41
10-doublet Gsolv= -2596.332200
Cu   -0.811289    0.176926   -1.055160
C    0.683158   -2.428664   -1.187071
C    1.814205   -3.226561   -0.967716
C    2.947341   -2.657220   -0.429520
C    2.956253   -1.284703   -0.110540
C    1.779041   -0.562129   -0.368295
N    0.667164   -1.134551   -0.895577
H    3.839189   -3.252983   -0.246867
H   -0.228511   -2.849166   -1.605923
H    1.779806   -4.280245   -1.224738
H    3.559122    3.414376    1.142547
C    2.717514    2.869615    0.719778
C    1.534985    3.513734    0.426979
C    2.845396    1.488207    0.468516
C    0.469773    2.780805   -0.117999
H    1.413022    4.576689    0.609194
C    1.726641    0.837726   -0.078551
N    0.572325    1.483640   -0.358834
H   -0.481184    3.248504   -0.366487
C    4.082800   -0.602124    0.450718
C    4.030005    0.728371    0.730002
H    4.986009   -1.175217    0.647545
H    4.889300    1.242102    1.154955
C   -3.080792    1.202693   -0.159767
H   -2.897676    2.111907    0.447777
C   -2.671509    0.007485    0.680736
C   -1.904509    0.183666    1.838771
C   -2.939948   -1.298098    0.240188
C   -1.429927   -0.913833    2.551006
H   -1.688460    1.196306    2.180293
C   -2.470563   -2.395735    0.957316
H   -3.531306   -1.451188   -0.662046
C   -1.713732   -2.205305    2.111478
H   -0.845213   -0.761430    3.455451
H   -2.700773   -3.403239    0.617366
H   -1.350412   -3.063532    2.672132
C   -4.540644    1.202413   -0.573390
H   -4.779321    0.322922   -1.182489
H   -5.195397    1.207435    0.306066
H   -4.756179    2.094063   -1.171730
O   -2.271748    1.225769   -1.311045
41
10-quartet Gsolv= -2596.221630
Cu   -0.789210    0.173597   -1.073536
C    0.714903   -2.460508   -1.183502
C    1.818855   -3.251399   -0.956095
C    2.977658   -2.673398   -0.402873
C    2.968145   -1.306638   -0.101960
C    1.780270   -0.550849   -0.370257
N    0.668235   -1.125416   -0.908498
H    3.869287   -3.263382   -0.205902
H   -0.195801   -2.882368   -1.604283
H    1.781628   -4.306584   -1.203280
H    3.561939    3.434129    1.163127
C    2.723986    2.890278    0.734011
C    1.508508    3.537108    0.427789
C    2.843355    1.519552    0.477073
C    0.476806    2.805986   -0.115756
H    1.377436    4.597611    0.612996
C    1.723148    0.831108   -0.088887
N    0.565840    1.472464   -0.380505
H   -0.477229    3.265195   -0.368839
C    4.059654   -0.615969    0.451213
C    3.999485    0.762288    0.735733
H    4.977365   -1.161016    0.664197
H    4.870577    1.254905    1.163801
C   -3.091624    1.178996   -0.192720
H   -2.921539    2.102206    0.398110
C   -2.689051    0.005948    0.680870
C   -1.957403    0.212828    1.854709
C   -2.919286   -1.310475    0.251829
C   -1.475858   -0.864917    2.592554
H   -1.769669    1.234422    2.186802
C   -2.442238   -2.388842    0.992824
H   -3.483224   -1.487281   -0.663610
C   -1.717515   -2.167727    2.162176
H   -0.916603   -0.688157    3.508795
H   -2.640586   -3.405405    0.659422
H   -1.347534   -3.010569    2.741634
C   -4.548879    1.159379   -0.617160
H   -4.775837    0.262721   -1.205769
H   -5.211606    1.180745    0.256184
H   -4.765791    2.033984   -1.239832
O   -2.275221    1.187337   -1.337174
60
11-doublet Gsolv= -2982.034859
Cu  -0.79019300    0.44152300    0.019659008
C    0.12729700   -0.92662600    2.54466300
C    0.99998200   -1.74680500    3.27415600
C    2.04645000   -2.36457700    2.62366900
C    2.21897100   -2.17321100    1.23818700
C    1.29062900   -1.34098900    0.58969400
N    0.27638800   -0.72506200    1.24322500
H    2.74325400   -3.00103100    3.16532200
H   -0.70531100   -0.41495600    3.02485400
H    0.84053400   -1.88025900    4.33936500
H    3.33616700   -1.77913700   -3.52036300
C    2.53951800   -1.35176300   -2.91475200
C    1.60653100   -0.50339600   -3.47121700
C    2.46765600   -1.66908600   -1.54305100
C    0.59329200    0.03122700   -2.65951000
H    1.64221200   -0.24073600   -4.52377900
C    1.41685900   -1.08802800   -0.81289300
N    0.50746200   -0.26068800   -1.37287200
H   -0.16451100    0.71067900   -3.04805500
C    3.27570900   -2.76274400    0.47183800
C    3.39512000   -2.52151500   -0.86200500
H    3.98464100   -3.40861100    0.98528400
H    4.20245800   -2.97028100   -1.43625000
O   -1.94109500    1.42686700   -1.08549900
C   -3.16754900    0.75355600   -1.27703000
H   -3.97573100    1.32129500   -0.77423000
C   -3.49615300    0.68320400   -2.75512800
H   -4.45045700    0.17300200   -2.93449500
H   -3.56530400    1.69781800   -3.16223500
H   -2.70998400    0.15723700   -3.31148000
C   -3.10391200   -0.60096800   -0.58858300
C   -2.56600100   -1.73175600   -1.21741500
C   -3.50550000   -0.70923400    0.75027300
C   -2.43996600   -2.93435000   -0.52859100
H   -2.25516900   -1.67489400   -2.25946400
C   -3.38350500   -1.91283800    1.43981300
H   -3.93369400    0.16370600    1.24411000
C   -2.84746500   -3.02774900    0.80108500
H   -2.03361400   -3.80699000   -1.03567500
H   -3.71578300   -1.98089000    2.47354000
H   -2.75764400   -3.97192400    1.33356200
O   -1.38630200    1.97818200    1.41157200
C   -0.35306000    2.94430600    1.76277700
H   -0.79142800    3.94182700    1.61281800
C   -0.04877000    2.75370800    3.22663300
H    0.72020000    3.46075100    3.55537000
H   -0.95235900    2.92312600    3.81993000
H    0.30761400    1.73754800    3.43543400
C    0.82098700    2.79271900    0.82253500
C    0.72307200    3.33605600   -0.46349100
C    1.96937200    2.07168300    1.16146200
C    1.73781600    3.14967100   -1.39556200
H   -0.16662500    3.90530200   -0.73388200
C    2.98652600    1.88201600    0.22913600
H    2.07619100    1.65019900    2.16010800
C    2.87126500    2.41600700   -1.05149400
H    1.64585600    3.58053400   -2.39016900
H    3.87271300    1.31257800    0.50531500
H    3.66572500    2.26464300   -1.77948500
H   -1.86317000    2.29402700    0.61218300
59
12-singlet Gsolv= -3014.088329
Cu   -0.445302   -0.988795   -0.296781
C    0.541188   -0.001481    2.539569
C    1.537753    0.230333    3.500919
C    2.836529   -0.119016    3.208432
C    3.138972   -0.701680    1.960860
C    2.068378   -0.902394    1.065354
N    0.796513   -0.548894    1.362600
H    3.638034    0.047442    3.925471
H   -0.495682    0.272930    2.732394
H    1.274069    0.681783    4.452476
H    4.852297   -2.715896   -2.137987
C    3.845407   -2.429786   -1.840156
C    2.773332   -2.620641   -2.681428
C    3.640610   -1.855106   -0.570808
C    1.496180   -2.237161   -2.249534
H    2.896295   -3.062413   -3.665351
C    2.322189   -1.497977   -0.222434
N    1.272333   -1.693234   -1.060396
H    0.628235   -2.381638   -2.889526
C    4.464782   -1.076917    1.575928
C    4.705689   -1.627813    0.357533
H    5.274418   -0.908283    2.282801
H    5.713711   -1.911502    0.062179
N   -1.158009    1.013619   -1.456603
N   -2.525211    0.947936   -1.336756
C   -0.499852    2.004554   -0.698579
C   -3.076351   -0.002096   -0.521325
O   -2.434405   -0.942054   -0.046506
O   -1.020088    2.557752    0.240923
O    0.720161    2.152928   -1.189469
O   -4.357940    0.214206   -0.362196
C   -5.225923   -0.696084    0.428780
C    1.646778    3.166919   -0.642103
C    2.898800    2.945538   -1.465764
H    3.669134    3.664567   -1.166236
H    3.291617    1.933053   -1.309078
H    2.694197    3.082017   -2.533699
C    1.915889    2.896040    0.824196
H    1.029936    3.064893    1.441372
H    2.261900    1.864040    0.961539
H    2.712021    3.567583    1.166750
C    1.065751    4.545572   -0.884809
H    1.799069    5.301964   -0.582110
H    0.848139    4.691027   -1.949482
H    0.151151    4.705661   -0.306589
C   -4.762621   -0.707390    1.871231
H   -5.496161   -1.257685    2.471832
H   -3.790655   -1.194245    1.988532
H   -4.703123    0.314706    2.263259
C   -6.582295   -0.034167    0.299383
H   -6.892893    0.016326   -0.750252
H   -7.327149   -0.616108    0.852839
H   -6.561761    0.981716    0.709390
C   -5.231414   -2.071892   -0.205988
H   -5.998823   -2.681751    0.284657
H   -5.485456   -2.003913   -1.270306
H   -4.270453   -2.581648   -0.097339
H   -3.067069    1.785226   -1.528409
H   -0.811051    0.872413   -2.401940
59
12-triplet Gsolv= -3014.020209
Cu   -0.158165   -0.261380   -0.600572
C   -0.391340   -2.905042    0.790836
C    0.167674   -4.031520    1.368551
C    1.561157   -4.210286    1.335369
C    2.361891   -3.255373    0.719328
C    1.722779   -2.124834    0.144083
N    0.355265   -1.965549    0.188999
H    2.018989   -5.087808    1.787644
H   -1.466320   -2.733606    0.797763
H   -0.479741   -4.762839    1.842036
H    5.614309   -0.181111   -1.320949
C    4.530673   -0.156329   -1.230945
C    3.781670    0.911674   -1.770327
C    3.861894   -1.189376   -0.582491
C    2.410367    0.929138   -1.635551
H    4.270194    1.729234   -2.292412
C    2.448337   -1.117805   -0.487784
N    1.725793   -0.051938   -1.001830
H    1.826495    1.758972   -2.028019
C    3.793137   -3.317270    0.621825
C    4.503064   -2.336490    0.003481
H    4.300633   -4.174966    1.059725
H    5.587853   -2.400369   -0.061475
N   -0.936302    1.706038   -1.018293
N   -2.310143    1.535245   -1.149632
C   -0.544785    2.430285    0.181956
C   -2.830936    0.391615   -0.618877
O   -2.092877   -0.553822   -0.288290
O   -1.219950    2.367299    1.174932
O    0.595897    3.019542   -0.055844
O   -4.123389    0.416355   -0.554596
C   -4.935054   -0.738324   -0.043504
C    1.447154    3.545758    1.059526
C    2.630347    4.129627    0.319095
H    3.342718    4.540279    1.042766
H    3.142374    3.358432   -0.268602
H    2.315014    4.938429   -0.349580
C    1.855693    2.369814    1.921400
H    0.996208    1.906183    2.417390
H    2.380921    1.613674    1.322916
H    2.541877    2.721501    2.700087
C    0.689417    4.614669    1.817738
H    1.379680    5.098906    2.517888
H    0.313485    5.382357    1.131450
H   -0.146520    4.203031    2.388236
C   -4.599430   -0.956451    1.415497
H   -5.286071   -1.707057    1.822815
H   -3.577150   -1.318367    1.558179
H   -4.735055   -0.030442    1.985546
C   -6.348612   -0.226534   -0.213925
H   -6.566434   -0.018181   -1.267248
H   -7.051992   -0.987585    0.140041
H   -6.507418    0.687740    0.368149
C   -4.683258   -1.951950   -0.911677
H   -5.399487   -2.731734   -0.628992
H   -4.847376   -1.713808   -1.968920
H   -3.674800   -2.355862   -0.785917
H   -2.890093    2.370401   -1.184218
H   -0.526298    2.083082   -1.875661
61
13-singlet Gsolv= -3164.308344
Cu   -0.354177   -0.474775   -1.010859
C   -0.290887   -1.347732    1.954359
C    0.349861   -1.904836    3.071371
C    1.673545   -2.273259    2.973249
C    2.362501   -2.084683    1.758476
C    1.632744   -1.530074    0.691785
N    0.332855   -1.169728    0.800248
H    2.198265   -2.702894    3.824098
H   -1.333254   -1.037174    2.000969
H   -0.203826   -2.033185    3.995956
H    5.278454   -1.493587   -2.130665
C    4.224609   -1.277202   -1.967579
C    3.459594   -0.701328   -2.956850
C    3.641482   -1.580991   -0.720451
C    2.102858   -0.439659   -2.712498
H    3.883671   -0.446137   -3.922615
C    2.275428   -1.288650   -0.563372
N    1.533382   -0.735905   -1.556079
H    1.465972    0.045187   -3.454819
C    3.745579   -2.397690    1.567005
C    4.360352   -2.150837    0.378730
H    4.296315   -2.830995    2.398822
H    5.414560   -2.379836    0.240385
N   -1.006813    1.784119   -0.501811
N   -2.353502    1.659382   -0.286444
C   -0.201079    2.123464    0.595699
C   -2.914826    0.422930   -0.195805
O   -2.296025   -0.624876   -0.429667
O   -0.590577    2.074843    1.738206
O    1.001274    2.431242    0.131506
O   -4.173098    0.502687    0.149722
C   -5.057690   -0.691203    0.236902
C    2.090212    2.843541    1.041480
C    3.226075    3.138217    0.083162
H    4.112536    3.451139    0.645807
H    3.485540    2.245520   -0.499418
H    2.954608    3.941839   -0.610331
C    2.448465    1.695024    1.963970
H    1.613297    1.416273    2.613375
H    2.765008    0.820692    1.380646
H    3.291200    1.995472    2.597626
C    1.677032    4.094324    1.792822
H    2.541587    4.479674    2.345538
H    1.350569    4.872089    1.092414
H    0.872597    3.896325    2.506113
C   -4.528689   -1.640676    1.293045
H   -5.287822   -2.407407    1.486618
H   -3.612007   -2.144479    0.974604
H   -4.344371   -1.107257    2.233495
C   -6.373740   -0.079504    0.669947
H   -6.723192    0.656172   -0.062755
H   -7.130711   -0.866303    0.756199
H   -6.274954    0.413589    1.643493
C   -5.174674   -1.326930   -1.132806
H   -5.937380   -2.113173   -1.092753
H   -5.492907   -0.586339   -1.875591
H   -4.235237   -1.781060   -1.459658
H   -2.886362    2.468465    0.016066
O   -0.362398    1.106587   -3.216087
H   -0.739094    2.119089   -1.433034
O   -0.949910    0.071794   -2.751547
61
13-triplet Gsolv= -3164.347692
Cu   -0.413329   -1.099597   -0.468530
C    -0.177635   -0.131769    2.462003
C     0.532632    0.103559    3.648560
C     1.885722   -0.151595    3.680368
C     2.532700   -0.635491    2.525895
C     1.735747   -0.843363    1.384392
N     0.406521   -0.594824    1.368041
H     2.466680    0.022448    4.583872
H    -1.247303    0.062483    2.397581
H     0.009133    0.483492    4.520181
H     5.344529   -2.117509   -1.189408
C     4.274399   -1.935304   -1.113984
C     3.448540   -2.102665   -2.202605
C     3.729452   -1.519750    0.117558
C     2.073481   -1.866582   -2.059181
H     3.838627   -2.417107   -3.165304
C     2.339747   -1.301144    0.165455
N     1.536148   -1.482476   -0.911551
H     1.392925   -1.990204   -2.899769
C     3.939458   -0.887122    2.453887
C     4.514537   -1.307502    1.295566
H     4.538302   -0.723680    3.347289
H     5.585474   -1.489976    1.238552
N    -0.937994    1.025889   -1.424655
N    -2.301946    1.092782   -1.269692
C    -0.168462    1.948866   -0.687302
C    -2.913988    0.243708   -0.390889
O    -2.350302   -0.736219    0.108721
O    -0.608525    2.540837    0.268716
O     1.046970    1.974302   -1.207743
O    -4.155347    0.600673   -0.191433
C    -5.102344   -0.215724    0.614911
C     2.079525    2.906105   -0.701940
C     3.241196    2.650076   -1.639734
H     4.093801    3.273302   -1.348137
H     3.551226    1.598623   -1.595558
H     2.971939    2.893027   -2.673795
C     2.445472    2.541992    0.722456
H     1.586905    2.619555    1.396071
H     2.853735    1.524630    0.765823
H     3.223342    3.228822    1.076339
C     1.580786    4.331973   -0.832352
H     2.407358    5.017411   -0.612589
H     1.242866    4.528911   -1.856729
H     0.763526    4.545184   -0.138246
C    -4.598938   -0.324613    2.040296
H    -5.400398   -0.737351    2.663906
H    -3.730138   -0.983113    2.122816
H    -4.342737    0.666368    2.434324
C    -6.368847    0.612396    0.549588
H    -6.694087    0.746624   -0.487935
H    -7.167185    0.102016    1.098894
H    -6.214158    1.599087    1.000494
C    -5.293334   -1.560460   -0.054974
H    -6.085489   -2.106108    0.470661
H    -5.606099   -1.430824   -1.097554
H    -4.384768   -2.168480   -0.026478
H    -2.770423    1.966143   -1.493174
O    -0.896652   -1.334044   -3.197534
H    -0.631497    0.822806   -2.375783
O    -1.149610   -1.954477   -2.127203
61
14-singlet Gsolv= -3164.315802
Cu    0.318050   -0.488804   -0.331984
C    1.912480    1.521248   -1.928423
C    3.115663    2.065321   -2.402175
C    4.310745    1.470709   -2.058464
C    4.310179    0.326428   -1.235540
C    3.058207   -0.142832   -0.805985
N    1.890514    0.451143   -1.151246
H    5.256068    1.872535   -2.416472
H    0.947265    1.954808   -2.189453
H    3.086572    2.945078   -3.036921
H    4.831877   -3.676447    1.560268
C    3.960239   -3.115045    1.230182
C    2.689804   -3.507769    1.592520
C    4.135980   -1.976228    0.417434
C    1.583638   -2.767925    1.147574
H    2.526824   -4.382790    2.213323
C    2.972752   -1.296118    0.026189
N    1.730779   -1.694229    0.388005
H    0.561539   -3.044272    1.397414
C    5.486548   -0.379408   -0.824010
C    5.403599   -1.482659   -0.030528
H    6.452052   -0.010635   -1.162414
H    6.301278   -2.013901    0.277663
N   -2.163718    0.285419   -1.474433
N   -0.976421    0.739188   -1.049476
C   -3.203943    0.008868   -0.586702
C   -1.052405    1.859854   -0.184030
O   -1.786200    2.800997   -0.350725
O   -3.185136    0.361475    0.580221
O   -4.161997   -0.617991   -1.235337
O   -0.103998    1.703058    0.738896
C    0.170248    2.710443    1.779733
C   -5.348331   -1.149202   -0.525528
C   -6.105149   -1.850716   -1.634433
H   -7.019430   -2.297370   -1.228703
H   -6.386653   -1.143766   -2.422839
H   -5.498066   -2.647924   -2.078140
C   -6.156524   -0.000073    0.041500
H   -5.626475    0.515509    0.846379
H   -6.400160    0.722493   -0.745916
H   -7.098185   -0.392509    0.442924
C   -4.895510   -2.139579    0.529838
H   -5.776661   -2.641505    0.946295
H   -4.248527   -2.905470    0.085168
H   -4.359733   -1.654148    1.350445
C   -1.042553    2.810898    2.681352
H   -0.829287    3.506234    3.501607
H   -1.918344    3.176380    2.136942
H   -1.277862    1.832481    3.117834
C    1.353698    2.099146    2.502416
H    2.218146    2.021442    1.830098
H    1.636592    2.722186    3.357836
H    1.101780    1.095990    2.869250
C    0.543683    4.030623    1.136037
H    0.909377    4.714196    1.911135
H    1.350602    3.887122    0.406100
H   -0.309027    4.497993    0.637286
H   -1.935142   -0.452260    1.629640
O   -1.054689   -1.485288    0.381013
H   -2.185931   -0.139632   -2.396263
O   -1.223017   -1.128885    1.708852
61
14-triplet Gsolv= -3164.315256
Cu    0.452789   -0.363742    0.299394
C     1.643854    0.936822   -2.203062
C     2.696007    1.194484   -3.094379
C     3.918541    0.592735   -2.889911
C     4.099207   -0.265497   -1.786310
C     2.989911   -0.458106   -0.945422
N     1.791355    0.130191   -1.164320
H     4.749176    0.773366   -3.568801
H     0.662609    1.389553   -2.332695
H     2.530434    1.862258   -3.933706
H     5.278988   -3.268917    1.897671
C     4.357214   -2.751673    1.639641
C     3.233759   -2.877633    2.426730
C     4.316460   -1.941555    0.488062
C     2.065551   -2.192290    2.069146
H     3.236057   -3.493214    3.320283
C     3.100666   -1.297262    0.204490
N     2.001568   -1.424934    0.988557
H     1.166077   -2.264697    2.676375
C     5.327067   -0.934860   -1.479351
C     5.430567   -1.741286   -0.388270
H     6.176722   -0.780724   -2.140471
H     6.364172   -2.248712   -0.155893
N    -2.045089   -0.142158   -1.123958
N    -1.054500    0.527096   -0.448607
C    -3.065796   -0.709277   -0.431588
C    -1.302905    1.849090   -0.185083
O    -2.309710    2.463050   -0.483619
O    -3.068699   -0.812525    0.801182
O    -3.997168   -1.166601   -1.239053
O    -0.220462    2.338474    0.452182
C    -0.159101    3.728408    0.898173
C    -5.205190   -1.863962   -0.741321
C    -5.945453   -2.182078   -2.024878
H    -6.875014   -2.711995   -1.790082
H    -6.197747   -1.264158   -2.567476
H    -5.338902   -2.820117   -2.677642
C    -6.013734   -0.922551    0.128670
H    -5.506249   -0.694882    1.069447
H    -6.215757    0.013861   -0.404290
H    -6.975484   -1.394360    0.361374
C    -4.801303   -3.135821   -0.022481
H    -5.704406   -3.711448    0.211818
H    -4.164144   -3.755459   -0.664835
H    -4.275725   -2.928966    0.913278
C    -1.253709    3.994332    1.915250
H    -1.116172    4.992100    2.348856
H    -2.245788    3.946408    1.458732
H    -1.201131    3.260157    2.729078
C     1.208591    3.805590    1.550175
H     1.995083    3.556181    0.826761
H     1.391653    4.818137    1.926836
H     1.273471    3.104810    2.391714
C    -0.236023    4.657235   -0.299695
H    -0.056178    5.688761    0.026224
H     0.536312    4.394917   -1.034420
H    -1.216020    4.609186   -0.781846
H    -2.062305   -0.251092    1.723274
O    -0.227598   -0.177984    2.267514
H    -2.178310    0.040931   -2.113859
O    -1.481453   -0.001140    2.560375
58
15-doublet Gsolv= -3013.473895
Cu    0.200962   -0.227553   -0.183427
C    -2.241052    0.679030    1.391428
C    -3.520245    0.480172    1.930747
C    -4.163747   -0.719923    1.720575
C    -3.524304   -1.733188    0.978298
C    -2.243466   -1.442876    0.478627
N    -1.626811   -0.253896    0.680680
H    -5.158415   -0.898074    2.123850
H    -1.710055    1.618349    1.525236
H    -3.984095    1.277804    2.503233
H    -1.735590   -5.598884   -1.448158
C    -1.330365   -4.610975   -1.239423
C    -0.073765   -4.255051   -1.678614
C    -2.102311   -3.687116   -0.506685
C     0.419369   -2.974698   -1.390037
H     0.543124   -4.947612   -2.242013
C    -1.527980   -2.427670   -0.268652
N    -0.292084   -2.088983   -0.707713
H     1.408843   -2.661826   -1.715949
C    -4.094209   -3.020118    0.716140
C    -3.411953   -3.957956    0.004533
H    -5.087409   -3.232005    1.105370
H    -3.848126   -4.935490   -0.188260
N     0.819394    1.581356   -0.188452
N     2.153863    1.633635    0.188336
C     0.246958    2.819200   -0.222054
C     2.827421    0.481694    0.130691
O     2.217071   -0.596081   -0.078163
O     0.849920    3.859694    0.006131
O    -1.043754    2.707618   -0.570366
O     4.120380    0.611699    0.317165
C     5.014005   -0.553164    0.517086
C    -1.893213    3.892907   -0.711564
C    -3.225015    3.302445   -1.136668
H    -3.961233    4.102611   -1.272401
H    -3.124757    2.760961   -2.084635
H    -3.607706    2.608117   -0.377868
C    -1.348702    4.802306   -1.798359
H    -0.399075    5.256921   -1.506439
H    -1.203052    4.239049   -2.728130
H    -2.073278    5.601180   -1.996535
C    -2.024774    4.600907    0.624832
H    -2.746627    5.421047    0.530993
H    -2.400496    3.911043    1.392366
H    -1.069621    5.016367    0.956229
C     5.069056   -1.376654   -0.754030
H     5.850221   -2.138804   -0.649133
H     4.120295   -1.881520   -0.955459
H     5.327313   -0.743610   -1.610929
C     6.348805    0.110006    0.789457
H     6.295677    0.741891    1.683029
H     7.112903   -0.657633    0.952778
H     6.656505    0.729196   -0.060514
C     4.550358   -1.349460    1.720432
H     5.298007   -2.119093    1.944569
H     4.460068   -0.700502    2.599502
H     3.592815   -1.846792    1.541856
H     2.581179    2.549207    0.308128
58
15-quartet Gsolv= -3013.389313
Cu    0.143770   -0.334331   -0.062987
C   -2.335411    0.767218    1.265268
C   -3.647088    0.646421    1.677258
C   -4.356629   -0.544269    1.418148
C   -3.706680   -1.595323    0.781516
C   -2.351269   -1.411464    0.402818
N   -1.684675   -0.218120    0.614492
H   -5.395524   -0.652333    1.722271
H   -1.773060    1.680295    1.447135
H   -4.117002    1.477647    2.195434
H   -1.834837   -5.650674   -1.289302
C   -1.415260   -4.673622   -1.058683
C   -0.065938   -4.385517   -1.341920
C   -2.213100   -3.700029   -0.469513
C    0.448223   -3.140638   -1.036220
H    0.581770   -5.130156   -1.794009
C   -1.623986   -2.439254   -0.188676
N   -0.300922   -2.172137   -0.475887
H    1.489589   -2.893130   -1.234422
C   -4.300669   -2.871940    0.486922
C   -3.594868   -3.868676   -0.110533
H   -5.343088   -3.023933    0.761532
H   -4.066337   -4.826486   -0.323777
N    0.874310    1.579265    0.021646
N    2.172609    1.595034    0.240179
C    0.347016    2.904705   -0.108051
C    2.840864    0.372461    0.187800
O    2.200734   -0.647185   -0.074691
O    1.024724    3.874954    0.146423
O   -0.882787    2.817844   -0.532696
O    4.098424    0.504000    0.428742
C    5.058831   -0.667600    0.374124
C   -1.729027    4.038392   -0.718375
C   -3.027369    3.455245   -1.232194
H   -3.748041    4.263709   -1.394814
H   -2.873615    2.933987   -2.183535
H   -3.454404    2.750127   -0.509029
C   -1.083413    4.942441   -1.747373
H   -0.155343    5.390184   -1.382939
H   -0.880307    4.392188   -2.673284
H   -1.782777    5.752521   -1.984032
C   -1.915162    4.703830    0.629151
H   -2.617996    5.536761    0.513536
H   -2.346302    4.001286    1.353288
H   -0.978092    5.104232    1.026479
C    5.080992   -1.189773   -1.044415
H    5.858699   -1.958464   -1.114934
H    4.130814   -1.648079   -1.334578
H    5.330773   -0.390926   -1.751369
C    6.367272   -0.014220    0.754416
H    6.318293    0.406375    1.764660
H    7.159702   -0.769689    0.734521
H    6.630547    0.781120    0.048985
C    4.632187   -1.699197    1.393807
H    5.423054   -2.454569    1.462171
H    4.515584   -1.245787    2.384514
H    3.705133   -2.207519    1.114954
H    2.649447    2.496463    0.356991
3
16-doublet Gsolv= -150.842551
H   -0.889427   -0.866458    0.000000
O    0.055589    0.710613   -0.000000
O    0.055589   -0.602306    0.000000
45
17-doublet Gsolv= -2747.821280
Cu    0.801500    0.047500   -1.224329
C   -0.787625    2.592375   -0.651422
C   -1.917977    3.274393   -0.177007
C   -3.021389    2.554456    0.221834
C   -2.995899    1.146923    0.157134
C   -1.816952    0.549505   -0.322925
N   -0.741888    1.271091   -0.725910
H   -3.913463    3.056036    0.591451
H    0.109125    3.117311   -0.975406
H   -1.905174    4.358744   -0.133005
H   -3.456672   -3.724595    0.232662
C   -2.638794   -3.071744   -0.065315
C   -1.447713   -3.592134   -0.521977
C   -2.805563   -1.675035    0.017615
C   -0.414259   -2.718030   -0.886850
H   -1.293242   -4.663437   -0.601239
C   -1.718227   -0.877382   -0.381282
N   -0.546861   -1.401550   -0.811293
H    0.543028   -3.094150   -1.243270
O    2.116798    1.090179   -2.037963
C   -4.088961    0.313696    0.557627
C   -4.000085   -1.041475    0.487001
H   -4.994044    0.794393    0.922188
H   -4.832939   -1.671685    0.790822
C    2.697358   -1.509116    0.478785
H    2.189651   -2.469705    0.637078
C    2.047513   -0.467732    1.355956
C    1.012542   -0.827253    2.221273
C    2.448840    0.872093    1.293596
C    0.390285    0.130009    3.018093
H    0.693374   -1.868940    2.267098
C    1.821340    1.830681    2.082193
H    3.246313    1.172711    0.614599
C    0.791818    1.461172    2.946010
H   -0.410146   -0.164066    3.693313
H    2.139750    2.869115    2.024470
H    0.307297    2.210778    3.567577
C    4.181749   -1.671271    0.709673
H    4.715951   -0.728388    0.531639
H    4.371990   -1.968667    1.745875
H    4.594472   -2.438512    0.046145
O    2.463362   -1.206762   -0.927381
H    3.125840   -0.552647   -1.217931
O    1.983154    2.486878   -1.985722
H    1.612109    2.694290   -2.859647
45
18-doublet Gsolv= -2747.809364
Cu    0.705722   -0.150776   -0.920543
C   -0.569140    2.555143   -0.617670
C   -1.651060    3.395212   -0.318192
C   -2.864147    2.839540    0.024837
C   -3.004506    1.437845    0.070434
C   -1.867384    0.675184   -0.242759
N   -0.677781    1.234178   -0.576015
H   -3.720888    3.468451    0.258079
H    0.404976    2.951971   -0.900013
H   -1.517135    4.470957   -0.365643
H   -4.056763   -3.344372    0.310912
C   -3.144823   -2.803844    0.065523
C   -1.992875   -3.480643   -0.272377
C   -3.148147   -1.394318    0.091125
C   -0.834552   -2.753627   -0.585999
H   -1.965488   -4.565204   -0.302360
C   -1.941729   -0.752362   -0.234439
N   -0.818237   -1.430585   -0.563118
H    0.095883   -3.246307   -0.862458
O    2.040384    0.966245   -2.226066
C   -4.222704    0.762865    0.403714
C   -4.291683   -0.596106    0.415145
H   -5.095123    1.366042    0.644980
H   -5.220339   -1.104131    0.664890
C    2.657675   -1.671128    0.173070
H    2.207483   -2.627519    0.504806
C    2.251476   -0.613032    1.184887
C    1.265839   -0.881885    2.141548
C    2.760665    0.689562    1.097156
C    0.801441    0.120645    2.989031
H    0.861454   -1.891592    2.216815
C    2.294016    1.694384    1.939364
H    3.529967    0.924050    0.362390
C    1.311397    1.412902    2.885948
H    0.040041   -0.107323    3.731873
H    2.702565    2.699467    1.856992
H    0.948632    2.197519    3.546131
C    4.158646   -1.868063    0.073209
H    4.654826   -0.946338   -0.256842
H    4.581782   -2.161512    1.041254
H    4.384957   -2.652316   -0.657192
O    2.151289   -1.317800   -1.096451
H    2.700398    0.281753   -1.941778
O    2.544703    2.197068   -1.719745
H    2.767502    2.660000   -2.546408
23
1-singlet Gsolv= -2211.248381
Cu    0.000195   -2.341270   -0.003981
C   -2.697950   -0.836374    0.004556
C   -3.466874    0.337017    0.003298
C   -2.821694    1.552948    0.000296
C   -1.412841    1.595451   -0.000714
C   -0.722335    0.364590    0.001258
N   -1.371975   -0.827534    0.003402
H   -3.381741    2.486202   -0.001225
H   -3.180931   -1.811275    0.006433
H   -4.550563    0.269798    0.004430
H    3.381422    2.486583   -0.001249
C    2.821478    1.553266    0.000284
C    3.466814    0.337412    0.003294
C    1.412625    1.595627   -0.000716
C    2.698015   -0.836064    0.004567
H    4.550511    0.270341    0.004422
C    0.722254    0.364687    0.001259
N    1.372045   -0.827329    0.003406
H    3.181078   -1.810924    0.006457
C   -0.679754    2.825109   -0.003672
C    0.679366    2.825203   -0.003654
H   -1.239200    3.758371   -0.005930
H    1.238670    3.758550   -0.005876
27
20-singlet Gsolv= -2362.726301
Cu   -1.676353   -0.544834   -0.049346
C    0.411056   -2.760199   -0.039275
C    1.729437   -3.233844   -0.007392
C    2.762846   -2.326107    0.028138
C    2.479657   -0.946283    0.026839
C    1.124769   -0.561593   -0.010380
N    0.115078   -1.467140   -0.039677
H    3.799145   -2.656445    0.056448
H   -0.426579   -3.453741   -0.064150
H    1.915402   -4.303185   -0.008596
H    2.201789    3.924739    0.036861
C    1.431862    3.155991    0.010702
C    0.097105    3.487279   -0.031523
C    1.813724    1.799598    0.019237
C   -0.856466    2.459354   -0.064577
H   -0.229003    4.522525   -0.039530
C    0.784647    0.837791   -0.017279
N   -0.527415    1.176077   -0.057277
H   -1.919164    2.691215   -0.096464
C    3.500065    0.055893    0.063810
C    3.179670    1.375950    0.060861
H    4.538049   -0.268407    0.093369
H    3.954025    2.139629    0.087942
O   -3.666806   -0.852375   -0.035647
H   -3.993458   -1.435908    0.673462
O   -4.349435    0.376489    0.242115
H   -4.959909    0.421288   -0.516347
27
20-triplet Gsolv= -2362.638227
Cu   -1.564778   -0.612887   -0.075835
C    0.483389   -2.769944   -0.052009
C    1.799854   -3.178713   -0.009553
C    2.832900   -2.221943    0.038173
C    2.513442   -0.869495    0.034339
C    1.141694   -0.509895   -0.016649
N    0.141095   -1.464318   -0.055308
H    3.874519   -2.532508    0.079079
H   -0.330727   -3.490805   -0.083194
H    2.022229   -4.241073   -0.009071
H    1.914136    4.014948    0.068716
C    1.213413    3.183822    0.033320
C   -0.176399    3.415738   -0.005229
C    1.689516    1.878483    0.031033
C   -1.051111    2.350774   -0.045215
H   -0.575392    4.425127    0.000605
C    0.742867    0.822471   -0.019166
N   -0.616430    1.072634   -0.057955
H   -2.127990    2.504236   -0.063833
C    3.468178    0.204716    0.084093
C    3.077860    1.506530    0.081714
H    4.524786   -0.053349    0.124950
H    3.817869    2.303989    0.120333
O   -4.333614   -0.819464    0.383570
H   -4.748825   -0.312508    1.108072
O   -3.449410    0.158202   -0.161793
H   -3.814146    0.312302   -1.056903
50
21-singlet Gsolv= -4573.962689
O    0.489557   -4.002644   -0.258259
O   -0.884293   -3.904169    0.165209
H    0.419216   -4.558712   -1.062413
H   -0.919796   -4.552356    0.899849
Cu    1.119102   -2.037848   -0.658760
C    3.725523   -0.789581    0.370315
C    4.565864    0.306131    0.611560
C    4.193004    1.546352    0.145338
C    2.988510    1.689714   -0.571575
C    2.211041    0.531565   -0.774269
N    2.583476   -0.683361   -0.296247
H    4.816174    2.421561    0.317757
H    3.988681   -1.780991    0.733406
H    5.491746    0.161384    1.159300
H   -0.980745    2.878453   -3.146077
C   -0.638589    1.927210   -2.743471
C   -1.360801    0.771802   -2.940446
C    0.569431    1.882057   -2.018344
C   -0.880901   -0.426489   -2.393200
H   -2.291327    0.772127   -3.500082
C    0.976991    0.630339   -1.513188
N    0.245594   -0.496246   -1.697521
H   -1.432193   -1.357039   -2.523266
C    2.536871    2.947594   -1.082530
C    1.373369    3.040639   -1.777840
H    3.152913    3.826182   -0.903713
H    1.031228    3.994796   -2.172454
Cu   -1.152138   -1.927676    0.792505
C    0.881250   -0.315088    2.429453
C    1.407416    0.892459    2.909164
C    0.733615    2.063332    2.644277
C   -0.477658    2.024929    1.924665
C   -0.937075    0.763972    1.492224
N   -0.248341   -0.380422    1.736446
H    1.116403    3.021815    2.988895
H    1.397074   -1.256194    2.613481
H    2.338126    0.887251    3.468347
H   -4.716504    2.599935   -0.419596
C   -4.126626    1.712398   -0.199456
C   -4.551499    0.462815   -0.590291
C   -2.911258    1.849712    0.500445
C   -3.752529   -0.649086   -0.289182
H   -5.486693    0.323070   -1.123388
C   -2.179459    0.674956    0.766542
N   -2.602823   -0.548782    0.363611
H   -4.056293   -1.649826   -0.590916
C   -1.234789    3.199729    1.618929
C   -2.405267    3.115488    0.934388
H   -0.850632    4.160098    1.955364
H   -2.985374    4.007104    0.706221
25
22-doublet Gsolv= -2287.013769
Cu   -1.787828   -0.953500   -0.013962
C     0.654740   -2.684336   -0.020536
C     2.043106   -2.875304   -0.003704
C     2.877422   -1.778842    0.012303
C     2.326326   -0.481398    0.011099
C     0.925927   -0.387066   -0.004321
N     0.114016   -1.472781   -0.021549
H     3.958118   -1.901982    0.025325
H    -0.030702   -3.528563   -0.032988
H     2.439164   -3.885462   -0.002721
H     0.929775    4.220171    0.004417
C     0.371115    3.286743   -0.001108
C    -1.006839    3.288426   -0.016966
C     1.069909    2.062132    0.005660
C    -1.699700    2.068916   -0.022534
H    -1.568385    4.216867   -0.024545
C     0.294521    0.891939   -0.003245
N    -1.059807    0.908669   -0.013678
H    -2.786377    2.031271   -0.035231
C     3.099457    0.723730    0.024276
C     2.496737    1.943950    0.020573
H     4.183419    0.639351    0.036062
H     3.088055    2.856717    0.028451
O    -3.564180   -1.062020   -0.025331
H    -3.948418   -0.905252    0.846376
25
22-quartet Gsolv= -2286.917373
Cu   -1.452980   -1.412111   -0.014742
C    1.378242   -2.454422   -0.018641
C    2.757539   -2.271894   -0.003784
C    3.286687   -0.994215    0.012001
C    2.411361    0.131258    0.013229
C    1.015984   -0.158134   -0.002106
N    0.531053   -1.390969   -0.018714
H    4.361370   -0.830193    0.023057
H    0.921466   -3.438872   -0.030858
H    3.407149   -3.141785   -0.005160
H   -0.304934    4.328060   -0.001577
C   -0.571984    3.274039   -0.004902
C   -1.895886    2.874486   -0.019213
C    0.463012    2.293404    0.004094
C   -2.216108    1.518800   -0.023078
H   -2.696667    3.607828   -0.028280
C    0.035676    0.933963   -0.002876
N   -1.238646    0.580103   -0.012712
H   -3.237876    1.153014   -0.039146
C    2.816821    1.460869    0.025148
C    1.826589    2.561673    0.018960
H    3.876025    1.704838    0.035686
H    2.179360    3.589527    0.025179
O   -3.208060   -1.727035   -0.020926
H   -3.599420   -1.547834    0.843014
44
30-doublet Gsolv= -2672.723831
Cu   -0.748077   -0.844914   -1.063578
C    1.260720   -2.798468    0.076376
C    2.505055   -3.120724    0.638016
C    3.462345   -2.137846    0.770807
C    3.179139   -0.822797    0.348804
C    1.906186   -0.593948   -0.198817
N    0.982360   -1.571941   -0.335727
H    4.435558   -2.362829    1.202307
H    0.470500   -3.537857   -0.038044
H    2.695345   -4.139367    0.960563
H    2.688959    3.891545   -0.904027
C    2.012944    3.041285   -0.966175
C    0.742195    3.185033   -1.479868
C    2.447190    1.777633   -0.519053
C   -0.104455    2.069348   -1.541351
H    0.384483    4.145288   -1.836941
C    1.532675    0.716898   -0.629165
N    0.281000    0.872405   -1.123220
H   -1.116436    2.146577   -1.934733
O   -1.713677   -2.416070   -1.222021
H   -1.249912   -3.041991   -1.788985
C    4.094655    0.273436    0.449563
C    3.744307    1.519912    0.030887
H    5.079665    0.085695    0.870917
H    4.444953    2.348281    0.108336
C   -3.342797    0.565654   -0.265156
H   -3.542364    1.596589   -0.586666
C   -2.427251    0.609687    0.933229
C   -1.947694    1.833851    1.401100
C   -2.000632   -0.570310    1.555109
C   -1.046830    1.885079    2.461033
H   -2.281192    2.754575    0.922249
C   -1.092272   -0.520429    2.609073
H   -2.365804   -1.535711    1.204295
C   -0.611548    0.706372    3.061477
H   -0.681018    2.846079    2.815686
H   -0.762638   -1.444139    3.080406
H    0.095508    0.743813    3.887152
C   -4.651136   -0.150375   -0.019394
H   -4.481875   -1.198389    0.260215
H   -5.198160    0.331092    0.797491
H   -5.280113   -0.126244   -0.915791
O   -2.656938   -0.054681   -1.390240
H   -2.941358   -0.990856   -1.485354
44
31-doublet Gsolv= -2672.726939
Cu   -0.802412   -0.017792   -0.977122
C    0.868254   -2.520190   -0.727641
C    2.055654   -3.202514   -0.427558
C    3.166891   -2.485632   -0.041245
C    3.096459   -1.080938    0.049217
C    1.865581   -0.483471   -0.270710
N    0.778324   -1.199902   -0.650687
H    4.101483   -2.990391    0.194791
H   -0.026945   -3.055106   -1.038626
H    2.082345   -4.284415   -0.506927
H    3.411815    3.789122    0.519757
C    2.598781    3.130968    0.220195
C    1.365444    3.643030   -0.120211
C    2.815386    1.738235    0.181126
C    0.338145    2.766033   -0.500423
H    1.174177    4.711158   -0.099469
C    1.726809    0.939025   -0.207169
N    0.521984    1.456480   -0.537973
H   -0.652001    3.121086   -0.780764
O   -1.844766   -1.232785   -2.379127
H   -1.507627   -1.149967   -3.282644
C    4.192656   -0.246832    0.441190
C    4.057688    1.105468    0.507207
H    5.138865   -0.723654    0.686811
H    4.893550    1.733721    0.806917
C   -2.928559    1.192761    0.137660
H   -2.598263    2.156890    0.575825
C   -2.429952    0.094661    1.062860
C   -1.513199    0.377050    2.081556
C   -2.790165   -1.242706    0.836552
C   -0.972541   -0.644326    2.858492
H   -1.225826    1.413299    2.262058
C   -2.250574   -2.264244    1.612404
H   -3.504928   -1.482741    0.049942
C   -1.338685   -1.967321    2.623423
H   -0.267455   -0.406347    3.652001
H   -2.547436   -3.295087    1.430746
H   -0.919501   -2.766141    3.231020
C   -4.439927    1.230333    0.006094
H   -4.818257    0.294732   -0.424448
H   -4.918836    1.383040    0.980626
H   -4.735897    2.049476   -0.658280
O   -2.353645    1.013353   -1.134696
H   -2.570422   -0.579461   -2.297751
50
23-singlet Gsolv= -4574.019260
Cu    1.555246   -0.000006   -0.000059
Cu   -1.555246    0.000005   -0.000060
C   -2.989700    2.664821    0.152332
C   -4.155176    3.440959    0.191676
C   -5.381819    2.817728    0.152236
C   -5.447129    1.412919    0.074541
C   -4.227301    0.713366    0.039832
N   -3.022842    1.340788    0.075818
H   -6.304222    3.393580    0.180972
H   -2.014150    3.140522    0.186049
H   -4.071042    4.520948    0.254174
H   -6.304212   -3.393593   -0.180765
C   -5.381810   -2.817735   -0.152101
C   -4.155165   -3.440958   -0.191625
C   -5.447125   -1.412926   -0.074405
C   -2.989693   -2.664810   -0.152371
H   -4.071028   -4.520947   -0.254120
C   -4.227299   -0.713364   -0.039784
N   -3.022840   -1.340778   -0.075862
H   -2.014140   -3.140502   -0.186149
C   -6.674843    0.678579    0.036337
C   -6.674841   -0.678595   -0.036121
H   -7.607991    1.236120    0.065211
H   -7.607987   -1.236143   -0.064929
C    2.989691    2.664812   -0.152368
C    4.155164    3.440959   -0.191633
C    5.381809    2.817737   -0.152126
C    5.447124    1.412927   -0.074436
C    4.227299    0.713365   -0.039803
N    3.022839    1.340779   -0.075864
H    6.304210    3.393594   -0.180798
H    2.014138    3.140504   -0.186135
H    4.071025    4.520948   -0.254123
H    6.304223   -3.393580    0.180923
C    5.381819   -2.817728    0.152198
C    4.155176   -3.440958    0.191653
C    5.447130   -1.412918    0.074504
C    2.989700   -2.664819    0.152323
H    4.071042   -4.520947    0.254152
C    4.227301   -0.713365    0.039809
N    3.022843   -1.340786    0.075807
H    2.014150   -3.140519    0.186054
C    6.674841    0.678595   -0.036166
C    6.674843   -0.678579    0.036289
H    7.607987    1.236143   -0.064983
H    7.607991   -1.236120    0.065152
O    0.000002   -1.142559   -0.000073
O    0.000000    1.142552   -0.000053
H    0.000000    2.109653   -0.000081
H    0.000005   -2.109660   -0.000188
50
23-triplet Gsolv= -4574.056560
Cu    1.495259    0.000000    0.000004
Cu   -1.495258    0.000000    0.000007
C   -2.963718    2.650941    0.167779
C   -4.124713    3.433961    0.209744
C   -5.356028    2.818256    0.164888
C   -5.429749    1.414085    0.080564
C   -4.212409    0.712374    0.042942
N   -3.005850    1.328876    0.082035
H   -6.274391    3.400506    0.195616
H   -1.982944    3.117145    0.208588
H   -4.035469    4.513103    0.279122
H   -6.274388   -3.400509   -0.195597
C   -5.356025   -2.818258   -0.164870
C   -4.124710   -3.433963   -0.209709
C   -5.429748   -1.414086   -0.080558
C   -2.963715   -2.650942   -0.167746
H   -4.035465   -4.513106   -0.279070
C   -4.212408   -0.712374   -0.042937
N   -3.005849   -1.328875   -0.082021
H   -1.982940   -3.117146   -0.208533
C   -6.657385    0.678843    0.038952
C   -6.657384   -0.678845   -0.038954
H   -7.591367    1.234932    0.069914
H   -7.591366   -1.234935   -0.069918
C    2.963712    2.650942   -0.167746
C    4.124706    3.433963   -0.209731
C    5.356022    2.818258   -0.164910
C    5.429747    1.414087   -0.080594
C    4.212408    0.712374   -0.042958
N    3.005848    1.328876   -0.082022
H    6.274385    3.400509   -0.195653
H    1.982936    3.117144   -0.208521
H    4.035460    4.513106   -0.279096
H    6.274392   -3.400505    0.195595
C    5.356028   -2.818255    0.164866
C    4.124714   -3.433961    0.209727
C    5.429750   -1.414085    0.080536
C    2.963718   -2.650941    0.167760
H    4.035470   -4.513102    0.279111
C    4.212409   -0.712373    0.042919
N    3.005851   -1.328875    0.082014
H    1.982944   -3.117143    0.208577
C    6.657384    0.678845   -0.039000
C    6.657385   -0.678842    0.038914
H    7.591365    1.234935   -0.069975
H    7.591367   -1.234932    0.069871
O    0.000002   -1.201969   -0.000019
O    0.000000    1.201968    0.000083
H   -0.000001    2.160485    0.000062
H    0.000008   -2.160486   -0.000214
66
24-singlet Gsolv= -4883.330438
Cu    1.149854    0.107089   -1.183471
C    0.233437   -1.594964    1.263673
C    0.497287   -2.331333    2.426569
C    1.802764   -2.645154    2.732810
C    2.839415   -2.233172    1.873633
C    2.474076   -1.506034    0.723193
N    1.188485   -1.188244    0.439998
H    2.048667   -3.208754    3.630727
H   -0.790332   -1.327525    0.996649
H   -0.323007   -2.639233    3.067488
H    6.861730   -1.051103   -0.630522
C    5.807530   -0.854991   -0.815850
C    5.402517   -0.141737   -1.921922
C    4.846151   -1.336992    0.094263
C    4.034033    0.092099   -2.116010
H    6.119195    0.244550   -2.639766
C    3.494759   -1.057884   -0.185298
N    3.108981   -0.352520   -1.275933
H    3.682013    0.661298   -2.974250
C    4.221080   -2.505839    2.128005
C    5.185272   -2.073658    1.273603
H    4.478712   -3.065788    3.024311
H    6.235998   -2.276869    1.468848
H   -0.482394    0.780106   -2.913287
O   -0.214381    1.143267   -2.054655
Cu   -1.657620    1.031184   -0.912195
N   -3.130772    0.885707    0.343545
C   -3.564084    1.807473    1.185913
C   -3.750782   -0.316465    0.268184
C   -4.666766    1.561951    2.018568
H   -3.016059    2.749809    1.185388
C   -3.220839   -1.242479   -0.664129
C   -4.851204   -0.650142    1.069633
C   -5.306097    0.341769    1.963551
H   -4.998749    2.341756    2.695911
C   -3.785158   -2.521971   -0.781966
N   -2.152057   -0.826983   -1.394301
C   -5.424414   -1.954368    0.925797
H   -6.161531    0.133212    2.602339
C   -3.186864   -3.396362   -1.710421
C   -4.909685   -2.852637    0.040768
C   -1.600664   -1.673714   -2.255790
H   -6.280965   -2.212531    1.543809
C   -2.096904   -2.971304   -2.439829
H   -3.587084   -4.399481   -1.838946
H   -5.345191   -3.843771   -0.060270
H   -0.732331   -1.333906   -2.817524
H   -1.611104   -3.622194   -3.159340
O   -1.448953    2.759253   -0.372576
C   -0.214992    3.394785   -0.477060
H    0.140568    3.412658   -1.521075
C    0.849603    2.781303    0.402041
C   -0.490964    4.846947   -0.056266
C    2.184892    2.787237   -0.009018
C    0.526215    2.258147    1.657261
H   -0.845921    4.877247    0.980524
H    0.438569    5.422676   -0.128894
H   -1.243644    5.298865   -0.709139
C    3.182324    2.281706    0.822185
H    2.439498    3.195272   -0.988673
C    1.520997    1.744505    2.484416
H   -0.514672    2.261646    1.982180
C    2.851769    1.756377    2.068743
H    4.219282    2.292434    0.490942
H    1.259610    1.337643    3.459468
H    3.630373    1.357574    2.716610
66
24-triplet Gsolv= -4883.344713
Cu    1.586761    0.011181   -1.364971
C    0.395028   -1.886265    0.651469
C    0.514277   -2.746469    1.751072
C    1.766355   -3.049127    2.243805
C    2.910840   -2.492527    1.639079
C    2.697979   -1.646203    0.538608
N    1.461341   -1.357745    0.067934
H    1.881325   -3.711350    3.099187
H   -0.579235   -1.621791    0.239947
H   -0.381946   -3.162098    2.199908
H    7.183426   -0.803959   -0.081697
C    6.151434   -0.639131   -0.383737
C    5.850699    0.190040   -1.443821
C    5.112232   -1.280863    0.318654
C    4.511759    0.399675   -1.798433
H    6.632136    0.692517   -2.004212
C    3.802656   -1.030430   -0.118931
N    3.519331   -0.197079   -1.150194
H    4.241438    1.067612   -2.612909
C    4.253903   -2.724495    2.077981
C    5.309392   -2.146030    1.442968
H    4.410632   -3.377514    2.933215
H    6.327281   -2.328261    1.779060
H   -0.379355   -0.281622   -2.685657
O   -0.135093    0.327987   -1.977362
Cu   -1.670349    0.790922   -0.811269
N   -3.176225    1.060759    0.519247
C   -3.335791    2.091105    1.334351
C   -4.124209    0.100986    0.460654
C   -4.465302    2.210940    2.157720
H   -2.540248    2.834634    1.304241
C   -3.897260   -0.980678   -0.446311
C   -5.296842    0.144175    1.234503
C   -5.444195    1.242916    2.106007
H   -4.556612    3.069098    2.815836
C   -4.861331   -1.999168   -0.566480
N   -2.741067   -0.967306   -1.157198
C   -6.261107   -0.903950    1.091384
H   -6.335883    1.315689    2.725296
C   -4.584528   -3.041798   -1.471239
C   -6.052425   -1.931451    0.225030
C   -2.503895   -1.973594   -1.988564
H   -7.167415   -0.857479    1.690669
C   -3.402158   -3.031327   -2.177721
H   -5.306019   -3.846575   -1.596511
H   -6.787537   -2.725680    0.115262
H   -1.561999   -1.960911   -2.533396
H   -3.154179   -3.824125   -2.875926
O   -1.129415    2.534317   -0.461245
C    0.129104    3.041989   -0.711630
H    0.461378    2.827885   -1.750216
C    1.192866    2.490422    0.227760
C    0.055770    4.561846   -0.562041
C    2.548947    2.760759   -0.003349
C    0.843823    1.764823    1.370813
H   -0.251249    4.816804    0.460355
H    1.022462    5.038971   -0.760926
H   -0.684842    4.968510   -1.259099
C    3.525781    2.326621    0.888357
H    2.834480    3.334431   -0.887357
C    1.820253    1.320640    2.259746
H   -0.211374    1.569780    1.561961
C    3.164104    1.600746    2.022282
H    4.573594    2.553087    0.697812
H    1.530687    0.759321    3.147001
H    3.926562    1.258141    2.719517
66
25-singlet Gsolv= -4883.424715
Cu   -0.530648   -1.244695    0.552962
C    0.589439    1.154858    2.355053
C    1.617642    1.822568    3.039159
C    2.878548    1.269840    3.043540
C    3.110940    0.055795    2.367091
C    2.015264   -0.532920    1.702809
N    0.781080    0.018222    1.706197
H    3.701665    1.752500    3.566751
H   -0.423895    1.558043    2.342859
H    1.407507    2.754397    3.555496
H    4.594499   -4.058792    0.210611
C    3.623627   -3.568258    0.239639
C    2.537809   -4.104045   -0.415382
C    3.479834   -2.367342    0.961760
C    1.309092   -3.433633   -0.351241
H    2.614133   -5.031152   -0.974827
C    2.205053   -1.764274    0.978170
N    1.143612   -2.299723    0.320737
H    0.434337   -3.827287   -0.864661
O   -2.413989   -0.817930    0.795917
C    4.391907   -0.580409    2.327473
C    4.568227   -1.747208    1.654603
H    5.218745   -0.107377    2.852912
H    5.539890   -2.235538    1.624988
C   -3.406658   -1.243304    0.177230
H   -1.178089   -2.092880   -3.504783
C   -3.252066   -2.274413   -0.887416
H   -3.525235   -1.844083   -1.861188
H   -2.211321   -2.616976   -0.920171
H   -3.909891   -3.133769   -0.718299
C   -4.728291   -0.689068    0.492565
C   -5.896941   -1.193202   -0.096261
C   -4.817096    0.373003    1.407069
C   -7.130386   -0.648156    0.230594
H   -5.848873   -2.014565   -0.806988
C   -6.050365    0.917476    1.724829
H   -3.906342    0.759245    1.858683
C   -7.207576    0.404690    1.139101
H   -8.034747   -1.045689   -0.222050
H   -6.116455    1.739185    2.433223
H   -8.175985    0.828915    1.393406
Cu   -0.056601   -0.395894   -1.931823
C    3.067730    0.023426   -1.851236
C    4.212418    0.807687   -1.642731
C    4.056407    2.106574   -1.213388
C    2.762363    2.619724   -0.995161
C    1.674143    1.757186   -1.239349
N    1.839981    0.481378   -1.660056
H    4.918164    2.747730   -1.038585
H    3.154104   -1.011777   -2.181536
H    5.196543    0.383667   -1.817188
H   -1.386637    4.974614    0.022234
C   -1.198728    3.964337   -0.335831
C   -2.235128    3.090465   -0.575780
C    0.129087    3.547917   -0.556722
C   -1.939733    1.803310   -1.044403
H   -3.270128    3.376786   -0.415145
C    0.331341    2.232835   -1.022847
N   -0.700196    1.383621   -1.264271
H   -2.739714    1.093566   -1.247913
O   -0.353075   -2.075007   -2.998604
H    0.351408   -2.249614   -3.639898
C    2.522140    3.952221   -0.532625
C    1.256638    4.397348   -0.320217
H    3.379167    4.597654   -0.352853
H    1.072474    5.409090    0.034543
26
26-singlet Gsolv= -2287.647925
H   -4.475873   -0.861787    0.261238
Cu   -2.018134   -0.207135   -0.029043
C   -0.699565    2.631240   -0.002061
C    0.408660    3.490625   -0.005413
C    1.672389    2.945989   -0.001240
C    1.827162    1.545760    0.004296
C    0.654078    0.764262    0.003443
N   -0.584967    1.311568    0.003397
H    2.557485    3.579195   -0.003173
H   -1.710932    3.033260   -0.005286
H    0.254488    4.565043   -0.011581
H    3.062319   -3.172981    0.024556
C    2.093102   -2.678646    0.014689
C    0.925102   -3.406180    0.005249
C    2.036691   -1.271280    0.010821
C   -0.298954   -2.723963   -0.010997
H    0.933408   -4.491697    0.008417
C    0.761345   -0.671606    0.000543
N   -0.382637   -1.400122   -0.014027
H   -1.238099   -3.272544   -0.022743
O   -4.008598   -0.062734   -0.019862
H   -4.352829    0.655236    0.529771
C    3.106532    0.905850    0.009561
C    3.207321   -0.448750    0.015087
H    3.995831    1.532816    0.009820
H    4.178889   -0.937679    0.020653
40
27-singlet Gsolv= -2595.790011
Cu    0.039424    0.109272   -0.127213
C   -1.534879    2.715651    0.193729
C   -2.717409    3.464139    0.280547
C   -3.926355    2.807985    0.240140
C   -3.953860    1.405215    0.112266
C   -2.715335    0.738924    0.030842
N   -1.530385    1.395570    0.071828
H   -4.864789    3.354946    0.305766
H   -0.564029    3.205832    0.222898
H   -2.662252    4.543721    0.379380
H   -4.738923   -3.394501   -0.308068
C   -3.821465   -2.810238   -0.275216
C   -2.588888   -3.416473   -0.362818
C   -3.901771   -1.410104   -0.142599
C   -1.436260   -2.618630   -0.320591
H   -2.493717   -4.492779   -0.467363
C   -2.688865   -0.693747   -0.105861
N   -1.481574   -1.300284   -0.195790
H   -0.446891   -3.067704   -0.391255
O    1.962120    0.167194   -0.354945
C   -5.168122    0.648998    0.067679
C   -5.143211   -0.703970   -0.054124
H   -6.111385    1.186989    0.133707
H   -6.066023   -1.279187   -0.087206
C    2.820821   -0.322441    0.400205
C    2.411335   -1.114525    1.594689
H    2.641337   -0.557168    2.511786
H    1.331961   -1.304343    1.560317
H    2.947963   -2.067594    1.650787
C    4.241914   -0.095639    0.107841
C    5.247265   -0.564789    0.964976
C    4.596511    0.622558   -1.043834
C    6.581750   -0.319569    0.672882
H    4.990234   -1.117121    1.865675
C    5.930157    0.861304   -1.333689
H    3.812446    0.985364   -1.702910
C    6.923240    0.391288   -0.475013
H    7.357922   -0.682843    1.341343
H    6.200471    1.416566   -2.228198
H    7.969689    0.580757   -0.702515
57
2-singlet Gsolv= -3012.854620
Cu    0.148889   -0.183781   -0.221008
C   -1.581249    0.608650    2.194921
C   -2.758940    0.544499    2.954648
C   -3.739791   -0.352453    2.592898
C   -3.544904   -1.187021    1.474509
C   -2.333277   -1.045528    0.771427
N   -1.376044   -0.161717    1.137931
H   -4.664467   -0.430077    3.161130
H   -0.785653    1.306467    2.452727
H   -2.878917    1.196630    3.814130
H   -3.441120   -4.345644   -2.255581
C   -2.727061   -3.598701   -1.914757
C   -1.531859   -3.408937   -2.571180
C   -3.033894   -2.814805   -0.785088
C   -0.645626   -2.427929   -2.104617
H   -1.266380   -3.997517   -3.443653
C   -2.078730   -1.862746   -0.382859
N   -0.909607   -1.675917   -1.045097
H    0.301932   -2.247013   -2.607506
C   -4.501903   -2.156142    1.034960
C   -4.253981   -2.940825   -0.046875
H   -5.431272   -2.251825    1.592317
H   -4.979527   -3.680797   -0.377501
N    1.348098    1.309631   -0.379332
N    2.534738    1.332421    0.015202
C    0.805955    2.664838   -0.628283
C    3.002320   -0.019036    0.259118
O    2.240405   -0.953507    0.433695
O    1.491327    3.607114   -0.904052
O   -0.491977    2.548616   -0.506647
O    4.301293   -0.001401    0.273815
C    5.101784   -1.238295    0.510239
C   -1.412399    3.702944   -0.692942
C   -2.771624    3.061484   -0.505175
H   -3.554411    3.815601   -0.640960
H   -2.928284    2.262518   -1.240147
H   -2.872437    2.638048    0.501901
C   -1.250371    4.248018   -2.096627
H   -0.275219    4.719058   -2.245471
H   -1.383622    3.452163   -2.838625
H   -2.025248    5.003942   -2.268223
C   -1.125316    4.730164    0.381311
H   -1.875540    5.526709    0.319748
H   -1.193655    4.276814    1.377538
H   -0.137031    5.183197    0.259861
C    4.812316   -2.233997   -0.593829
H    5.508072   -3.075135   -0.496276
H    3.793312   -2.627126   -0.539402
H    4.972658   -1.776334   -1.577029
C    6.522573   -0.723165    0.426995
H    6.706680    0.040064    1.190968
H    7.219482   -1.552175    0.590470
H    6.724325   -0.289756   -0.558756
C    4.788568   -1.770497    1.893104
H    5.478766   -2.592853    2.113778
H    4.938100   -0.991611    2.649657
H    3.767471   -2.154320    1.967335
57
2-triplet Gsolv= -3012.845526
Cu  0.29873400   -0.19003300    0.00599700
C  -2.11608600    0.70808300    1.62845700
C  -3.42314300    0.54056900    2.10860400
C  -4.13016500   -0.59215500    1.76684600
C  -3.52079200   -1.58001300    0.96731700
C  -2.20247100   -1.33365700    0.54872100
N  -1.53147200   -0.19857000    0.86009300
H  -5.15054000   -0.73854400    2.11475600
H  -1.54078600    1.59995600    1.86737900
H  -3.86041200    1.31042600    2.73692500
H  -1.81702000   -5.38829000   -1.60915500
C  -1.36890800   -4.44226400   -1.31247300
C  -0.06666800   -4.14126300   -1.64898900
C  -2.13236100   -3.51834900   -0.57023200
C   0.48128200   -2.91398600   -1.25017500
H   0.54392700   -4.83703700   -2.21517100
C  -1.50228400   -2.31391600   -0.21847200
N  -0.22214200   -2.02992100   -0.55746300
H   1.50656400   -2.64235900   -1.49228500
C  -4.15087000   -2.80664000    0.58167300
C  -3.48575700   -3.73623600   -0.15669600
H  -5.17574600   -2.98080700    0.90114700
H  -3.96798100   -4.66874500   -0.44078500
N   0.93835000    1.64989800    0.08550100
N   2.24138400    1.81057200    0.21012000
C   0.21200800    2.84144700   -0.12775700
C   2.86364000    0.59414600    0.18760000
O   2.26429300   -0.49689700   -0.02603000
O   0.63311800    3.95517800    0.06785300
O  -0.99076700    2.49114100   -0.58220500
O   4.15110100    0.68968000    0.38323300
C   5.05728200   -0.48215900    0.39065600
C  -2.01193300    3.50180100   -0.90506600
C  -3.17776300    2.65567600   -1.37963000
H  -4.02402900    3.30204500   -1.63755000
H  -2.90313100    2.07708200   -2.26937600
H  -3.50374200    1.95908900   -0.59605700
C  -1.51070800    4.39816900   -2.02119600
H  -0.68153100    5.03075800   -1.69449000
H  -1.18493400    3.79772400   -2.87886600
H  -2.33047400    5.04567100   -2.35368800
C  -2.38097100    4.28002300    0.34370300
H  -3.20117100    4.96720700    0.10535400
H  -2.73106400    3.60479400    1.13469800
H  -1.53943300    4.86760400    0.72003000
C   5.02635700   -1.16321200   -0.96344600
H   5.82032600   -1.91824800   -0.99393200
H   4.07263900   -1.66330600   -1.15368200
H   5.21819500   -0.43965000   -1.76423200
C   6.40806600    0.15775500    0.63989700
H   6.41607800    0.69391400    1.59514100
H   7.18076400   -0.61786600    0.67126600
H   6.65851500    0.86398600   -0.15932600
C   4.67918600   -1.40662800    1.53095200
H   5.44655800   -2.18384300    1.62380500
H   4.64299500   -0.85393900    2.47700000
H   3.71572000   -1.89649100    1.36487500
99
28-singlet Gsolv= -5609.762503
Cu  0.86012600   -0.74384400   -0.034684007
C   0.90447400   -2.44016300    2.44978700
C   0.38102700   -3.41914900    3.30803700
C  -0.72570700   -4.14217900    2.91722300
C  -1.30679900   -3.90154800    1.65538800
C  -0.71323200   -2.90280200    0.86590200
N   0.35961900   -2.18394500    1.27422500
H  -1.14966300   -4.90423600    3.56771900
H   1.78375900   -1.85432900    2.71615700
H   0.85849700   -3.59320200    4.26701300
H  -3.64133300   -3.47899700   -2.64653400
C  -2.78667600   -2.96148200   -2.21579600
C  -2.13067100   -1.97468000   -2.92126800
C  -2.34160100   -3.31112900   -0.92404800
C  -1.03608400   -1.31816500   -2.33534900
H  -2.44696700   -1.69234400   -3.92085500
C  -1.23115700   -2.60922800   -0.42803700
N  -0.60736600   -1.63171200   -1.12360900
H  -0.50124700   -0.51655000   -2.84435600
C  -2.44261200   -4.60215100    1.13494500
C  -2.93921300   -4.31907900   -0.10092500
H  -2.89881400   -5.37337700    1.75104200
H  -3.79901800   -4.85978400   -0.48992600
O   0.65046600    0.79455200   -1.04294300
Cu -1.08677900    1.26932500   -0.18225600
N  -2.30827600    0.62240900    1.28570800
C  -2.01464600    0.27158800    2.53189100
C  -3.57446400    0.44541400    0.83120100
C  -2.96653800   -0.28081700    3.40138400
H  -0.98432400    0.43099000    2.84664400
C  -3.86785400    0.81871700   -0.52819900
C  -4.59509800   -0.09771900    1.63685400
C  -4.25545000   -0.46466800    2.95372300
H  -2.67547200   -0.55010500    4.41216600
C  -5.17289200    0.64115000   -1.03033200
N  -2.86156400    1.32283800   -1.28126000
C  -5.91038700   -0.26164800    1.09798500
H  -5.02045800   -0.88764400    3.60193500
C  -5.40719500    1.01914800   -2.36768700
C  -6.18883200    0.09484400   -0.18334900
C  -3.10958600    1.67036800   -2.53443600
H  -6.68145000   -0.67783300    1.742899009
C  -4.37719400    1.53585600   -3.12104000
H  -6.40404100    0.89933100   -2.78750800
H  -7.18935200   -0.02724400   -0.59258300
H  -2.26889400    2.07323400   -3.10009100
H  -4.52805900    1.83889100   -4.15256900
N   2.44668900   -0.23804500    0.92270600
N   3.54244700   -0.15991500    0.15101400
C   2.26621200    0.79908200    1.85195300
C   3.72965700   -1.17449800   -0.78812200
O   2.86831400   -2.01356100   -0.98261600
O   1.16595100    0.99052000    2.33958700
O   3.39307500    1.43399200    2.10736300
O   4.88685800   -1.00945100   -1.38236200
C   5.30996700   -1.87993700   -2.51614600
C   3.51262500    2.42774600    3.21304000
C   4.98392000    2.78138300    3.17182000
H   5.20394000    3.51451500    3.95518900
H   5.60371600    1.89483100    3.34556500
H   5.25623600    3.22002700    2.20539700
C   3.14699400    1.75936900    4.52187500
H   2.08539300    1.50260400    4.56990300
H   3.74651100    0.85413600    4.67451400
H   3.36788500    2.45097900    5.34274900
C   2.64803900    3.63072000    2.90037000
H   2.86279000    4.41837200    3.63190100
H   2.88037500    4.02786300    1.90450700
H   1.58202900    3.39307300    2.95987200
C   4.33144700   -1.71600600   -3.66108800
H   4.70860200   -2.27304800   -4.52644900
H   3.33864300   -2.10326200   -3.41457200
H   4.24752100   -0.66176900   -3.95173900
C   6.66675700   -1.31177900   -2.87300900
H   7.35844700   -1.38320200   -2.02634100
H   7.08837400   -1.87744500   -3.71065700
H   6.58547200   -0.26112900   -3.17336400
C   5.42470100   -3.31052300   -2.03261200
H   5.87102700   -3.91482500   -2.83067000
H   6.08181300   -3.37126300   -1.15736600
H   4.45130100   -3.73984300   -1.78129500
H   4.12251800    0.67929400    0.14442400
C   1.51211200    1.90838000   -1.28751100
H   2.22886200    2.02704100   -0.45570500
C   2.27483700    1.68464000   -2.57217700
H   2.89654900    2.55053000   -2.82556600
H   2.93267400    0.81229800   -2.47590100
H   1.58787800    1.48794600   -3.40392400
C   0.58117500    3.10295600   -1.26506700
C   0.07436200    3.69164200   -2.42443000
C   0.10628100    3.53429500   -0.01539600
C  -0.88320300    4.69995100   -2.33529000
H   0.43020800    3.37396000   -3.40237800
C  -0.86087400    4.53351800    0.06973100
H   0.52095100    3.09374900    0.89402500
C  -1.35898400    5.11531600   -1.09398600
H  -1.26334500    5.16229300   -3.24347500
H  -1.21219900    4.86546300    1.04395900
H  -2.10836400    5.90080500   -1.03303300
99
28-triplet Gsolv= -5609.788912
Cu     0.83861500   -0.63599500   -0.14061100
C      0.93415000   -2.19993000    2.46023800
C      0.42900600   -3.12629200    3.38266600
C     -0.66409600   -3.89131100    3.03918600
C     -1.24974900   -3.73787000    1.76699500
C     -0.67048400   -2.78838700    0.90654600
N      0.39816700   -2.03100500    1.25966400
H     -1.08032900   -4.61552300    3.73631400
H      1.79245600   -1.57895600    2.70760700
H      0.90551800   -3.22614700    4.35261200
H     -3.70926700   -3.58124100   -2.47145800
C     -2.84255000   -3.03561400   -2.10407100
C     -2.22523400   -2.08160600   -2.88418400
C     -2.34519800   -3.31355600   -0.81402500
C     -1.11841600   -1.38650500   -2.37259700
H     -2.58464800   -1.85152900   -3.88257400
C     -1.22359300   -2.57704400   -0.39446000
N     -0.63923500   -1.63045900   -1.16321700
H     -0.61723300   -0.60116100   -2.93704000
C     -2.38701300   -4.48225200    1.31578100
C     -2.91310800   -4.27905700    0.07743000
H     -2.82109900   -5.21558100    1.99143300
H     -3.77758600   -4.84742400   -0.25818800
O      0.51815200    0.88037800   -1.25920500
Cu    -1.17382400    1.15250500   -0.27543600
N     -2.22151800    0.67711800    1.37654900
C     -1.76030200    0.46984500    2.60474400
C     -3.51915400    0.39394400    1.10429800
C     -2.56183600   -0.04584400    3.63326800
H     -0.71309300    0.71731400    2.77497200
C     -3.99521600    0.61556600   -0.23686800
C     -4.40037800   -0.11512600    2.07958200
C     -3.88155400   -0.33810100    3.36991000
H     -2.13275500   -0.20199000    4.61851100
C     -5.33815900    0.32402500   -0.55137900
N     -3.11680600    1.08616900   -1.15251600
C     -5.75901500   -0.39462700    1.72797500
H     -4.53520500   -0.73660500    4.14352100
C     -5.75409600    0.54865700   -1.87871500
C     -6.21057200   -0.18116100    0.46440900
C     -3.53686500    1.29105700   -2.39095400
H     -6.42091400   -0.78095600    2.50020400
C     -4.85466300    1.03460100   -2.80029100
H     -6.78469900    0.33674800   -2.15679500
H     -7.24417700   -0.39197200    0.19785300
H     -2.79929700    1.67654000   -3.09515200
H     -5.14550700    1.22255200   -3.82938600
N      2.54189700    0.07432700    0.72221600
N      3.70408800   -0.28844100    0.22982400
C      2.53344300    1.08347700    1.71406300
C      3.72674600   -1.25733300   -0.80068100
O      2.69533200   -1.74702200   -1.21494000
O      1.48786700    1.32873900    2.27666300
O      3.71480500    1.63246100    1.87072300
O      4.96371500   -1.46142900   -1.14838300
C      5.32529100   -2.37721000   -2.28165000
C      3.94360000    2.76576700    2.82395900
C      5.41551200    3.05680700    2.63155500
H      5.70876300    3.88464500    3.28574800
H      6.02552500    2.18370400    2.88900200
H      5.62763200    3.34552500    1.59611400
C      3.65257100    2.29005800    4.23051500
H      2.59101800    2.07675500    4.38184900
H      4.24023900    1.39551700    4.46722800
H      3.94546000    3.07930200    4.93203700
C      3.08639000    3.93873600    2.39799600
H      3.36040200    4.80897700    3.00547100
H      3.26987300    4.19362700    1.34718500
H      2.02018400    3.74525800    2.54705500
C      4.73884300   -1.81112600   -3.55645800
H      5.08394200   -2.42085400   -4.39908700
H      3.64489900   -1.82866700   -3.55164200
H      5.08467400   -0.78390400   -3.72027100
C      6.83578400   -2.30191600   -2.28444500
H      7.25024600   -2.67042900   -1.33966600
H      7.22455100   -2.92414800   -3.09748500
H      7.17734300   -1.27354700   -2.44483400
C      4.84041000   -3.77505900   -1.96401100
H      5.24455100   -4.46174000   -2.71643200
H      5.20739300   -4.09907400   -0.98334500
H      3.75022700   -3.85061900   -1.98555200
H      4.56618100    0.14009800    0.57328200
C      1.26417200    2.08723200   -1.35330500
H      1.78567800    2.29360500   -0.39847600
C      2.29904300    1.97302400   -2.45289800
H      2.84113400    2.91578800   -2.58834300
H      3.03153500    1.19365700   -2.20802800
H      1.83372500    1.69812900   -3.40671400
C      0.24879700    3.19318800   -1.54784000
C     -0.39345200    3.37274800   -2.77734200
C     -0.15026600    3.97171500   -0.45640200
C     -1.40546100    4.31712900   -2.91295300
H     -0.10327900    2.76488400   -3.63381200
C     -1.16965800    4.91264600   -0.58923600
H      0.34996300    3.84058400    0.50410000
C     -1.79898400    5.08585300   -1.81834900
H     -1.89217700    4.45491600   -3.87638700
H     -1.46450500    5.51641300    0.26612200
H     -2.58952300    5.82484600   -1.92671700
99
29-singlet Gsolv= -5609.852244
Cu   0.65414800   -0.69700400   -0.65609500
C    0.06434900   -3.51692400    0.43015900
C   -0.74354000   -4.64177700    0.65061900
C   -1.99457900   -4.68042600    0.07704700
C   -2.42532100   -3.60783400   -0.72895700
C   -1.54123900   -2.52058200   -0.89106100
N   -0.32497500   -2.48174900   -0.29795100
H   -2.65465600   -5.53302500    0.22513500
H    1.06441700   -3.45260500    0.85881100
H   -0.37382500   -5.45951900    1.26239200
H   -4.45061000   -0.34064500   -3.73414800
C   -3.49136900   -0.35360000   -3.22040500
C   -2.57733900    0.66014600   -3.39504100
C   -3.17474000   -1.43643500   -2.37562600
C   -1.36375900    0.60781800   -2.69272500
H   -2.78246400    1.50102100   -4.05097500
C   -1.92281500   -1.41160800   -1.72709500
N   -1.04846700   -0.38303400   -1.86871700
H   -0.63074300    1.40848400   -2.78162300
C   -3.70185600   -3.58423800   -1.37457800
C   -4.06217800   -2.53914300   -2.16486200
H   -4.37098700   -4.42912200   -1.22571100
H   -5.02767600   -2.52505500   -2.66629800
O    0.51232500    2.21871500   -0.79549500
Cu  -0.88969400    1.32698200    0.31606000
N   -2.01046600    0.08480900    1.42259500
C   -1.63794200   -0.91883700    2.20864400
C   -3.33403000    0.24644700    1.15230800
C   -2.54687100   -1.83737200    2.75155300
H   -0.57413400   -0.99728100    2.42535300
C   -3.74194100    1.36077600    0.33206400
C   -4.31592800   -0.63671400    1.64754500
C   -3.88493100   -1.70373800    2.46079400
H   -2.17816900   -2.64049900    3.38360100
C   -5.10845600    1.54293300    0.03445100
N   -2.78406900    2.19597700   -0.12976400
C   -5.69228300   -0.43149000    1.31267800
H   -4.61976700   -2.40317200    2.85465100
C   -5.45388200    2.65262600   -0.76259700
C   -6.07446900    0.61566200    0.53663600
C   -3.13590700    3.23088400   -0.87461600
H   -6.42459600   -1.13526900    1.70264700
C   -4.46977700    3.50265300   -1.21457300
H   -6.50012600    2.82429500   -1.00841000
H   -7.12128000    0.77375400    0.28583100
H   -2.32758400    3.87474900   -1.22397100
H   -4.70716900    4.36898100   -1.82441500
N    2.15043900    0.20013700    0.72080600
N    3.33280900    0.30340700    0.00792800
C    2.14366400   -0.54024500    1.93973800
C    3.42462700   -0.27928300   -1.23214200
O    2.45716700   -0.76565700   -1.80938600
O    1.42721200   -0.16589700    2.84255200
O    2.93192200   -1.58527200    1.88177500
O    4.65634900   -0.19004300   -1.67535000
C    5.05794400   -0.70900400   -3.00893700
C    3.23942800   -2.38431500    3.10634300
C    4.12150100   -3.48569200    2.55862300
H    4.44997300   -4.13233100    3.37936600
H    3.57795000   -4.10180200    1.83248300
H    5.00969200   -3.07043600    2.06975500
C    1.97513000   -2.95164500    3.72244400
H    1.35164400   -2.17799200    4.17643100
H    1.38192100   -3.50662700    2.98557400
H    2.26788000   -3.65942400    4.50673600
C    3.99693300   -1.49289900    4.06878700
H    4.31509400   -2.08845900    4.93179800
H    4.89459500   -1.08176600    3.59295600
H    3.37503800   -0.67189100    4.43905800
C    4.32273800    0.05871300   -4.08842800
H    4.70911600   -0.24964200   -5.06668300
H    3.24704300   -0.13759600   -4.07129900
H    4.49736100    1.13655000   -3.98432400
C    6.54143300   -0.40512600   -3.03728200
H    7.06377600   -0.93130600   -2.23039800
H    6.96317700   -0.73402000   -3.99307800
H    6.72273500    0.67034000   -2.93127100
C    4.81050000   -2.20258700   -3.06728400
H    5.26668000   -2.59894100   -3.98180400
H    5.28146700   -2.70344600   -2.21298900
H    3.74491000   -2.44520600   -3.08403700
H    4.17996500    0.55142500    0.50871200
C    1.41987300    3.06235200   -0.69302200
H    1.74828900    1.11482800    0.92528000
C    2.32728700    3.26871300   -1.85807300
H    3.33852500    2.92453300   -1.60220200
H    1.96565000    2.69176000   -2.71290000
H    2.40690200    4.32855300   -2.12313600
C    1.63065100    3.81249300    0.55355700
C    2.83444600    4.49456000    0.78397100
C    0.62442700    3.84210900    1.53233100
C    3.03460500    5.16950800    1.98001800
H    3.62103600    4.48729700    0.03319500
C    0.82371300    4.52807100    2.72049300
H   -0.33185800    3.34889700    1.34689500
C    2.03123800    5.18740900    2.94621000
H    3.97297200    5.68758800    2.15930800
H    0.03712500    4.55615000    3.47001500
H    2.18885600    5.72277300    3.87937800
76
3-singlet Gsolv= -3398.542588
Cu   -0.697719    0.011934   -0.721498
C   -2.338021   -1.567381   -2.783345
C   -3.529682   -2.117222   -3.278540
C   -4.717650   -1.800857   -2.659232
C   -4.715907   -0.930840   -1.551197
C   -3.471270   -0.424334   -1.130125
N   -2.307908   -0.749179   -1.741697
H   -5.660953   -2.213064   -3.011722
H   -1.381298   -1.801965   -3.246972
H   -3.498180   -2.784117   -4.134559
H   -5.381094    1.955917    2.332508
C   -4.484233    1.664600    1.789067
C   -3.242794    2.122657    2.169883
C   -4.598347    0.803257    0.680670
C   -2.117016    1.709947    1.442349
H   -3.121939    2.789396    3.018052
C   -3.410008    0.455681    0.007266
N   -2.192917    0.901542    0.396676
H   -1.118631    2.052109    1.718870
C   -5.904011   -0.563234   -0.842592
C   -5.847966    0.272749    0.227211
H   -6.853525   -0.969301   -1.184427
H   -6.751488    0.552137    0.765128
N    1.218688    0.107571   -0.949243
N    1.912113   -0.887542   -1.189440
C    1.917758    1.416577   -0.734252
C    3.357505   -0.843562   -1.375077
O    3.796708   -0.725368   -2.489331
O    3.114886    1.503217   -0.737473
O    0.992433    2.321918   -0.602605
O    3.924779   -1.205144   -0.253248
C    5.389935   -1.427705   -0.161241
C    1.342978    3.755319   -0.375074
C   -0.012797    4.426892   -0.364938
H    0.114589    5.499967   -0.185106
H   -0.524121    4.294735   -1.325166
H   -0.647621    4.018349    0.430251
C    2.190904    4.257366   -1.525377
H    3.191823    3.819299   -1.528404
H    1.703252    4.048548   -2.484713
H    2.294392    5.344262   -1.430466
C    2.029591    3.870087    0.969083
H    2.241817    4.927098    1.166764
H    1.377506    3.502294    1.770782
H    2.975635    3.321978    0.995862
C    6.113533   -0.152864   -0.542315
H    7.182035   -0.276262   -0.330334
H    5.996957    0.080311   -1.604276
H    5.740022    0.691121    0.048052
C    5.575186   -1.743857    1.307796
H    4.987157   -2.623389    1.596416
H    6.631421   -1.953867    1.510120
H    5.267397   -0.892759    1.926703
C    5.765516   -2.607450   -1.034004
H    6.823586   -2.845574   -0.874242
H    5.174787   -3.491401   -0.766052
H    5.620383   -2.389025   -2.095621
H    2.099042   -1.585886    1.367046
C    1.510903   -1.074738    2.142529
C    0.080118   -1.558364    2.054671
C   -0.866982   -1.175431    3.009114
C   -0.328936   -2.374320    0.995190
C   -2.189057   -1.597409    2.908929
H   -0.572331   -0.541501    3.846699
C   -1.650694   -2.808876    0.899102
H    0.401987   -2.683372    0.246921
C   -2.584814   -2.416848    1.853290
H   -2.913596   -1.288311    3.659865
H   -1.949882   -3.451373    0.072456
H   -3.619059   -2.748148    1.775826
C    2.150150   -1.333729    3.492534
H    1.616140   -0.808018    4.295167
H    2.144190   -2.403410    3.731135
H    3.187211   -0.981455    3.491674
O    1.609604    0.313098    1.803975
H    1.055781    0.803389    2.426331   
76
4-singlet Gsolv= -3398.610841
Cu    0.173173   -0.133987    0.597767
C   -0.432371    1.658049   -1.895362
C   -0.120015    2.635605   -2.853172
C    1.151647    3.162096   -2.874880
C    2.105931    2.715504   -1.939422
C    1.692941    1.737545   -1.010841
N    0.443088    1.222860   -1.004312
H    1.434082    3.919478   -3.603627
H   -1.428725    1.218502   -1.841713
H   -0.878330    2.961338   -3.558849
H    5.839753    1.657742    1.019547
C    4.815132    1.292275    0.988443
C    4.360294    0.371786    1.905502
C    3.939647    1.778431   -0.002139
C    3.028838   -0.064403    1.822635
H    5.007206   -0.017789    2.686068
C    2.622674    1.272134   -0.010864
N    2.187554    0.362746    0.893787
H    2.639237   -0.791169    2.535459
C    3.447634    3.211025   -1.898363
C    4.330478    2.756110   -0.971182
H    3.743776    3.960180   -2.629921
H    5.351992    3.129783   -0.941217
N   -0.254822   -2.356327    1.014975
N   -1.608143   -2.598241    0.868588
C    0.586342   -2.975488    0.061239
C   -2.315224   -1.753563    0.037422
O   -1.907343   -0.657760   -0.312463
O    0.180548   -3.321078   -1.022750
O    1.807843   -3.054623    0.562546
O   -3.483012   -2.297209   -0.251712
C   -4.412874   -1.657309   -1.205749
C    2.947385   -3.461279   -0.288720
C    4.115158   -3.436834    0.676481
H    5.030149   -3.732274    0.151389
H    4.264928   -2.431920    1.089317
H    3.951417   -4.136935    1.503712
C    3.125661   -2.433795   -1.389095
H    2.270428   -2.416336   -2.071798
H    3.260122   -1.432512   -0.958734
H    4.022110   -2.678371   -1.970704
C    2.727961   -4.865252   -0.819013
H    3.650303   -5.207739   -1.302664
H    2.503081   -5.554757    0.003374
H    1.917605   -4.906014   -1.550258
C   -3.745535   -1.556005   -2.563530
H   -4.484775   -1.221098   -3.300337
H   -2.915671   -0.843561   -2.562267
H   -3.370717   -2.536226   -2.880414
C   -5.567587   -2.638244   -1.245339
H   -6.015898   -2.753746   -0.252044
H   -6.338142   -2.271389   -1.932170
H   -5.232453   -3.621174   -1.594753
C   -4.873239   -0.312260   -0.675417
H   -5.656915    0.076994   -1.336266
H   -5.309679   -0.422868    0.325748
H   -4.060045    0.420056   -0.640303
H   -1.892100   -3.574142    0.852610
C   -1.982666    0.898485    2.326529
C   -2.014928    2.209135    1.638092
C   -0.815545    2.911561    1.466394
C   -3.205834    2.747907    1.138242
C   -0.806489    4.131059    0.805058
H    0.103776    2.490008    1.869260
C   -3.191621    3.960329    0.457772
H   -4.146121    2.216054    1.270754
C   -1.994166    4.652017    0.292642
H    0.126762    4.676836    0.683824
H   -4.117314    4.369873    0.061161
H   -1.987020    5.604844   -0.231807
C   -3.253409    0.320515    2.860453
H   -3.804849    1.046660    3.467558
H   -3.907409    0.039270    2.023072
H   -3.031941   -0.572803    3.448637
O   -0.922004    0.280810    2.454004
H    0.060062   -2.400364    1.981956
76
4-triplet Gsolv= -3398.549299
Cu    0.043177    0.093499   -0.365195
C   -0.540130   -1.539473    2.107009
C   -0.193903   -2.493099    3.050753
C    1.068685   -3.108813    2.984140
C    1.944925   -2.769363    1.959952
C    1.516722   -1.794514    1.018750
N    0.287533   -1.178612    1.117030
H    1.362443   -3.853877    3.720974
H   -1.511602   -1.045249    2.125541
H   -0.899986   -2.747785    3.834963
H    5.302464   -2.053116   -1.567713
C    4.318290   -1.626917   -1.385676
C    3.755071   -0.694778   -2.286202
C    3.590449   -2.015809   -0.266086
C    2.506865   -0.164508   -2.033074
H    4.290965   -0.388784   -3.179734
C    2.310377   -1.436178   -0.068180
N    1.788638   -0.497320   -0.940356
H    2.050422    0.557515   -2.709409
C    3.249112   -3.339312    1.762697
C    4.029795   -2.979088    0.708876
H    3.599982   -4.078772    2.480646
H    5.013280   -3.426712    0.574463
N    0.083820    2.293228   -0.980734
N   -1.228605    2.701270   -0.815244
C    1.011864    2.843301   -0.037329
C   -2.018999    1.933134   -0.011941
O   -1.687851    0.788572    0.336723
O    0.648454    3.200170    1.055521
O    2.212047    2.807400   -0.566979
O   -3.135609    2.528138    0.289999
C   -4.142305    1.926154    1.217421
C    3.425717    2.986103    0.278177
C    4.549535    2.835199   -0.724801
H    5.512175    2.928027   -0.210250
H    4.509202    1.852198   -1.210391
H    4.494822    3.613595   -1.494550
C    3.457699    1.875356    1.307906
H    2.615467    1.933966    2.005291
H    3.449975    0.894503    0.815235
H    4.383503    1.955869    1.889055
C    3.422871    4.371752    0.890978
H    4.392882    4.544945    1.371395
H    3.291018    5.135969    0.115973
H    2.639865    4.487482    1.644176
C   -3.505097    1.734496    2.577503
H   -4.283913    1.440109    3.290031
H   -2.737647    0.955195    2.571519
H   -3.059426    2.671293    2.930870
C   -5.211773    2.996214    1.258725
H   -5.630668    3.169892    0.261239
H   -6.021856    2.674114    1.921612
H   -4.807221    3.939655    1.640861
C   -4.679884    0.642320    0.621190
H   -5.512100    0.292390    1.242996
H   -5.072487    0.822096   -0.387561
H   -3.925984   -0.151262    0.586061
H   -1.424304    3.697995   -0.862900
C   -2.072829   -0.646915   -2.370216
C   -2.244827   -1.927776   -1.659447
C   -1.112021   -2.699792   -1.365986
C   -3.506435   -2.360093   -1.229972
C   -1.237760   -3.878398   -0.644004
H   -0.137374   -2.374521   -1.726154
C   -3.624701   -3.526633   -0.485537
H   -4.394866   -1.774306   -1.458435
C   -2.491810   -4.284173   -0.192232
H   -0.357283   -4.479328   -0.427950
H   -4.602193   -3.850810   -0.137624
H   -2.589466   -5.202200    0.382566
C   -3.228481   -0.027386   -3.084217
H   -3.860407   -0.763091   -3.589528
H   -3.851590    0.490048   -2.338457
H   -2.865380    0.719018   -3.794515
O   -0.986955   -0.052142   -2.343245
H    0.382624    2.309351   -1.955728
25
5-triplet Gsolv= -2361.512511
Cu    1.809949   -0.002681   -0.013604
C    0.385960   -2.672634   -0.058857
C   -0.780308   -3.449218   -0.029308
C   -2.005793   -2.822209    0.011322
C   -2.073406   -1.414339    0.016285
C   -0.854032   -0.715784   -0.020878
N    0.346787   -1.347011   -0.055277
H   -2.927720   -3.399120    0.039993
H    1.369232   -3.136786   -0.083620
H   -0.699374   -4.531192   -0.034956
H   -2.920821    3.404534    0.045867
C   -2.000172    2.825723    0.014537
C   -0.773503    3.450259   -0.027340
C   -2.070542    1.417965    0.017440
C    0.391092    2.671442   -0.061547
H   -0.690485    4.532096   -0.030803
C   -0.852523    0.717090   -0.021780
N    0.349554    1.345852   -0.059833
H    1.375060    3.133954   -0.089437
O    3.686723   -0.640967    0.092134
C   -3.299546   -0.676880    0.059746
C   -3.298095    0.682939    0.060865
H   -4.233457   -1.233065    0.094183
H   -4.230848    1.240997    0.096454
O    3.685864    0.639508    0.082828
42
6-singlet Gsolv= -2596.961780
Cu    0.784040   -0.079003   -1.072955
C   -0.628756    2.675765   -0.669642
C   -1.725951    3.475783   -0.317691
C   -2.901554    2.864765    0.054683
C   -2.978322    1.458443    0.079277
C   -1.822513    0.740206   -0.288459
N   -0.673466    1.352219   -0.658899
H   -3.776559    3.449567    0.331724
H    0.315636    3.128497   -0.969019
H   -1.634311    4.557093   -0.346308
H   -3.912126   -3.320714    0.381909
C   -3.014414   -2.775328    0.097155
C   -1.864200   -3.439322   -0.263734
C   -3.034331   -1.367253    0.100077
C   -0.735963   -2.690981   -0.627074
H   -1.815886   -4.523731   -0.274712
C   -1.851407   -0.700276   -0.277759
N   -0.727052   -1.365312   -0.638729
H    0.188746   -3.186905   -0.917536
C   -4.163404    0.750472    0.455245
C   -4.190447   -0.607534    0.465426
H   -5.042200    1.329275    0.731918
H   -5.091186   -1.147098    0.750294
H    2.990961   -0.215914   -2.564351
C    3.599521   -0.427384   -0.667733
H    3.689280   -1.511197   -0.833294
C    2.872580   -0.200762    0.629777
C    2.396242   -1.288123    1.366855
C    2.597199    1.098839    1.072759
C    1.649625   -1.084349    2.523811
H    2.609843   -2.300243    1.022505
C    1.845708    1.301807    2.225186
H    2.959352    1.954219    0.502759
C    1.369226    0.211045    2.950208
H    1.285962   -1.937472    3.091897
H    1.630880    2.314612    2.558738
H    0.785527    0.372521    3.853572
C    4.954818    0.229176   -0.769942
H    4.881760    1.313697   -0.632949
H    5.624888   -0.171464   -0.001640
H    5.409791    0.034256   -1.748190
O    2.715522    0.111724   -1.696098
67
7-singlet Gsolv= -4958.440201
Cu    2.339442    0.574881    0.489936
C    4.734139    2.374284    0.287635
C    6.104574    2.577984    0.073214
C    6.915379    1.498252   -0.201507
C    6.362161    0.202466   -0.258129
C    4.982007    0.090530   -0.027902
N    4.194073    1.164296    0.236234
H    7.980993    1.632327   -0.374700
H    4.067105    3.204454    0.506307
H    6.504764    3.585140    0.125028
H    4.967676   -4.487266   -0.550697
C    4.419726   -3.569837   -0.346300
C    3.063547   -3.598326   -0.102983
C    5.110373   -2.340993   -0.331200
C    2.385052   -2.400376    0.158655
H    2.510175   -4.531552   -0.107863
C    4.352720   -1.190288   -0.061258
N    3.016469   -1.234370    0.176916
H    1.315174   -2.388022    0.357434
O    1.031798    1.882234    0.781669
C    7.115962   -0.983521   -0.532813
C    6.515596   -2.204206   -0.567360
H    8.183906   -0.882941   -0.712342
H    7.091333   -3.102944   -0.775748
O    0.464470    0.636396    0.745473
Cu   -1.269939    0.447718   -0.235019
C   -2.681615   -0.387493   -2.835812
C   -3.642624   -1.120573   -3.547540
C   -4.438213   -2.016730   -2.868879
C   -4.272703   -2.186121   -1.479689
C   -3.279852   -1.410797   -0.851694
N   -2.508042   -0.527150   -1.529919
H   -5.196353   -2.598327   -3.389346
H   -2.039402    0.334197   -3.338975
H   -3.746295   -0.970453   -4.617528
H   -4.197199   -3.195141    3.301603
C   -3.606536   -2.513608    2.692803
C   -2.624194   -1.730329    3.256341
C   -3.854646   -2.435158    1.308056
C   -1.887314   -0.863913    2.436210
H   -2.411024   -1.769125    4.319934
C   -3.066713   -1.538260    0.562207
N   -2.104774   -0.770472    1.132222
H   -1.107308   -0.226740    2.847970
C   -5.056450   -3.092576   -0.697178
C   -4.855982   -3.211414    0.642067
H   -5.818828   -3.681813   -1.202123
H   -5.453443   -3.898253    1.237365
H    0.043010    2.447247   -0.694182
C   -1.747376    3.265397   -1.107816
H   -1.214020    4.171484   -0.786638
C   -2.722102    2.870937   -0.024074
C   -2.283469    2.904382    1.306129
C   -4.014670    2.414391   -0.294923
C   -3.111111    2.480854    2.340034
H   -1.283407    3.278226    1.529833
C   -4.844955    1.991138    0.740759
H   -4.386047    2.391088   -1.317597
C   -4.394979    2.018766    2.057693
H   -2.759033    2.522932    3.368441
H   -5.851437    1.645317    0.515599
H   -5.047592    1.692589    2.864486
C   -2.333659    3.486609   -2.477308
H   -2.796666    2.571040   -2.864685
H   -3.095923    4.272546   -2.450630
H   -1.547464    3.791308   -3.174465
O   -0.741872    2.209166   -1.227377
67
7-triplet Gsolv= -4958.466737
Cu   -1.992248    0.669133   -1.232036
C   -4.436861    2.265996   -0.396512
C   -5.689406    2.381698    0.222664
C   -6.253749    1.272890    0.813330
C   -5.568039    0.041377    0.788355
C   -4.318733    0.018623    0.145035
N   -3.774368    1.118281   -0.432062
H   -7.224931    1.331967    1.300177
H   -3.964607    3.121661   -0.874119
H   -6.195438    3.341551    0.225403
H   -3.679538   -4.465330    1.004248
C   -3.312580   -3.540403    0.564685
C   -2.102095   -3.501973   -0.092695
C   -4.093072   -2.371572    0.664078
C   -1.665579   -2.293357   -0.650924
H   -1.486235   -4.389954   -0.191737
C   -3.572075   -1.202283    0.081239
N   -2.378091   -1.177376   -0.562518
H   -0.723728   -2.229143   -1.193580
O   -0.959340    2.200378   -1.728541
C   -6.076369   -1.162825    1.371500
C   -5.366725   -2.321453    1.314233
H   -7.045603   -1.126636    1.863270
H   -5.754292   -3.235231    1.758633
O   -0.151011    1.068481   -1.900935
Cu    0.965173    0.652069   -0.335213
C    1.719787    0.126766    2.569329
C    2.411420   -0.578249    3.564162
C    3.148123   -1.689516    3.215382
C    3.182699   -2.111041    1.871062
C    2.450058   -1.347633    0.945981
N    1.746131   -0.244491    1.297519
H    3.702912   -2.248983    3.965715
H    1.140357    1.017184    2.806470
H    2.361630   -0.235803    4.592660
H    3.670490   -3.993392   -2.628371
C    3.123053   -3.133631   -2.247542
C    2.396156   -2.327224   -3.097348
C    3.167390   -2.840693   -0.869245
C    1.705777   -1.224165   -2.575567
H    2.352258   -2.526966   -4.163097
C    2.441113   -1.719127   -0.434344
N    1.723727   -0.941981   -1.280209
H    1.126177   -0.557429   -3.212263
C    3.913632   -3.251293    1.406613
C    3.906856   -3.601723    0.092005
H    4.477674   -3.830654    2.133911
H    4.467586   -4.466200   -0.255810
H   -0.302526    2.616282   -0.223770
C    1.347252    3.447547    0.591757
H    1.078234    4.185286   -0.177945
C    2.684326    2.851894    0.231106
C    2.947573    2.595255   -1.121492
C    3.630412    2.481661    1.187826
C    4.121949    1.954272   -1.507376
H    2.229829    2.921782   -1.876403
C    4.804774    1.840344    0.802960
H    3.455453    2.691281    2.241119
C    5.048781    1.568187   -0.541639
H    4.317947    1.769237   -2.561163
H    5.536411    1.557446    1.556508
H    5.970512    1.073006   -0.837934
C    1.236007    4.072389    1.957823
H    1.402563    3.337049    2.753692
H    1.969952    4.877487    2.071329
H    0.237147    4.497865    2.094903
O    0.341852    2.376927    0.494557
67
8-singlet Gsolv= -4958.422997
Cu    1.901681   -0.802842   -0.633406
C    4.756647   -1.592731   -0.335400
C    6.116631   -1.279416   -0.189066
C    6.511702    0.039365   -0.125453
C    5.549797    1.064688   -0.240688
C    4.216269    0.662011   -0.404350
N    3.839151   -0.641215   -0.424101
H    7.560138    0.300482    0.000855
H    4.400002   -2.618215   -0.380939
H    6.838429   -2.086956   -0.121598
H    2.603112    4.960584   -0.739702
C    2.417385    3.888926   -0.749840
C    1.145659    3.394010   -0.947516
C    3.493750    2.997386   -0.566294
C    0.938693    2.006934   -0.967813
H    0.300089    4.056384   -1.102312
C    3.190841    1.627162   -0.584839
N    1.933913    1.155245   -0.786788
H   -0.059842    1.593102   -1.144942
O   -0.190168   -1.969623   -1.814921
C    5.841413    2.466399   -0.215977
C    4.855154    3.393288   -0.366148
H    6.875558    2.773406   -0.078412
H    5.083644    4.456168   -0.345108
O    0.058101   -0.856683   -1.000501
Cu   -1.497180   -0.090722   -0.196627
C   -2.494512    2.453371    1.139806
C   -3.507435    3.330186    1.547971
C   -4.814588    3.031391    1.234787
C   -5.108681    1.857827    0.513986
C   -4.026275    1.033754    0.145688
N   -2.741036    1.340594    0.460739
H   -5.627572    3.687894    1.537732
H   -1.452356    2.658374    1.382080
H   -3.249710    4.226173    2.103788
H   -6.799774   -2.012494   -1.934794
C   -5.791599   -1.720067   -1.648231
C   -4.706394   -2.499822   -1.977569
C   -5.600835   -0.521807   -0.930817
C   -3.425641   -2.081308   -1.586577
H   -4.823005   -3.426111   -2.531132
C   -4.279215   -0.180264   -0.584109
N   -3.221832   -0.961389   -0.912911
H   -2.538439   -2.663372   -1.832149
C   -6.440049    1.480994    0.150505
C   -6.676899    0.338245   -0.545152
H   -7.258039    2.134066    0.446013
H   -7.689429    0.053003   -0.821876
H    0.320295   -2.659937   -1.313264
C    1.570379   -3.121659    0.925477
H    0.978265   -4.043606    0.768920
C    0.679207   -2.156436    1.683566
C   -0.700019   -2.368991    1.726243
C    1.205405   -0.999226    2.268223
C   -1.542984   -1.449094    2.347530
H   -1.116953   -3.263850    1.262282
C    0.364443   -0.070019    2.879359
H    2.282105   -0.824121    2.261926
C   -1.009846   -0.294802    2.922880
H   -2.615328   -1.634178    2.385851
H    0.786572    0.820050    3.341457
H   -1.666367    0.420179    3.413585
C    2.830503   -3.504317    1.673340
H    3.470137   -2.638704    1.881071
H    2.574989   -3.967496    2.633261
H    3.408241   -4.229042    1.088474
O    1.839554   -2.644560   -0.385805
67
8-triplet Gsolv= -4958.440336
Cu    1.721185   -1.097569   -0.950884
C    4.436480   -1.610988    0.270627
C    5.627117   -1.183414    0.877610
C    5.884796    0.165488    0.984737
C    4.965519    1.097175    0.459843
C    3.807223    0.578183   -0.141809
N    3.551514   -0.750184   -0.210771
H    6.794982    0.524266    1.460385
H    4.187947   -2.665696    0.176299
H    6.325140   -1.922092    1.258038
H    2.292323    4.737791   -1.421665
C    2.151821    3.659138   -1.408926
C    1.088699    3.074940   -2.063399
C    3.089113    2.848248   -0.737891
C    0.945271    1.681660   -2.027524
H    0.368065    3.670291   -2.614932
C    2.857973    1.459771   -0.747314
N    1.786079    0.895878   -1.361274
H    0.134553    1.193519   -2.569946
O   -0.519430   -2.566314   -1.940627
C    5.156329    2.515248    0.493012
C    4.254712    3.356755   -0.081608
H    6.049419    2.903392    0.977362
H    4.410993    4.432738   -0.069412
O   -0.113154   -1.227944   -1.870872
Cu   -1.117601   -0.143812   -0.729776
C   -1.343729    2.448117    0.754029
C   -2.082228    3.418999    1.442412
C   -3.449023    3.273939    1.553461
C   -4.087899    2.165246    0.962550
C   -3.269552    1.243569    0.287157
N   -1.923386    1.388707    0.203827
H   -4.045589    4.010404    2.087674
H   -0.262370    2.529113    0.646525
H   -1.569174    4.268480    1.881027
H   -6.811414   -1.452055   -0.911853
C   -5.741186   -1.257520   -0.926178
C   -4.876010   -2.121164   -1.560443
C   -5.238522   -0.106226   -0.284767
C   -3.499767   -1.846188   -1.555047
H   -5.236059   -3.013073   -2.062921
C   -3.849859    0.096923   -0.337849
N   -3.012635   -0.769073   -0.960067
H   -2.774339   -2.507376   -2.025790
C   -5.500030    1.935701    1.007778
C   -6.052088    0.846321    0.408009
H   -6.122284    2.657571    1.531340
H   -7.125555    0.676034    0.442654
H    0.207260   -2.977595   -1.358202
C    0.953739   -3.209707    0.855807
H    0.201443   -4.006186    0.697735
C    0.215122   -2.064097    1.528709
C   -1.166040   -2.144835    1.728627
C    0.897423   -0.947712    2.037938
C   -1.844903   -1.160921    2.447609
H   -1.706258   -3.011747    1.346673
C    0.220162    0.040514    2.748267
H    1.980397   -0.883437    1.928832
C   -1.152657   -0.071075    2.965380
H   -2.915465   -1.258012    2.618557
H    0.770479    0.884052    3.160968
H   -1.679986    0.690200    3.537356
C    2.031725   -3.781317    1.760193
H    2.788174   -3.028279    2.014760
H    1.598671   -4.150482    2.697424
H    2.531269   -4.617250    1.257926
O    1.471841   -2.886546   -0.420463
26
9-doublet Gsolv= -2362.113123
Cu   -1.786333   -0.126913   -0.032281
C    -0.503704    2.619442    0.008756
C     0.616677    3.462653    0.009996
C     1.878066    2.908605    0.009089
C     2.027808    1.506752    0.008615
C     0.849946    0.740664    0.007932
N    -0.383796    1.300475    0.007921
H     2.765162    3.538776    0.007841
H    -1.514562    3.021557    0.007170
H     0.472034    4.538058    0.009946
H     3.131859   -3.263494    0.004792
C     2.182654   -2.732143    0.003510
C     0.988869   -3.419562   -0.000972
C     2.178750   -1.322677    0.005372
C    -0.215640   -2.703454   -0.006239
H     0.962360   -4.504374   -0.002811
C     0.925030   -0.687924    0.004149
N    -0.244214   -1.377303   -0.003056
H    -1.174459   -3.216078   -0.014716
O    -3.435526    0.702842   -0.051610
C     3.292651    0.836971    0.006632
C     3.365035   -0.521488    0.005929
H     4.195943    1.442796    0.005159
H     4.327256   -1.028084    0.004231
O    -3.855540   -0.661157   -0.000736
H    -4.154187   -0.771399    0.922657
26
9-quartet Gsolv= -2362.017906
Cu   -1.775827   -0.101379   -0.032150
C   -0.484183    2.651722    0.006930
C    0.632024    3.486510    0.006608
C    1.901684    2.940915    0.006880
C    2.060741    1.523305    0.008339
C    0.859633    0.755853    0.007165
N   -0.346736    1.305166    0.007605
H    2.786510    3.572829    0.004848
H   -1.499814    3.036705    0.005304
H    0.488238    4.562361    0.005036
H    3.068056   -3.366837    0.012608
C    2.135837   -2.807650    0.006804
C    0.914079   -3.456377   -0.002815
C    2.178096   -1.381364    0.007467
C   -0.265240   -2.719265   -0.012605
H    0.861984   -4.540852   -0.004088
C    0.916430   -0.713960    0.001576
N   -0.240143   -1.358433   -0.009508
H   -1.246354   -3.184479   -0.023542
O   -3.429588    0.721543   -0.038759
C    3.280803    0.859779    0.008979
C    3.338226   -0.618346    0.011105
H    4.210075    1.423175    0.007434
H    4.309042   -1.107151    0.014142
O   -3.826974   -0.650764   -0.002875
H   -4.126894   -0.775877    0.918406
36
DBADH2 Gsolv= -802.822208
N    0.664435    1.600311    0.167566
N   -0.664119    1.600086   -0.165745
C   -1.458694    0.563799    0.295011
C    1.459452    0.565505   -0.294957
O   -2.612926    0.589987   -0.373272
O    2.614283    0.591628    0.372455
O   -1.133195   -0.183496    1.191195
O    1.134212   -0.180982   -1.192010
C   -3.686337   -0.357208   -0.058510
C   -4.776250    0.035274   -1.037773
H   -5.651028   -0.610423   -0.900596
H   -5.084756    1.075190   -0.879596
H   -4.426040   -0.070628   -2.071090
C   -3.218019   -1.776489   -0.322325
H   -4.068184   -2.462213   -0.223477
H   -2.826096   -1.864904   -1.342663
H   -2.440025   -2.081749    0.381764
C   -4.154593   -0.155197    1.370935
H   -5.039803   -0.776509    1.552761
H   -3.380421   -0.433632    2.090619
H   -4.435311    0.892004    1.536743
C    3.685988   -0.357481    0.058387
C    3.215562   -1.775638    0.324268
H    2.827647   -1.863349    1.346202
H    2.434074   -2.079155   -0.376730
H    4.063769   -2.463221    0.221691
C    4.153583   -0.158058   -1.371720
H    4.431893    0.889429   -1.539824
H    5.040208   -0.777705   -1.552339
H    3.379850   -0.439559   -2.090720
C    4.777227    0.034487    1.036421
H    5.089322    1.072855    0.875045
H    4.426512   -0.066904    2.070023
H    5.649779   -0.614660    0.901437
H    0.897262    2.009936    1.064196
H   -0.897374    2.011352   -1.061562
34
DBAD Gsolv= -801.567903
N   -0.360209   -0.217782   -0.488434
N    0.350112    0.202573    0.436062
C    1.177535    1.318450    0.038928
C   -1.189656   -1.331997   -0.093125
O    2.470938    1.115689   -0.030136
O   -2.478741   -1.116506    0.011905
O    0.661954    2.399677   -0.093844
O   -0.682519   -2.420670    0.006224
C    3.182784   -0.189606    0.009554
C    2.805896   -1.007000   -1.209867
H    3.475719   -1.872453   -1.273087
H    1.781433   -1.389815   -1.163223
H    2.926769   -0.415367   -2.124426
C    4.631380    0.251523   -0.065017
H    5.284246   -0.627986   -0.063874
H    4.816766    0.821519   -0.982046
H    4.890788    0.878348    0.795451
C    2.910841   -0.913784    1.313496
H    3.622690   -1.742631    1.404278
H    3.059745   -0.242639    2.167300
H    1.901683   -1.333988    1.363839
C   -3.175568    0.197641    0.022863
C   -2.898668    0.973696   -1.250197
H   -1.891318    1.400186   -1.279473
H   -3.041861    0.337111   -2.131023
H   -3.613233    1.802986   -1.310809
C   -4.629205   -0.228833    0.082480
H   -4.818222   -0.840050    0.971760
H   -5.270927    0.657741    0.126501
H   -4.899918   -0.810021   -0.806114
C   -2.785167    0.958205    1.274225
H   -2.926593    0.335829    2.165045
H   -1.749919    1.313497    1.246378
H   -3.431254    1.838917    1.366900
4
H2O2 Gsolv= -151.472405
O    0.000000    0.713531   -0.062645
O   -0.000000   -0.713531   -0.062645
H    0.766976    0.900222    0.501160
H   -0.766976   -0.900222    0.501160
3
H2O Gsolv= -76.386785
H    0.756857   -0.475109    0.000000
O    0.000000    0.118777    0.000000
H   -0.756857   -0.475109    0.000000
2
O2 Gsolv= -150.263203 
O   0.00000000    0.00000000    0.60304300
O   0.00000000    0.00000000   -0.60304300
19
PhMeCHOH Gsolv= -385.698865
C    1.654124   -0.284287   -0.295570
H    1.850781   -1.084673   -1.033239
C    0.155651   -0.118308   -0.176402
C   -0.687749   -1.212400   -0.375267
C   -0.400674    1.110246    0.181292
C   -2.063900   -1.084135   -0.217548
H   -0.256599   -2.173207   -0.659410
C   -1.777904    1.242416    0.335010
H    0.258645    1.963140    0.333673
C   -2.612935    0.146131    0.136871
H   -2.710974   -1.944057   -0.378527
H   -2.201270    2.206266    0.610900
H   -3.689359    0.250341    0.255410
C    2.261924   -0.691847    1.032348
H    2.062144    0.081330    1.784799
H    1.832309   -1.636431    1.383557
H    3.346661   -0.812081    0.935515
O    2.303694    0.911605   -0.681045
H    1.906889    1.209634   -1.508728
17
PhMeCO Gsolv= -384.526137
C    1.692845    0.200398   -0.000251
C    0.207494    0.055638    0.000051
C   -0.425955   -1.191371   -0.000488
C   -0.571586    1.217766    0.000340
C   -1.814170   -1.272621   -0.000530
H    0.161284   -2.107135   -0.001054
C   -1.956466    1.137285    0.000616
H   -0.063008    2.178977    0.000533
C   -2.579624   -0.109840    0.000106
H   -2.300115   -2.245528   -0.001090
H   -2.554813    2.045571    0.001053
H   -3.665558   -0.174912    0.000126
C    2.532991   -1.046060    0.001082
H    2.320198   -1.661754    0.883253
H    2.321503   -1.661849   -0.881509
H    3.588732   -0.766344    0.001576
O    2.209825    1.305725   -0.001054
61
TS13,14-triplet Gsolv= -3164.313945
Cu   -0.277597   -0.165401   -0.689486
C    -0.582687   -0.288098    2.339898
C    -1.322518   -0.530014    3.505610
C    -2.588228   -1.062286    3.399545
C    -3.116210   -1.364731    2.128180
C    -2.303372   -1.086606    1.014604
N    -1.064027   -0.550523    1.133977
H    -3.186682   -1.260465    4.286373
H     0.422861    0.126208    2.391443
H    -0.886428   -0.295139    4.471155
H    -5.431175   -2.661009   -1.980856
C    -4.453259   -2.218381   -1.803001
C    -3.608871   -1.921961   -2.849025
C    -4.048418   -1.946819   -0.480698
C    -2.358529   -1.347992   -2.579651
H    -3.891741   -2.119637   -3.877827
C    -2.775424   -1.376564   -0.305084
N    -1.953626   -1.084427   -1.344551
H    -1.675438   -1.096341   -3.387652
C    -4.411205   -1.936885    1.921036
C    -4.857887   -2.218180    0.667877
H    -5.026813   -2.146886    2.792731
H    -5.840807   -2.657145    0.512464
N     2.265518    0.377462    0.621357
N     1.269746    0.909221   -0.177236
C     3.249889   -0.319266   -0.043458
C     0.803111    2.118994    0.305628
O     1.277394    2.739142    1.239130
O     3.143935   -0.621548   -1.222296
O     4.235461   -0.610588    0.788429
O    -0.272217    2.451495   -0.425478
C    -1.225100    3.481696    0.014035
C     5.413982   -1.379638    0.341530
C     6.257059   -1.449019    1.599014
H     7.177610   -2.006676    1.394444
H     6.530090   -0.444182    1.940851
H     5.715527   -1.958027    2.404488
C     6.138946   -0.618376   -0.751392
H     5.554413   -0.573595   -1.673860
H     6.366907    0.402212   -0.421592
H     7.087546   -1.123578   -0.967734
C     4.981900   -2.765537   -0.095865
H     5.873850   -3.370013   -0.298440
H     4.412736   -3.259680    0.700690
H     4.374828   -2.734221   -1.004414
C    -0.564967    4.844961   -0.038777
H    -1.315909    5.618415    0.161018
H     0.232587    4.933277    0.703673
H    -0.145493    5.027629   -1.035021
C    -2.327151    3.362466   -1.020274
H    -2.749045    2.347916   -1.015094
H    -3.130227    4.073514   -0.796981
H    -1.943198    3.575402   -2.024513
C    -1.749426    3.136121    1.395666
H    -2.537693    3.847834    1.667262
H    -2.188904    2.128682    1.399937
H    -0.964690    3.188696    2.156067
H     1.813062    0.747395   -1.955312
O     0.215868    0.223261   -2.699150
H     2.510648    0.919162    1.449388
O     1.394413    0.733416   -2.883737
45
TS17,18-doublet Gsolv= -2747.809021
O     1.806214   -1.164284    3.129512
O     2.160107   -1.191732    1.741729
Cu    0.715009    0.005178    0.876771
C    -0.781110   -2.579028    0.588542
C    -1.934880   -3.323325    0.304787
C    -3.101920   -2.665222   -0.017623
C    -3.122224   -1.256489   -0.063015
C    -1.919020   -0.595275    0.231154
N    -0.779233   -1.254623    0.552433
H    -4.011769   -3.219543   -0.238479
H     0.158620   -3.063111    0.846451
H    -1.892082   -4.406805    0.346121
H    -3.741290    3.601172   -0.329548
C    -2.877459    2.982125   -0.096026
C    -1.661511    3.553211    0.212370
C    -3.010470    1.578500   -0.104904
C    -0.566983    2.726449    0.506580
H    -1.534033    4.630659    0.232339
C    -1.861810    0.832167    0.204833
N    -0.671220    1.406830    0.495130
H     0.410201    3.136115    0.756377
C    -4.279862   -0.476464   -0.381873
C    -4.226711    0.883277   -0.400849
H    -5.206626   -0.999431   -0.606589
H    -5.110710    1.469885   -0.640539
H     2.053001   -2.063601    3.398634
C     2.904417    1.352078   -0.197613
H     2.582845    2.369708   -0.479276
C     2.355204    0.399140   -1.243979
C     1.349202    0.828073   -2.116841
C     2.752757   -0.943665   -1.288850
C     0.741353   -0.059938   -3.000183
H     1.042276    1.873830   -2.096397
C     2.143957   -1.834032   -2.168246
H     3.544077   -1.299926   -0.630240
C     1.133066   -1.396023   -3.021421
H    -0.034425    0.293159   -3.676098
H     2.466721   -2.872490   -2.193574
H     0.662160   -2.092477   -3.711408
C     4.413525    1.336925   -0.071576
H     4.777805    0.348029    0.234787
H     4.887912    1.597834   -1.024457
H     4.731836    2.060732    0.685958
O     2.325680    1.049598    1.072933
H     2.598226   -0.182901    1.561643
50
TS21,22-singlet Gsolv= -4573.955700
O    -0.860721    3.665916    0.135082
O     0.858668    3.666327   -0.132765
H    -1.087816    4.364970   -0.510553
H     1.085559    4.364575    0.513811
Cu   -1.450242    1.973314   -0.464433
C    -4.080013    0.848133    0.549397
C    -4.949221   -0.216829    0.825225
C    -4.619158   -1.481706    0.392722
C    -3.422114   -1.684782   -0.322809
C    -2.614401   -0.556988   -0.559507
N    -2.946702    0.684153   -0.120796
H    -5.269846   -2.329907    0.594964
H    -4.310550    1.857733    0.881642
H    -5.865899   -0.028044    1.374895
H     0.584344   -3.034949   -2.778833
C     0.242990   -2.066834   -2.418163
C     0.988559   -0.928105   -2.630393
C    -0.983693   -1.980734   -1.728439
C     0.511065    0.298027   -2.144907
H     1.934333   -0.960771   -3.163415
C    -1.379426   -0.707269   -1.276102
N    -0.632308    0.403921   -1.481449
H     1.076585    1.216864   -2.297993
C    -2.995731   -2.966849   -0.795734
C    -1.823032   -3.110283   -1.468997
H    -3.635665   -3.824576   -0.600638
H    -1.501108   -4.084922   -1.828956
Cu    1.448743    1.972957    0.464977
C    -0.512148    0.294799    2.143758
C    -0.988631   -0.931916    2.628765
C    -0.242001   -2.069904    2.416304
C     0.984709   -1.982463    1.726768
C     1.379500   -0.708429    1.275173
N     0.631280    0.401988    1.480644
H    -0.582530   -3.038446    2.776590
H    -1.078596    1.213045    2.296905
H    -1.934473   -0.965595    3.161600
H     5.272406   -2.326737   -0.594476
C     4.620954   -1.479173   -0.392028
C     4.950442   -0.213704   -0.823233
C     3.423553   -1.683686    0.322478
C     4.080278    0.850398   -0.547140
H     5.867385   -0.023811   -1.372077
C     2.614821   -0.556684    0.559486
N     2.946606    0.685047    0.122112
H     4.310338    1.860435   -0.878383
C     1.825014   -3.111200    1.466884
C     2.997861   -2.966420    0.794174
H     1.503722   -4.086296    1.826161
H     3.638524   -3.823533    0.598785
44
TS30,31-doublet Gsolv= -2672.722404
Cu   -0.760192   -0.780951   -0.987110
C    1.244205   -2.800402    0.016006
C    2.498019   -3.155631    0.534665
C    3.469012   -2.188508    0.681652
C    3.191597   -0.856079    0.313396
C    1.909186   -0.594125   -0.194898
N    0.967658   -1.555913   -0.342588
H    4.449454   -2.439360    1.081188
H    0.448980   -3.531850   -0.111004
H    2.684479   -4.187631    0.813769
H    2.730950    3.903092   -0.772010
C    2.045931    3.061682   -0.852622
C    0.771101    3.233234   -1.347275
C    2.473910    1.780373   -0.451460
C   -0.087584    2.128156   -1.434569
H    0.418843    4.207400   -1.670642
C    1.546686    0.733375   -0.579188
N    0.292299    0.917567   -1.054334
H   -1.101724    2.225600   -1.816905
O   -1.891427   -2.383686   -1.124483
H   -1.739089   -2.860800   -1.951007
C    4.121904    0.226042    0.432315
C    3.777721    1.490245    0.064548
H    5.113220    0.012619    0.825586
H    4.488924    2.308011    0.156804
C   -3.322332    0.451371   -0.317707
H   -3.562799    1.464953   -0.676053
C   -2.436339    0.597667    0.901407
C   -1.967445    1.855527    1.283505
C   -2.006190   -0.527151    1.618441
C   -1.068686    1.992001    2.337922
H   -2.307073    2.737027    0.739482
C   -1.102581   -0.393951    2.669823
H   -2.373167   -1.518163    1.349753
C   -0.628060    0.865703    3.028542
H   -0.711305    2.979951    2.620702
H   -0.776166   -1.276828    3.215747
H    0.075460    0.969703    3.851447
C   -4.616360   -0.286967   -0.039846
H   -4.424032   -1.308203    0.312294
H   -5.201094    0.231690    0.727950
H   -5.219705   -0.349321   -0.951888
O   -2.615382   -0.206422   -1.377583
H   -2.595983   -1.406412   -1.311966
66
TS24,25-singnlet Gsolv= -4883.320878
Cu    1.574176   -1.119277   -0.570445
C    3.177872   -1.840104    1.835602
C    4.275680   -1.687147    2.695919
C    5.204287   -0.702051    2.437218
C    5.044901    0.137303    1.314872
C    3.918464   -0.091053    0.508259
N    3.015324   -1.062365    0.780482
H    6.064519   -0.563577    3.088644
H    2.413703   -2.601888    1.991314
H    4.377242   -2.347598    3.550872
H    4.946450    3.319778   -2.411175
C    4.281421    2.508952   -2.121741
C    3.154578    2.221039   -2.860564
C    4.578260    1.744285   -0.976078
C    2.319729    1.169246   -2.460085
H    2.900822    2.791848   -3.748000
C    3.682579    0.711231   -0.649188
N    2.574333    0.434391   -1.384128
H    1.423831    0.926850   -3.026951
O    0.751291   -2.600433    0.405322
C    5.946669    1.189852    0.956769
C    5.721005    1.961675   -0.141071
H    6.818200    1.359198    1.585121
H    6.407161    2.761678   -0.408653
C   -0.295269   -3.219262   -0.108040
H   -0.391144   -2.647359   -1.204163
C   -0.043343   -4.669670   -0.502084
H   -0.836528   -5.081195   -1.131056
H    0.904595   -4.740245   -1.043909
H    0.030367   -5.279414    0.406819
C   -1.635440   -2.827233    0.438556
C   -2.810954   -3.383738   -0.089096
C   -1.734045   -1.850097    1.440497
C   -4.051517   -3.001480    0.404655
H   -2.754552   -4.122204   -0.886532
C   -2.977337   -1.474800    1.933958
H   -0.823217   -1.413928    1.846378
C   -4.139054   -2.047341    1.417504
H   -4.955329   -3.447483   -0.003923
H   -3.042248   -0.733898    2.728525
H   -5.111709   -1.748316    1.801643
Cu   -1.187721   -0.063086   -1.142903
C    0.130621    2.142015    0.645017
C    0.067734    3.198406    1.564332
C   -1.165323    3.692664    1.924878
C   -2.331031    3.134509    1.365078
C   -2.166939    2.076041    0.448759
N   -0.947956    1.595082    0.103018
H   -1.255042    4.510082    2.637685
H    1.093280    1.730770    0.337881
H    0.983659    3.608657    1.977800
H   -6.721336    1.641234   -0.157177
C   -5.716407    1.301312   -0.399482
C   -5.510736    0.265889   -1.281979
C   -4.610680    1.935500    0.201922
C   -4.196962   -0.140409   -1.557847
H   -6.340851   -0.241834   -1.762905
C   -3.328466    1.465931   -0.142348
N   -3.138938    0.439342   -1.007912
H   -4.002117   -0.960701   -2.245869
O    0.119207   -1.388557   -1.794731
H    0.263024   -1.298087   -2.753671
C   -3.646826    3.591046    1.692034
C   -4.742483    3.014848    1.132161
H   -3.745415    4.408978    2.402523
H   -5.743792    3.359804    1.380595
66
TS24,25-triplet Gsolv= -4883.326512
Cu    1.246691    0.235385   -1.222378
C     0.185244   -2.032472    0.669885
C     0.367703   -2.995321    1.671889
C     1.650059   -3.326846    2.047258
C     2.743055   -2.700337    1.418000
C     2.457570   -1.745115    0.420429
N     1.191882   -1.420630    0.062460
H     1.834808   -4.066671    2.823649
H    -0.819508   -1.747143    0.354959
H    -0.495747   -3.461999    2.135694
H     6.936751   -0.876043   -0.285327
C     5.899170   -0.665635   -0.536704
C     5.577891    0.276100   -1.488013
C     4.872470   -1.367632    0.123966
C     4.226965    0.521684   -1.768890
H     6.346734    0.832210   -2.015211
C     3.544252   -1.062720   -0.234018
N     3.240124   -0.123442   -1.161098
H     3.939299    1.270981   -2.504135
C     4.103242   -2.986338    1.758592
C     5.127015   -2.347654    1.134712
H     4.295033   -3.727650    2.531284
H     6.161739   -2.562795    1.392709
H    -0.215503    1.658134   -2.805186
O    -0.095159    1.527191   -1.852742
Cu   -1.739952    1.295693   -0.712670
N    -3.206571    0.920049    0.588650
C    -3.649796    1.676306    1.583259
C    -3.798511   -0.272970    0.341083
C    -4.715707    1.267371    2.397436
H    -3.145756    2.628698    1.734145
C    -3.290049   -1.033184   -0.755100
C    -4.865451   -0.766484    1.108988
C    -5.319736    0.050653    2.164780
H    -5.049089    1.916825    3.200260
C    -3.838932   -2.292327   -1.050853
N    -2.266685   -0.491248   -1.462485
C    -5.416613   -2.046993    0.782292
H    -6.146462   -0.288090    2.785382
C    -3.273047   -2.996532   -2.132374
C    -4.921222   -2.780743   -0.251361
C    -1.753891   -1.171651   -2.479528
H    -6.242702   -2.420353    1.382809
C    -2.232663   -2.437391   -2.843256
H    -3.665370   -3.976040   -2.396707
H    -5.341367   -3.754205   -0.493429
H    -0.934374   -0.705460   -3.023613
H    -1.779525   -2.955829   -3.681882
O    -1.382582    3.059879   -0.067642
C    -0.097766    3.423440   -0.127346
H     0.189195    2.752844   -1.186275
C     0.873601    2.680657    0.736805
C     0.116213    4.901815   -0.319757
C     2.257518    2.866589    0.576590
C     0.418229    1.758588    1.693966
H    -0.139709    5.431818    0.607395
H     1.153589    5.146620   -0.565776
H    -0.534672    5.272975   -1.116689
C     3.156064    2.186297    1.387008
H     2.628720    3.545777   -0.189650
C     1.322731    1.076972    2.498593
H    -0.653470    1.620056    1.835057
C     2.692767    1.289387    2.349527
H     4.224699    2.348700    1.263060
H     0.958327    0.382976    3.253408
H     3.399367    0.757646    2.983735
99
TS28,29-singlet Gsolv= -5609.773569
Cu     0.56766800   -0.63144100   -0.23118700
C      0.83342300   -2.02554900    2.47438000
C      0.36952000   -2.86961600    3.49294500
C     -0.80427800   -3.56478100    3.30456100
C     -1.50932100   -3.42721800    2.09310400
C     -0.96709800   -2.55876600    1.12625200
N      0.18276100   -1.86670500    1.32973700
H     -1.19336000   -4.22661000    4.07565700
H      1.76245300   -1.46983100    2.59843800
H      0.94034000   -2.96281500    4.41141000
H     -4.35299500   -3.42418700   -1.88506400
C     -3.43179600   -2.89613500   -1.64708300
C     -2.84343700   -2.04920500   -2.56032900
C     -2.82954400   -3.09307200   -0.38750000
C     -1.66029300   -1.38036600   -2.20830700
H     -3.27967400   -1.88602900   -3.54122500
C     -1.63801300   -2.38976500   -0.12931600
N     -1.08419100   -1.54178800   -1.02781900
H     -1.17028000   -0.68696300   -2.89118900
C     -2.72842500   -4.12092000    1.80928300
C     -3.36281300   -3.96100900    0.61736700
H     -3.13062500   -4.78596800    2.57027800
H     -4.28517800   -4.49543100    0.40064300
O      0.33609200    0.91756400   -1.67826900
Cu    -1.21835400    1.38531600   -0.60195000
N     -2.20133000    1.06507300    1.13287500
C     -1.70665700    0.89501900    2.35294400
C     -3.51836000    0.82030100    0.91830700
C     -2.48909300    0.45218000    3.42936100
H     -0.64823000    1.11736900    2.47762400
C     -4.03904100    1.02626600   -0.40766800
C     -4.37911400    0.36917900    1.93916200
C     -3.82247300    0.17952700    3.21970800
H     -2.03274300    0.32819200    4.40679600
C     -5.40325300    0.78219100   -0.66481000
N     -3.18022700    1.43990900   -1.36792300
C     -5.75769500    0.12369600    1.64335900
H     -4.45845100   -0.17107000    4.03026600
C     -5.86108300    1.00007000   -1.97941100
C     -6.25127400    0.32566600    0.39347000
C     -3.63811500    1.63985300   -2.59436500
H     -6.40220600   -0.22302400    2.44834800
C     -4.98097200    1.43480500   -2.94474900
H     -6.90897300    0.82392600   -2.21450000
H     -7.30077500    0.14414900    0.17178100
H     -2.91353200    1.97263500   -3.33735200
H     -5.30437300    1.61667800   -3.96506400
N      2.34612900    0.20440500    0.09819500
N      3.39819200   -0.62677400   -0.03742500
C      2.44643200    1.11325200    1.21245900
C      3.28341700   -1.67101400   -0.95237900
O      2.21634600   -1.94515900   -1.47358200
O      1.45598000    1.71036900    1.56802900
O      3.66950700    1.19218600    1.67965800
O      4.45029100   -2.25149100   -1.09492600
C      4.63744900   -3.40698900   -2.01621800
C      4.01806100    2.07338100    2.84011800
C      5.49794300    1.81110800    3.01349000
H      5.87636700    2.41371700    3.84594800
H      5.68897600    0.75614800    3.23999600
H      6.05491800    2.08513900    2.11064000
C      3.23388500    1.61751600    4.05222500
H      2.16097100    1.79887400    3.94369600
H      3.40825700    0.55248700    4.24794400
H      3.58575900    2.17795500    4.92575600
C      3.75450900    3.51451700    2.46086300
H      4.11811200    4.15938300    3.26904200
H      4.30322500    3.77816500    1.54909100
H      2.69012100    3.71738100    2.31388600
C      4.31524500   -2.97001300   -3.43078600
H      4.60210100   -3.77243900   -4.11994300
H      3.24941300   -2.76792300   -3.56770100
H      4.88897500   -2.07489300   -3.69883400
C      6.11303200   -3.70732600   -1.86073000
H      6.35230400   -3.97160300   -0.82470800
H      6.38249900   -4.55224400   -2.50344700
H      6.72116500   -2.84408800   -2.15281000
C      3.78882500   -4.56921100   -1.54317500
H      4.03767600   -5.45240000   -2.14287700
H      4.00529300   -4.80385700   -0.49426300
H      2.71934800   -4.37160400   -1.65547600
H      4.27846300   -0.42222500    0.43137700
C      1.40865000    1.69707100   -1.86931000
H      2.17810100    1.26734500   -1.04208200
C      2.13709500    1.40363100   -3.17428100
H      3.09226500    1.93592200   -3.22748700
H      2.31879500    0.32692400   -3.26926700
H      1.51848900    1.72717900   -4.02134000
C      1.27945000    3.14867200   -1.50946000
C      2.42427300    3.86840600   -1.14681200
C      0.04805800    3.81192900   -1.54520700
C      2.33965900    5.21459700   -0.81662100
H      3.38672900    3.35540200   -1.11311700
C     -0.03796100    5.16007600   -1.21011900
H     -0.84669300    3.28912200   -1.88885900
C      1.10565400    5.86262800   -0.84177600
H      3.23610700    5.76157900   -0.53325100
H     -0.99918300    5.66683500   -1.25410900
H      1.03803100    6.91628500   -0.58213100
99
TS28,29-triplet Gsolv= -5609.771001
Cu  0.62350700   -0.62517800   -0.42711100
C   1.15622300   -1.73554200    2.37996100
C   0.79721800   -2.48430300    3.50938100
C  -0.36387200   -3.22632900    3.48663900
C  -1.16501300   -3.23073000    2.32747600
C  -0.72376100   -2.44917300    1.24546300
N   0.41146200   -1.70933700    1.28431000
H  -0.66711100   -3.81442500    4.35031000
H   2.07566200   -1.15185900    2.37342100
H   1.44125700   -2.46977100    4.38304300
H  -4.25541600   -3.67317000   -1.45456700
C  -3.33835300   -3.10399400   -1.31694000
C  -2.82970800   -2.32761000   -2.33636700
C  -2.66042300   -3.16959100   -0.08222700
C  -1.65181100   -1.59604000   -2.12374900
H  -3.32678300   -2.26403900   -3.29930400
C  -1.48047400   -2.41586300    0.03602200
N  -1.00541100   -1.63865100   -0.96671100
H  -1.22595700   -0.95939400   -2.89639000
C  -2.38047500   -3.97575200    2.19355600
C  -3.09643300   -3.94900400    1.03663500
H  -2.71277400   -4.57338000    3.03935500
H  -4.01403000   -4.52434400    0.93705100
O   0.27836900    0.87029800   -1.77198600
Cu -1.26984300    1.30864900   -0.65466300
N  -2.28123800    1.05167600    1.04593900
C  -1.79891300    0.98248300    2.28149800
C  -3.58734600    0.75114500    0.83002100
C  -2.58501500    0.59261600    3.37535800
H  -0.74700300    1.23949900    2.40014400
C  -4.09752300    0.85013500   -0.51361500
C  -4.44631600    0.33726700    1.86818200
C  -3.90428200    0.25896300    3.16632900
H  -2.14299400    0.55698600    4.36637700
C  -5.44964800    0.54115900   -0.76758800
N  -3.24132500    1.22621600   -1.49076100
C  -5.81098200    0.02085000    1.57424500
H  -4.54135100   -0.05521200    3.99087300
C  -5.89863800    0.65658700   -2.09844200
C  -6.29458800    0.12201700    0.30835700
C  -3.69035600    1.32733500   -2.73183500
H  -6.45258600   -0.29620800    2.39356500
C  -5.02175600    1.05516500   -3.08211700
H  -6.93751400    0.43060100   -2.33110300
H  -7.33385400   -0.11179200    0.08705800
H  -2.96702000    1.63331500   -3.48799700
H  -5.33922400    1.15808600   -4.11530700
N   2.32568900    0.35473000    0.11476400
N   3.46222400   -0.37847000   -0.16457300
C   2.32830200    1.12742200    1.29118200
C   3.33473900   -1.45822900   -0.99625700
O   2.23464700   -1.85411300   -1.38630600
O   1.32088200    1.72735700    1.61073900
O   3.50200200    1.11993500    1.89520400
O   4.51206400   -1.96293800   -1.27809500
C   4.67470800   -3.13586100   -2.17677000
C   3.75123500    1.94010500    3.11249800
C   5.21555900    1.67375500    3.39080300
H   5.51998600    2.21684400    4.29188800
H   5.39738900    0.60561800    3.55486200
H   5.84088100    2.01389900    2.55764000
C   2.87957200    1.42929000    4.24177200
H   1.81501100    1.57395000    4.03594400
H   3.07471600    0.36651000    4.43228400
H   3.12665900    1.98147200    5.15596600
C   3.51619300    3.40234300    2.79205200
H   3.86825700    4.00823700    3.63473900
H   4.08748600    3.69902300    1.90368700
H   2.45938200    3.62486400    2.62582500
C   4.13728700   -2.79518700   -3.55182500
H   4.40164200   -3.60434800   -4.24227200
H   3.04920400   -2.68645800   -3.55422700
H   4.59532600   -1.87151100   -3.92565800
C   6.17892400   -3.30867600   -2.20882700
H   6.57220000   -3.49856400   -1.20401200
H   6.43511100   -4.16143700   -2.84663700
H   6.66704200   -2.41565700   -2.61448600
C   4.00152000   -4.34224100   -1.55579900
H   4.25113000   -5.22997500   -2.14833200
H   4.36827500   -4.50507500   -0.53547400
H   2.91319000   -4.24061800   -1.53573300
H   4.37160600    0.03107200    0.02392500
C   1.36157600    1.68156100   -1.90800200
H   2.05138600    1.26886200   -0.90085600
C   2.25494800    1.30860500   -3.07077700
H   3.21052000    1.84208900   -3.04136500
H   2.44391200    0.22873100   -3.07873900
H   1.75396800    1.57004700   -4.01332000
C   1.18633900    3.12709300   -1.62504300
C   2.31749700    3.89768600   -1.31020900
C  -0.07161600    3.74658400   -1.62015700
C   2.19171000    5.23872100   -0.97998100
H   3.29957600    3.42404200   -1.29895700
C  -0.19433400    5.09418900   -1.29941100
H  -0.95764200    3.18738500   -1.92797200
C   0.93375600    5.84118500   -0.97045200
H   3.07558700    5.81835300   -0.72435700
H  -1.17404600    5.56564600   -1.31872300
H   0.83513900    6.89315100   -0.71416400
76
TS3,4-singlet Gsolv= -3398.518793
Cu   -0.770064    0.191314   -0.692087
C   -2.312262   -1.984387   -2.116424
C   -3.468751   -2.713288   -2.431615
C   -4.677890   -2.300590   -1.919854
C   -4.731874   -1.161816   -1.091812
C   -3.518883   -0.496891   -0.827856
N   -2.334382   -0.909051   -1.341352
H   -5.596340   -2.839314   -2.145132
H   -1.340815   -2.282855   -2.506137
H   -3.394073   -3.586070   -3.072680
H   -5.578903    2.627703    1.876127
C   -4.663555    2.242739    1.430982
C   -3.448171    2.839700    1.681709
C   -4.727104    1.113863    0.589844
C   -2.295491    2.300503    1.090993
H   -3.368150    3.709010    2.327078
C   -3.515481    0.654908    0.035298
N   -2.326092    1.243302    0.294684
H   -1.311645    2.739120    1.271236
C   -5.946008   -0.671098   -0.513690
C   -5.945003    0.424007    0.291387
H   -6.871092   -1.199042   -0.735809
H   -6.868722    0.795405    0.729901
N    1.130323    0.453653   -0.678676
N    1.871136   -0.608026   -0.605639
C    1.789138    1.696844   -0.366480
C    3.272978   -0.546373   -0.947969
O    3.602916   -0.110968   -2.022737
O    2.924183    1.760890    0.044818
O    0.935936    2.676849   -0.591915
O    3.978100   -1.211579   -0.057694
C    5.434879   -1.405256   -0.252100
C    1.306065    4.083470   -0.318972
C    0.073984    4.846812   -0.760918
H    0.229073    5.918789   -0.596000
H   -0.122044    4.685962   -1.827058
H   -0.810720    4.535574   -0.192414
C    2.506471    4.472867   -1.159773
H    3.415272    3.954688   -0.844716
H    2.319386    4.254499   -2.217759
H    2.670893    5.552161   -1.060922
C    1.547882    4.247732    1.168572
H    1.720224    5.307610    1.389027
H    0.668852    3.923294    1.741181
H    2.420404    3.680553    1.504276
C    6.107474   -0.047567   -0.276070
H    7.194640   -0.187443   -0.292880
H    5.819775    0.533704   -1.156532
H    5.847431    0.522037    0.623882
C    5.838116   -2.190917    0.978726
H    5.296186   -3.142761    1.030172
H    6.910989   -2.409004    0.936070
H    5.640775   -1.620523    1.893581
C    5.681535   -2.215804   -1.509424
H    6.745710   -2.474551   -1.559743
H    5.107761   -3.149959   -1.482653
H    5.418107   -1.660999   -2.413029
H    1.820881   -1.062374    0.634757
C    1.343420   -1.079852    1.822083
C    0.202567   -2.006722    1.579809
C   -1.097809   -1.687668    1.988059
C    0.431808   -3.202767    0.886045
C   -2.148477   -2.561762    1.720303
H   -1.289063   -0.780103    2.559125
C   -0.619657   -4.063846    0.610668
H    1.441732   -3.435840    0.546912
C   -1.913862   -3.742870    1.025056
H   -3.152949   -2.316226    2.059501
H   -0.434026   -4.987781    0.068427
H   -2.737085   -4.420211    0.809299
C    2.491325   -1.532656    2.675411
H    2.150743   -1.631563    3.714212
H    2.869710   -2.501723    2.339599
H    3.299246   -0.795171    2.634264
O    1.015334    0.213379    2.085748
H    0.176828    0.439696    1.644572
76
TS3,4-triplet Gsolv= -3398.493244
Cu   -0.41600700    0.19123400   -0.79156300
C    -1.66657500   -2.54649300   -1.03351100
C    -2.77068600   -3.41170500   -1.07468500
C    -4.03976000   -2.89152200   -0.94781700
C    -4.21332900   -1.50237200   -0.77592600
C    -3.05084900   -0.71379700   -0.75432100
N    -1.80704000   -1.23748500   -0.88624900
H    -4.91395000   -3.53896000   -0.97550200
H    -0.64749400   -2.92096100   -1.12143000
H    -2.60821100   -4.47706500   -1.20383300
H    -5.39254600    3.21549600   -0.16408300
C    -4.43722500    2.70708000   -0.27692800
C    -3.25525500    3.41607100   -0.26904500
C    -4.41474600    1.30601100   -0.43593600
C    -2.04127700    2.72896700   -0.41656700
H    -3.24600900    4.49533300   -0.15211300
C    -3.15349700    0.70361500   -0.58060100
N    -1.99984800    1.41253900   -0.56110700
H    -1.08047500    3.24538000   -0.42025100
C    -5.48726000   -0.86666500   -0.62171600
C    -5.58465900    0.48114000   -0.46014400
H    -6.37843500   -1.49023400   -0.64015900
H    -6.55456100    0.95988000   -0.34632600
N     1.27328000    1.03747900   -0.85222700
N     1.56559700   -0.22731100   -0.46794500
C     2.05562600    2.06046000   -0.32787300
C     2.53126200   -0.99715000   -1.15764500
O     3.09426100   -0.64036300   -2.16314300
O     3.17853700    1.89634900    0.09956900
O     1.37652700    3.20747100   -0.42012600
O     2.64706100   -2.14749900   -0.50223500
C     3.60805800   -3.17520400   -0.93878600
C     1.99411600    4.47227400    0.00051700
C     0.91176500    5.49226000   -0.29874300
H     1.26763400    6.49720000   -0.04559900
H     0.64564900    5.47813200   -1.36243400
H     0.00995900    5.29357000    0.29462300
C     3.23077800    4.75066400   -0.83387400
H     4.03033900    4.03574200   -0.62464100
H     2.98916600    4.71172500   -1.90288600
H     3.59753100    5.75872300   -0.60690100
C     2.28964400    4.42808200    1.48823200
H     2.64487800    5.41303200    1.81461400
H     1.38051600    4.19018400    2.05396900
H     3.05364700    3.68346200    1.72589500
C     5.01609900   -2.62215400   -0.83785500
H     5.73360800   -3.42620600   -1.03859000
H     5.18938100   -1.81816700   -1.55826300
H     5.20585900   -2.24102000    0.17279800
C     3.38862900   -4.28638300    0.06946500
H     2.35010400   -4.63981700    0.03943000
H     4.04582700   -5.13178700   -0.16247300
H     3.61750600   -3.94592200    1.08675100
C     3.26092600   -3.64728100   -2.33791900
H     3.89452500   -4.50495000   -2.59261700
H     2.21531300   -3.97635300   -2.38462600
H     3.42256900   -2.86586200   -3.08467700
H     1.63071600   -0.32941500    0.89793300
C     1.34806400   -0.13017300    2.13348700
C     0.22894300   -1.09503200    2.29701400
C    -1.08034800   -0.67806900    2.57216800
C     0.46688700   -2.46108600    2.07728700
C    -2.12007800   -1.60274700    2.63672100
H    -1.29359500    0.36939200    2.78259400
C    -0.56956100   -3.37981100    2.14610600
H     1.47274000   -2.79424400    1.82785300
C    -1.87007500   -2.95408000    2.42306600
H    -3.12856300   -1.26263700    2.86438900
H    -0.36517600   -4.43548200    1.97809800
H    -2.68204500   -3.67618100    2.47410000
C     2.63454100   -0.35862500    2.87677100
H     2.48293800   -0.22109100    3.95565700
H     3.01902800   -1.36930800    2.70900800
H     3.38403900    0.36095800    2.53206100
O     1.00756700    1.20854600    2.19809000
H     0.15530300    1.36145500    1.76276600
67
TS7,8-triplet Gsolv= -4958.442703
Cu    1.722666   -1.081717   -0.952265
C    4.460614   -1.605249    0.236399
C    5.651910   -1.175646    0.840257
C    5.899605    0.173692    0.962744
C    4.970314    1.103850    0.453470
C    3.811122    0.582960   -0.144828
N    3.562442   -0.747163   -0.226578
H    6.810145    0.533937    1.436547
H    4.227382   -2.662080    0.129352
H    6.358360   -1.913672    1.205960
H    2.272008    4.743288   -1.395085
C    2.137029    3.663897   -1.387658
C    1.076246    3.077858   -2.044353
C    3.079673    2.854572   -0.721821
C    0.938276    1.683679   -2.013886
H    0.352185    3.672390   -2.592245
C    2.855471    1.465435   -0.737722
N    1.783967    0.901033   -1.351185
H    0.127351    1.193688   -2.554063
O   -0.473036   -2.573879   -1.884159
C    5.153289    2.522737    0.497692
C    4.244986    3.364282   -0.066219
H    6.046656    2.911550    0.980899
H    4.396144    4.440870   -0.046506
O   -0.107542   -1.235260   -1.854635
Cu   -1.109913   -0.147953   -0.707603
C   -1.382199    2.474311    0.745909
C   -2.138005    3.444377    1.416525
C   -3.504014    3.285084    1.513229
C   -4.123215    2.163420    0.926081
C   -3.287108    1.242550    0.270190
N   -1.941418    1.402438    0.199509
H   -4.115594    4.019529    2.033176
H   -0.300390    2.566064    0.650936
H   -1.639015    4.303512    1.852712
H   -6.795979   -1.500956   -0.925032
C   -5.726953   -1.299255   -0.930820
C   -4.848778   -2.168013   -1.539770
C   -5.240245   -0.133402   -0.303239
C   -3.474870   -1.881408   -1.522462
H   -5.197290   -3.071039   -2.030487
C   -3.852263    0.080340   -0.344453
N   -3.003411   -0.790455   -0.941827
H   -2.734847   -2.542448   -1.972519
C   -5.533853    1.921958    0.959291
C   -6.070243    0.820919    0.367038
H   -6.167681    2.644487    1.467957
H   -7.142552    0.641457    0.392253
H    0.339044   -2.942322   -1.222272
C    0.946455   -3.218541    0.872999
H    0.205878   -4.027156    0.742225
C    0.220818   -2.071876    1.552370
C   -1.159838   -2.144810    1.755295
C    0.910283   -0.953098    2.045666
C   -1.832978   -1.147503    2.460541
H   -1.704539   -3.013221    1.383535
C    0.238369    0.048745    2.741955
H    1.993196   -0.894596    1.932654
C   -1.134896   -0.053163    2.960745
H   -2.903777   -1.236670    2.633482
H    0.792855    0.895927    3.141234
H   -1.658809    0.719715    3.520171
C    2.080296   -3.764356    1.716895
H    2.831872   -2.995978    1.935464
H    1.700800   -4.140410    2.673737
H    2.570985   -4.590542    1.190845
O    1.400948   -2.891604   -0.438278
