587
90
IN4-1Cu	Energy: -1971656.8607709
Cu        -0.02976        0.02884       -1.12714
Fe        -3.78785        0.27597        1.06225
P         -0.90702        1.81298       -0.04562
C         -2.72699        1.67985        0.00726
C         -3.53090        0.87081       -0.88812
C         -4.90800        1.03720       -0.52494
H         -5.73991        0.53485       -0.99772
C         -4.96691        1.93275        0.57476
H         -5.86311        2.22276        1.10703
C         -3.63821        2.33159        0.89845
H         -3.34879        2.97707        1.71592
C         -4.79271       -1.28519        2.00754
H         -5.83310       -1.53220        1.84201
C         -4.29406       -0.35675        2.96945
H         -4.89100        0.22942        3.65589
C         -2.87490       -0.28115        2.81638
H         -2.21897        0.40281        3.34073
C         -2.48991       -1.16681        1.75201
H         -1.48515       -1.32055        1.36692
C         -3.68269       -1.78680        1.26509
H         -3.74340       -2.48970        0.44592
O         -4.04077       -0.39090       -2.83150
C         -3.06975        0.02565       -1.98478
N         -1.86250       -0.35152       -2.23807
C         -1.90006       -1.20543       -3.44500
C         -3.37346       -1.06052       -3.93135
H         -3.87675       -2.01316       -4.10412
H         -3.46750       -0.42457       -4.81616
C         -0.60952        3.39928       -0.92044
C         -1.62481        4.28842       -1.29956
H         -2.66361        4.05816       -1.08287
C         -1.30388        5.47800       -1.95901
H         -2.09635        6.16176       -2.25074
C          0.02821        5.79055       -2.23647
H          0.27413        6.71874       -2.74473
C          1.04369        4.90541       -1.86281
H          2.08264        5.13678       -2.07826
C          0.72811        3.71193       -1.21636
H          1.52017        3.01877       -0.94495
C         -0.45052        2.18939        1.69205
C          0.19962        1.17973        2.41152
H          0.40469        0.23299        1.93148
C          0.61951        1.40263        3.72517
H          1.18679        0.62146        4.22660
C          0.36485        2.63386        4.33578
H          0.69549        2.81856        5.35467
C         -0.28738        3.64691        3.62252
H         -0.46840        4.61079        4.09023
C         -0.67965        3.43422        2.29966
H         -1.14040        4.24091        1.73520
H         -1.20122       -0.79665       -4.18008
C         -1.52053       -2.64495       -3.14788
C         -0.63614       -3.33890       -3.98238
C         -2.10932       -3.32181       -2.07009
C         -0.35395       -4.69126       -3.75413
H         -0.17137       -2.82381       -4.81958
C         -1.83071       -4.66990       -1.83580
H         -2.78522       -2.78226       -1.41459
C         -0.95307       -5.36177       -2.68147
H          0.31831       -5.22304       -4.42226
H         -2.30413       -5.18410       -1.00353
H         -0.75177       -6.41669       -2.51542
O          0.49120       -2.23934        1.46604
P          1.96767       -1.98573        1.86989
O          2.14222       -1.70117        3.37919
O          2.42612       -0.53086        1.16554
O          2.94761       -3.02643        1.29525
K         -0.35915       -2.28787        3.97239
K          4.76571       -1.27191        2.86791
K          1.33412       -3.37658       -0.85515
H          1.23051       -0.81756       -1.49514
C          5.06511       -0.15732       -0.46082
O          5.66817       -0.10984        0.61803
C          4.64052       -1.48732       -0.97709
C          4.81532        1.08274       -1.24507
H          2.02818       -0.44320        0.27170
C          4.68039       -1.82714       -2.27183
H          4.38123       -2.21162       -0.20559
C          3.71463        1.20424       -2.11092
C          5.68602        2.17218       -1.07123
H          4.48281       -2.84793       -2.59365
H          4.94543       -1.11848       -3.05132
C          3.50909        2.39495       -2.80970
H          2.99581        0.39574       -2.19799
C          5.48668        3.35024       -1.78448
H          6.52053        2.06910       -0.38504
C          4.39969        3.46072       -2.65950
H          2.64527        2.49320       -3.46081
H          6.17539        4.18152       -1.66380
H          4.24783        4.37872       -3.22134
90
TS3Cu	Energy: -1971646.3028300
Cu         0.52247       -0.28833       -0.14768
Fe        -3.57861        1.25533       -0.41099
P         -1.23799       -1.31598        0.73866
C         -2.73910       -0.25794        0.77001
C         -2.72735        1.02980        1.43075
C         -4.07806        1.47554        1.58389
H         -4.38081        2.41304        2.02942
C         -4.92662        0.50689        0.98110
H         -6.00153        0.57925        0.88123
C         -4.11019       -0.55215        0.48261
H         -4.46754       -1.43396       -0.02950
C         -3.93887        3.13158       -1.20635
H         -4.33230        3.96157       -0.63445
C         -4.71238        2.15378       -1.89841
H         -5.79230        2.11517       -1.95049
C         -3.81001        1.20814       -2.47128
H         -4.12039        0.34614       -3.05047
C         -2.47366        1.59607       -2.13379
H         -1.54757        1.07449       -2.35531
C         -2.56184        2.78467       -1.35043
H         -1.72900        3.29024       -0.88016
O         -1.67315        2.48185        3.00151
C         -1.52929        1.74682        1.87113
N         -0.37880        1.72572        1.29923
C          0.53791        2.53568        2.13128
C         -0.36532        3.03437        3.30149
H         -0.45693        4.12218        3.35035
H         -0.05538        2.64893        4.27536
C         -1.09768       -1.73198        2.52525
C         -2.20496       -1.82259        3.38395
H         -3.20458       -1.61337        3.01338
C         -2.02632       -2.16299        4.72446
H         -2.88698       -2.22730        5.38458
C         -0.74306       -2.41855        5.21648
H         -0.60626       -2.68559        6.26083
C          0.36210       -2.32215        4.36899
H          1.36270       -2.50738        4.74486
C          0.19007       -1.97148        3.02827
H          1.05295       -1.86928        2.37387
C         -1.77665       -2.89815       -0.03896
C         -0.94149       -3.43300       -1.03638
H         -0.02990       -2.91114       -1.32318
C         -1.26243       -4.64762       -1.65497
H         -0.59686       -5.05425       -2.41236
C         -2.41711       -5.33936       -1.28120
H         -2.66575       -6.28468       -1.75559
C         -3.23706       -4.82831       -0.26887
H         -4.11938       -5.37889        0.04547
C         -2.91419       -3.62277        0.35563
H         -3.53685       -3.25960        1.16730
H          1.32666        1.87392        2.50086
C          1.16745        3.64755        1.31248
C          2.55433        3.71670        1.13230
C          0.35440        4.60648        0.68458
C          3.12100        4.71735        0.33262
H          3.19728        2.97773        1.60058
C          0.91444        5.60425       -0.11617
H         -0.72298        4.56934        0.82832
C          2.30326        5.66027       -0.29743
H          4.19974        4.76023        0.20938
H          0.27370        6.34529       -0.58647
H          2.74208        6.44440       -0.90804
O          0.17540        0.02486       -2.19944
P          1.20109       -0.58322       -3.24111
O          0.49046       -1.00371       -4.51388
O          1.69820       -2.03832       -2.56111
O          2.46269        0.29712       -3.34137
K         -1.80327       -1.52686       -3.38885
K          4.29381       -1.61316       -3.52393
K          1.50633        2.33800       -1.89682
H          2.10085       -0.07330        0.08284
C          3.78219       -0.80297        0.04180
O          3.80059       -1.72194       -0.82589
C          4.29885        0.52979       -0.41098
C          3.79026       -1.17253        1.49844
H          2.20836       -1.88422       -1.73327
C          5.16424        1.32193        0.23432
H          3.98750        0.75099       -1.43142
C          3.54912       -0.24115        2.52002
C          4.08234       -2.49730        1.84523
H          5.55859        2.22051       -0.23445
H          5.52288        1.09594        1.23402
C          3.62970       -0.61625        3.85731
H          3.26976        0.77127        2.25089
C          4.15810       -2.87854        3.18703
H          4.25382       -3.21512        1.05040
C          3.94571       -1.93792        4.19610
H          3.43963        0.11487        4.63856
H          4.39173       -3.90825        3.44309
H          4.01725       -2.23024        5.24032

