20
6H Gsolv= -528.401263
C    2.626988    0.240437   -0.000417
C    0.570943   -0.238999   -0.000072
N    1.434495    0.815494    0.000322
N    1.156627   -1.425366   -0.001103
N    2.461939   -1.093873   -0.000713
C   -0.895842   -0.061022    0.000073
C   -2.821745    1.363588   -0.000636
C   -2.974865   -1.019152    0.000882
C   -3.611397    0.218915    0.000141
H   -3.273723    2.350371   -0.001228
H   -3.561317   -1.935301    0.001553
H   -4.694211    0.277618    0.000154
C    3.952420    0.916737    0.000993
H    4.538485    0.625484   -0.875158
H    3.806169    1.997217   -0.014187
H    4.523738    0.648818    0.894265
C   -1.439396    1.225223   -0.000648
H   -0.785075    2.089197   -0.001203
N   -1.648957   -1.170002    0.000830
H    3.174565   -1.811541   -0.001442
23
6 Gsolv= -567.676662
C   -2.246278    0.701368   -0.004514
C   -0.259431   -0.003906   -0.003374
N   -0.995218    1.139863    0.003080
N   -0.979213   -1.114299   -0.015108
N   -2.244095   -0.645762   -0.021619
C    1.217454   -0.001839   -0.001048
C    3.300520    1.181701    0.001196
C    3.166925   -1.202175    0.004321
C    3.947357   -0.049518    0.004059
H    3.867995    2.106936    0.000774
H    3.639154   -2.182139    0.006662
H    5.029396   -0.121091    0.006031
C   -3.369167   -1.558217    0.016072
H   -3.587697   -1.850900    1.046012
H   -4.242732   -1.071327   -0.417829
H   -3.119042   -2.441569   -0.571356
C   -3.480227    1.533001    0.006266
H   -4.098338    1.306476    0.879966
H   -3.200914    2.586718    0.035187
H   -4.083200    1.352858   -0.888946
C    1.911724    1.210037   -0.001450
H    1.365240    2.146078   -0.004015
N    1.832365   -1.193339    0.001984
24
6Ph Gsolv= -551.633852
C   -2.266268    0.702535    0.000172
C   -0.274030    0.008194    0.000124
N   -1.017325    1.148374   -0.000152
N   -0.992043   -1.104920    0.000623
N   -2.261146   -0.642908    0.000869
C    1.199220    0.003293    0.000045
C    3.295100    1.212819    0.000092
C    3.299979   -1.197739   -0.000311
C    3.997706    0.009521   -0.000158
H    3.831912    2.156656    0.000219
H    3.841135   -2.139087   -0.000524
H    5.083492    0.011638   -0.000236
C   -3.397084   -1.543331   -0.000434
H   -3.014832   -2.562788    0.011458
H   -4.013163   -1.373434    0.885472
H   -3.999575   -1.389079   -0.898553
C   -3.511709    1.515437   -0.000421
H   -4.120344    1.298025    0.882853
H   -3.253610    2.574929    0.000842
H   -4.118290    1.299611   -0.885509
C    1.903474    1.211454    0.000197
H    1.354295    2.147562    0.000396
C    1.909436   -1.202899   -0.000213
H    1.367644   -2.143560   -0.000349
16
CH2CHPh Gsolv= -309.447385
C    2.963107   -0.338018    0.052988
H    2.811110   -1.409328    0.157091
H    3.992785    0.006066    0.030462
C    1.955016    0.531989   -0.039787
H    2.191003    1.591872   -0.129637
C    0.511644    0.221544   -0.023705
C   -0.405123    1.280922    0.001303
C    0.012127   -1.089613   -0.033531
C   -1.776930    1.043742    0.024512
H   -0.034924    2.303048    0.004908
C   -1.357306   -1.327476   -0.010981
H    0.695753   -1.932865   -0.064909
C   -2.258388   -0.262664    0.019392
H   -2.468669    1.880620    0.045549
H   -1.724614   -2.349445   -0.020265
H   -3.327330   -0.452524    0.035661
42
MBHA Gsolv= -862.248652
C    0.001884    0.693766    0.628482
C    2.131235    0.247299   -0.096507
N    1.091971   -0.297409    0.643034
H    1.332650   -0.664599    1.556818
N    1.794111    1.274965   -0.792244
N    0.423133    1.502019   -0.557001
C    3.475787   -0.350463   -0.118872
C    4.547159    0.358826   -0.676597
C    4.978288   -2.177016    0.392954
C    5.819186   -0.198484   -0.699102
H    4.373612    1.348925   -1.085882
C    6.039657   -1.467559   -0.162377
H    5.141368   -3.166934    0.807744
H    6.643357    0.359712   -1.132561
H    7.035413   -1.899877   -0.178158
C    0.142205    2.928840   -0.544043
H    0.419433    3.341069   -1.517501
H   -0.926113    3.095765   -0.394518
H    0.696107    3.474264    0.233839
C   -1.323921   -0.030278    0.353767
H   -1.162423   -0.691274   -0.504521
H   -1.541966   -0.670269    1.218290
C   -2.534022    0.868741    0.070409
H   -2.347912    1.444640   -0.842011
H   -2.674648    1.584003    0.887973
C   -3.791995    0.051730   -0.103115
C   -4.573851   -0.298106    1.002449
C   -4.176024   -0.411341   -1.365061
C   -5.712008   -1.086827    0.851753
H   -4.286827    0.054686    1.990417
C   -5.313752   -1.200499   -1.520877
H   -3.577428   -0.147327   -2.233773
C   -6.086050   -1.540838   -0.411961
H   -6.309243   -1.344905    1.721617
H   -5.598741   -1.547613   -2.509942
H   -6.974536   -2.153645   -0.531674
C   -0.023966    1.475443    1.947044
H   -0.801328    2.243460    1.955665
H   -0.223259    0.784060    2.771985
H    0.941474    1.958382    2.126174
C    3.700247   -1.624133    0.413587
H    2.876165   -2.194151    0.831912
40
MPHA_anionic Gsolv= -877.778974
C    0.048501    0.916028    0.627711
C    2.053016    0.263490    0.002194
N    1.157734    0.023592    0.954072
N    1.775327    1.106023   -0.978473
N    0.405017    1.460757   -0.729902
C    3.392758   -0.395081   -0.010168
C    4.272939   -0.175670   -1.078641
C    4.924262   -1.764786    1.019452
C    5.520155   -0.781299   -1.068258
H    3.960800    0.464433   -1.895263
C    5.861212   -1.599099    0.006977
H    5.153116   -2.398125    1.874855
H    6.216378   -0.621290   -1.886165
H    6.823582   -2.096654    0.060652
N    3.719420   -1.184359    1.024903
C    0.209370    2.875835   -0.966841
H    0.452636    3.097591   -2.011681
H   -0.838096    3.147372   -0.803918
H    0.839253    3.526904   -0.335217
C   -1.259556    0.102799    0.518095
H   -1.056200   -0.748249   -0.143709
H   -1.501436   -0.312983    1.505663
C   -2.472581    0.868172   -0.026431
H   -2.219121    1.258705   -1.018357
H   -2.696717    1.726888    0.616397
C   -3.692838   -0.013525   -0.126679
C   -4.584035   -0.129736    0.945166
C   -3.933451   -0.775015   -1.275296
C   -5.685642   -0.979580    0.872507
H   -4.410869    0.454716    1.845976
C   -5.033459   -1.626343   -1.353249
H   -3.249466   -0.696818   -2.117380
C   -5.914838   -1.731339   -0.278545
H   -6.367640   -1.052736    1.714983
H   -5.204469   -2.206298   -2.255826
H   -6.774201   -2.392657   -0.338117
C   -0.078267    1.988823    1.729719
H   -0.899823    2.694456    1.565746
H   -0.247173    1.489346    2.689335
H    0.851660    2.561252    1.811547
41
MPHA Gsolv= -878.292724
C    0.023448    0.632182    0.634280
C    2.141633    0.253372   -0.133698
N    1.108248   -0.356503    0.544826
H    1.353342   -0.871366    1.381681
N    1.809672    1.338974   -0.738058
N    0.436801    1.532122   -0.488946
C    3.490956   -0.334669   -0.169845
C    4.495686    0.210460   -0.972339
C    4.896458   -1.951300    0.638602
C    5.752019   -0.377882   -0.945119
H    4.283766    1.070808   -1.596909
C    5.961227   -1.482826   -0.123422
H    5.023969   -2.811601    1.291253
H    6.556415    0.017956   -1.556742
H    6.926747   -1.973649   -0.072704
N    3.680782   -1.397374    0.623653
C    0.138856    2.950660   -0.369360
H    0.407281    3.438235   -1.309833
H   -0.930390    3.093117   -0.204053
H    0.689412    3.441758    0.445838
C   -1.309753   -0.062690    0.322081
H   -1.159676   -0.664611   -0.580504
H   -1.523224   -0.758983    1.143109
C   -2.518813    0.857490    0.111100
H   -2.342840    1.485646   -0.768267
H   -2.644777    1.523631    0.971375
C   -3.782764    0.057006   -0.093825
C   -4.571373   -0.325493    0.995792
C   -4.165332   -0.358648   -1.372795
C   -5.715097   -1.099547    0.813170
H   -4.285583   -0.010291    1.996706
C   -5.308072   -1.133226   -1.560425
H   -3.561449   -0.068778   -2.229552
C   -6.087455   -1.506234   -0.466927
H   -6.317704   -1.383196    1.671286
H   -5.591613   -1.443298   -2.562122
H   -6.980125   -2.107488   -0.611520
C    0.021112    1.306076    2.011418
H   -0.759380    2.066179    2.098172
H   -0.157252    0.548545    2.781039
H    0.988144    1.778456    2.209298
40
MPHA_radical Gsolv= -877.678904
C    0.059463    1.014924    0.690943
C    2.051094    0.319696    0.078354
N    1.150782    0.112615    0.998263
N    1.768179    1.275761   -0.857323
N    0.541091    1.684499   -0.543748
C    3.345095   -0.402150   -0.000343
C    4.232594   -0.144533   -1.046753
C    4.759647   -1.948536    0.918326
C    5.435780   -0.839154   -1.085606
H    3.978270    0.583265   -1.808292
C    5.709282   -1.762447   -0.083179
H    4.941281   -2.663163    1.718003
H    6.146202   -0.661588   -1.886589
H    6.633982   -2.328802   -0.071873
N    3.600796   -1.290010    0.969968
C    0.110461    2.977498   -1.031296
H    0.341026    3.044881   -2.096074
H   -0.963692    3.089344   -0.889508
H    0.626198    3.786300   -0.500109
C   -1.200502    0.161653    0.422397
H   -0.937349   -0.592689   -0.327286
H   -1.417078   -0.372441    1.354015
C   -2.456090    0.912557   -0.038678
H   -2.276218    1.367737   -1.017548
H   -2.693723    1.719427    0.662431
C   -3.632966   -0.028742   -0.141055
C   -4.433701   -0.293183    0.974488
C   -3.915694   -0.691103   -1.339126
C   -5.493298   -1.193587    0.894724
H   -4.224115    0.214915    1.912936
C   -4.974616   -1.592717   -1.423468
H   -3.300690   -0.494897   -2.214268
C   -5.766864   -1.847202   -0.305744
H   -6.107434   -1.383854    1.770203
H   -5.181954   -2.095644   -2.363665
H   -6.594006   -2.547884   -0.370184
C   -0.137539    2.029385    1.822247
H   -0.912113    2.759345    1.574781
H   -0.435333    1.500001    2.730596
H    0.797930    2.561537    2.014925
38
PHA Gsolv= -839.021289
C    0.026839    0.896141    0.291703
C    2.131479    0.280575   -0.315930
N    1.124164   -0.041096    0.573728
H    1.400391   -0.170239    1.539627
N    1.752280    1.016146   -1.301529
N    0.364235    1.209428   -1.123029
C    3.505819   -0.216923   -0.134007
C    4.484231   -0.011473   -1.108857
C    4.980295   -1.305995    1.237949
C    5.764852   -0.488368   -0.867224
H    4.234650    0.508022   -2.027103
C    6.022551   -1.150792    0.330327
H    5.145767   -1.818037    2.182834
H    6.550331   -0.347797   -1.602794
H    7.008209   -1.540802    0.558725
N    3.742448   -0.852711    1.021261
C   -1.321168    0.175668    0.376367
H   -1.244307   -0.731275   -0.232756
H   -1.488235   -0.138961    1.413954
C   -2.514552    1.010233   -0.107070
H   -2.309475    1.371406   -1.121514
H   -2.643153    1.888738    0.533465
C   -3.788296    0.199612   -0.106939
C   -4.622247    0.176502    1.014916
C   -4.134550   -0.584397   -1.212104
C   -5.774369   -0.607022    1.032945
H   -4.365581    0.780916    1.881820
C   -5.285384   -1.368941   -1.198936
H   -3.494543   -0.576903   -2.091386
C   -6.109923   -1.382647   -0.075088
H   -6.411912   -0.609418    1.912417
H   -5.540267   -1.968346   -2.068238
H   -7.008743   -1.991964   -0.064000
C    0.099160    2.132368    1.193203
H   -0.640343    2.880688    0.892805
H   -0.091040    1.859586    2.236397
H    1.092459    2.586984    1.125009
H    0.135481    2.167788   -1.369810
37
PHA_radical Gsolv= -838.404231
C   -0.057605    1.317245   -0.145604
C   -2.045416    0.431915    0.182329
N   -1.184530    0.655233   -0.772515
N   -1.691245    0.849344    1.439320
N   -0.463332    1.324606    1.268651
C   -3.360220   -0.226529   -0.013478
C   -4.190002   -0.481106    1.079972
C   -4.868152   -1.146673   -1.467897
C   -5.414027   -1.100492    0.856649
H   -3.876776   -0.199371    2.078434
C   -5.764604   -1.442661   -0.444056
H   -5.110853   -1.400423   -2.497358
H   -6.080734   -1.312477    1.686314
H   -6.708326   -1.928184   -0.667022
N   -3.690342   -0.552457   -1.270536
C    1.214637    0.470239   -0.347660
H    1.003371   -0.539648    0.021018
H    1.394976    0.394289   -1.425276
C    2.464653    1.018690    0.352281
H    2.259254    1.148309    1.421057
H    2.717290    2.003331   -0.053861
C    3.638702    0.086045    0.173587
C    4.479771    0.203869   -0.937092
C    3.879496   -0.943773    1.088130
C    5.537145   -0.682603   -1.128950
H    4.304141    1.000215   -1.656545
C    4.936154   -1.832087    0.900681
H    3.232334   -1.047279    1.955946
C    5.768868   -1.704088   -0.209532
H    6.182534   -0.573902   -1.995827
H    5.110484   -2.623713    1.623708
H    6.594041   -2.394611   -0.356069
C    0.092384    2.751006   -0.669052
H    0.846894    3.296404   -0.096082
H    0.394315    2.730366   -1.719399
H   -0.860541    3.279647   -0.582881
H   -0.066968    1.915985    1.987569
30
IM0-singlet Gsolv= -4194.321413
O    1.165398   -1.542345   -1.111174
C    1.783689   -1.785213   -0.027770
C    2.805503   -2.894896   -0.078359
H    3.572995   -2.742004    0.680535
H    2.289115   -3.836730    0.134256
H    3.254510   -2.963320   -1.069402
O    1.595466   -1.209643    1.073817
Cu    0.001957    0.007754   -1.187221
O   -1.579819    1.213931    1.088511
C   -1.780246    1.788756   -0.011214
C   -2.875545    2.825073   -0.076095
H   -3.805009    2.312120   -0.344601
H   -3.009306    3.299760    0.896042
H   -2.660897    3.571248   -0.841321
O   -1.164209    1.555422   -1.098185
Cu    0.009157    0.002567    1.320957
O    1.550660    1.172397   -1.106810
C    1.794887    1.784113   -0.019954
C    2.904405    2.806325   -0.065643
H    2.751896    3.569527    0.697649
H    3.846373    2.288814    0.143635
H    2.972221    3.260918   -1.054163
O    1.221069    1.589100    1.081347
O   -1.548369   -1.156142   -1.103311
C   -1.785143   -1.773946   -0.018209
C   -2.894880   -2.796021   -0.061999
H   -2.738025   -3.562627    0.696979
H   -3.835716   -2.279556    0.154808
H   -2.968303   -3.246156   -1.052173
O   -1.203720   -1.584779    1.080164
30
IM0-triplet Gsolv= -4194.391480
O   -1.375114    1.365212   -1.249608
C   -1.796560    1.790014   -0.131244
C   -2.821506    2.890742   -0.155935
H   -3.476637    2.824519    0.713683
H   -2.293171    3.849283   -0.115063
H   -3.404321    2.857342   -1.077049
O   -1.402451    1.384957    0.999273
Cu   -0.005038   -0.005076   -1.279660
O    1.392410   -1.395399    0.999323
C    1.793726   -1.793085   -0.131284
C    2.894015   -2.818527   -0.156190
H    3.852923   -2.290909   -0.115134
H    2.827283   -3.473644    0.713434
H    2.860159   -3.401398   -1.077245
O    1.365703   -1.374704   -1.249557
Cu   -0.005376   -0.005603    1.279693
O   -1.398651   -1.398952   -1.000740
C   -1.800454   -1.796493    0.129705
C   -2.901109   -2.821530    0.154519
H   -2.863454   -3.408717    1.072705
H   -3.859780   -2.292915    0.120867
H   -2.839088   -3.472536   -0.718486
O   -1.372758   -1.378293    1.248177
O    1.388678    1.388995   -0.998046
C    1.790051    1.786401    0.132661
C    2.890105    2.812062    0.157817
H    2.856587    3.394319    1.079256
H    3.848999    2.284459    0.116081
H    2.823092    3.467644   -0.711424
O    1.362160    1.367524    1.250820
16
IM10-singlet Gsolv= -3737.363025
O    1.879786   -1.118992    0.028617
C    2.457464    0.008587   -0.004794
C    3.955714   -0.012429   -0.007000
H    4.371177    0.995666   -0.041216
H    4.311459   -0.530258    0.889665
H    4.308598   -0.588999   -0.868156
O    1.883168    1.136257   -0.035706
Cu   -0.000330   -1.248976    0.002630
O   -1.880958    1.124827    0.043338
C   -2.457534   -0.002390    0.013264
C   -3.955503   -0.003977   -0.016611
H   -4.351135   -0.881601    0.499559
H   -4.357177    0.912974    0.419030
H   -4.282362   -0.057110   -1.061666
O   -1.882046   -1.130478   -0.022306
Cu    0.000295    1.253033    0.002270
71
IM1-singlet Gsolv= -5072.600166
Cu   -1.039537   -0.022635    1.684884
O   -2.128690    2.743143    0.035915
C   -2.674678    2.655867    1.225857
C   -3.105488    4.002050    1.751679
H   -2.261708    4.696579    1.735414
H   -3.887092    4.409745    1.104609
H   -3.482100    3.898107    2.768921
O   -2.821781    1.614897    1.856172
O    1.273135   -0.697345    3.322455
C    1.234368    0.521848    3.068941
C    2.408408    1.408909    3.435968
H    3.080150    0.904262    4.132004
H    2.964531    1.648266    2.522050
H    2.062397    2.352365    3.865878
O    0.264054    1.119260    2.477730
C    2.183105   -2.130670    0.286086
C   -0.053226   -2.514558   -0.013573
N    0.832277   -1.792214    0.743762
H    0.719794   -1.655489    1.751658
N    0.475279   -3.097076   -1.034871
N    1.838343   -2.748831   -1.031143
C   -1.509619   -2.520159    0.216735
C   -2.287404   -3.550231   -0.307178
C   -3.388022   -1.500093    1.113972
C   -3.659062   -3.536208   -0.101689
H   -1.805591   -4.346850   -0.860962
C   -4.221152   -2.493396    0.627501
H   -3.780302   -0.651027    1.660361
H   -4.279518   -4.331850   -0.500260
H   -5.286933   -2.440675    0.815697
N   -2.057108   -1.505412    0.919510
C    2.663870   -3.839959   -1.521379
H    2.337156   -4.088994   -2.533695
H    3.706580   -3.520758   -1.565568
H    2.597003   -4.743662   -0.899769
C    2.977498   -0.826707    0.121618
H    2.317170   -0.094214   -0.351776
H    3.189853   -0.449321    1.129265
C    4.278660   -0.914468   -0.680114
H    4.062766   -1.285610   -1.687464
H    4.966515   -1.625740   -0.208294
C    4.931255    0.443729   -0.781404
C    5.540719    1.024157    0.336969
C    4.895264    1.171511   -1.973580
C    6.097341    2.298260    0.265551
H    5.578512    0.469217    1.271633
C    5.451844    2.447714   -2.049824
H    4.429342    0.732152   -2.852494
C    6.053472    3.015752   -0.929738
H    6.568111    2.731860    1.143134
H    5.415394    2.996882   -2.986274
H    6.487357    4.009528   -0.986961
O   -1.097584   -0.117322   -2.017114
C    0.036038    0.482426   -2.061812
C    1.171307   -0.031990   -2.848603
H    2.003333    0.672672   -2.821121
H    1.482394   -0.996222   -2.419656
H    0.844698   -0.200184   -3.878614
O    0.068086    1.555081   -1.370041
Cu   -1.772070    1.239871   -0.910753
O   -3.525117    0.711318   -0.891334
C   -4.071945    1.184423   -1.990290
C   -5.516955    0.791133   -2.144475
H   -6.107568    1.287866   -1.369213
H   -5.878117    1.090104   -3.128517
H   -5.629571   -0.287718   -2.012468
O   -3.450618    1.879281   -2.785403
C    2.860470   -3.087652    1.272650
H    3.874475   -3.347823    0.956956
H    2.917827   -2.596324    2.248345
H    2.279924   -4.008890    1.380340
71
IM1-triplet Gsolv= -5072.679448
Cu   -0.526828   -0.898623    1.323050
O   -1.399459    2.098051    1.345857
C   -1.788281    1.420242    2.337300
C   -2.214753    2.151855    3.581305
H   -1.432449    2.034106    4.338219
H   -2.368534    3.212609    3.383794
H   -3.128902    1.705350    3.979422
O   -1.823096    0.153184    2.375395
O    0.903281   -2.443694    3.132845
C    1.337453   -1.284321    3.198186
C    2.510769   -0.933280    4.085198
H    2.686719   -1.716494    4.823679
H    3.403946   -0.832723    3.458177
H    2.347567    0.025103    4.583542
O    0.869405   -0.302806    2.501513
C    2.099207   -2.019996   -0.318727
C   -0.068758   -2.439734   -1.020685
N    0.686659   -2.157392    0.163537
H    0.613969   -2.936691    0.825679
N    0.629928   -2.568572   -2.081885
N    1.939261   -2.318996   -1.779820
C   -1.521390   -2.398557   -0.921387
C   -2.388464   -2.971369   -1.842008
C   -3.280673   -1.629584    0.383528
C   -3.754521   -2.859182   -1.614014
H   -1.993095   -3.495182   -2.704183
C   -4.208592   -2.187585   -0.482667
H   -3.571845   -1.065445    1.260030
H   -4.459396   -3.298166   -2.311992
H   -5.266634   -2.084039   -0.274403
N   -1.964490   -1.734999    0.165917
C    2.888114   -3.159099   -2.488353
H    2.640839   -3.121932   -3.551169
H    3.895326   -2.762158   -2.352497
H    2.866890   -4.204574   -2.153600
C    2.563585   -0.571130   -0.152506
H    1.772317    0.084420   -0.531139
H    2.655854   -0.363477    0.916861
C    3.877160   -0.234086   -0.866609
H    3.779464   -0.442525   -1.936896
H    4.687981   -0.863248   -0.482145
C    4.230479    1.220805   -0.670548
C    4.746288    1.667876    0.550707
C    4.006949    2.156835   -1.683322
C    5.029078    3.015724    0.755437
H    4.928101    0.949857    1.347286
C    4.289178    3.507223   -1.483440
H    3.607843    1.822888   -2.637835
C    4.800017    3.941177   -0.262318
H    5.431048    3.344555    1.709444
H    4.110980    4.219904   -2.283595
H    5.021053    4.992594   -0.104601
O   -1.394396    0.603197   -2.326366
C   -0.191014    0.994330   -2.272370
C    0.798968    0.662902   -3.342653
H    1.353608    1.561049   -3.624332
H    1.513327   -0.066155   -2.943405
H    0.302794    0.236117   -4.214590
O    0.165661    1.671814   -1.251795
Cu   -1.669649    1.467333   -0.502286
O   -3.571610    1.246379   -0.249106
C   -4.013597    2.373086   -0.695362
C   -5.509520    2.567755   -0.631320
H   -5.837118    2.525781    0.411893
H   -5.798303    3.525643   -1.065182
H   -6.010714    1.754973   -1.164857
O   -3.254903    3.247719   -1.145881
C    2.985012   -3.019584    0.414342
H    4.017592   -2.961912    0.065568
H    2.969277   -2.796036    1.484016
H    2.623637   -4.041648    0.266441
71
IM2-singlet Gsolv= -5072.648674
Cu    1.317833    1.261965    0.885584
O   -0.989480    1.134176    2.656240
C    0.060713    0.879546    3.259384
C    0.025004    0.304866    4.663743
H    0.836201    0.706501    5.276163
H   -0.936823    0.497054    5.143380
H    0.166576   -0.778643    4.576099
O    1.248324    1.036780    2.777398
O    3.905639    2.370071   -1.006426
C    3.290704    3.316668   -0.329294
C    3.599449    4.698151   -0.815939
H    4.679145    4.833499   -0.913007
H    3.156918    4.828630   -1.808729
H    3.184414    5.439088   -0.133997
O    2.526348    3.088703    0.605208
C   -0.291199    1.227410   -1.589659
C    1.418158   -0.177504   -1.622898
N    0.854773    0.717407   -0.877529
H    3.671175    1.461341   -0.665851
N    0.751328   -0.362509   -2.842875
N   -0.211496    0.430966   -2.837698
C    2.627670   -0.934810   -1.292317
C    2.815961   -2.230304   -1.755253
C    4.590324   -0.954136   -0.107520
C    3.954479   -2.910255   -1.334621
H    2.081754   -2.698921   -2.400851
C    4.850723   -2.268051   -0.489461
H    5.281364   -0.405951    0.525200
H    4.133456   -3.928972   -1.660748
H    5.747621   -2.764598   -0.137930
N    3.500761   -0.294185   -0.500904
C   -1.110197    0.511365   -3.979327
H   -0.513600    0.388355   -4.882084
H   -1.814391   -0.319295   -3.869427
H   -1.618828    1.472169   -3.967716
C   -1.558624    0.904368   -0.757101
H   -1.513265   -0.156630   -0.497317
H   -1.409939    1.459809    0.174771
C   -2.915283    1.239616   -1.382551
H   -3.168083    0.489728   -2.139465
H   -2.886843    2.211809   -1.882665
C   -3.993011    1.263297   -0.319801
C   -4.716559    2.431688   -0.070745
C   -4.273080    0.123363    0.443815
C   -5.705021    2.463495    0.911803
H   -4.504868    3.325625   -0.652062
C   -5.260065    0.154036    1.425401
H   -3.713950   -0.794250    0.273675
C   -5.980472    1.323751    1.662868
H   -6.258387    3.380959    1.089894
H   -5.466444   -0.739815    2.007238
H   -6.749839    1.346220    2.428900
O   -1.727995   -2.013798   -2.487990
C   -2.614061   -2.376065   -1.700812
C   -4.045697   -2.538432   -2.173881
H   -4.477067   -3.464318   -1.784859
H   -4.647906   -1.709561   -1.785267
H   -4.098754   -2.531412   -3.263508
O   -2.429664   -2.614108   -0.447185
Cu   -0.708236   -2.377644    0.278118
O    1.006319   -2.177803    0.993342
C    1.148287   -2.338790    2.268433
C    2.534177   -2.002493    2.785108
H    2.596518   -0.911699    2.865233
H    2.697919   -2.440015    3.772044
H    3.305421   -2.344359    2.090439
O    0.259710   -2.713285    3.041920
C   -0.104519    2.716277   -1.908904
H   -0.937790    3.084232   -2.508358
H   -0.081457    3.254645   -0.959996
H    0.833096    2.873470   -2.446411
71
IM2-triplet Gsolv= -5072.667233
Cu   -0.305661   -1.030706    1.052786
O   -1.116809    1.926841    1.595691
C   -1.465119    1.123145    2.506730
C   -2.106460    1.696898    3.739447
H   -2.091003    0.989517    4.568621
H   -1.611939    2.628259    4.022053
H   -3.146520    1.934655    3.490224
O   -1.323237   -0.135152    2.449363
O    0.816616   -3.843551    1.512279
C    1.054360   -3.100993    2.560007
C    1.563768   -3.836301    3.756090
H    0.996473   -4.758239    3.901003
H    2.607394   -4.112081    3.572148
H    1.506848   -3.208329    4.644162
O    0.892011   -1.869671    2.569053
C    2.043910   -1.683651   -0.842955
C   -0.111104   -2.011553   -1.477026
N    0.680251   -1.980739   -0.340719
H    0.681631   -3.225010    0.696376
N    0.473994   -1.845495   -2.609424
N    1.805326   -1.543108   -2.318677
C   -1.562169   -2.059870   -1.279351
C   -2.494373   -2.502430   -2.206556
C   -3.217951   -1.572641    0.278180
C   -3.837868   -2.476544   -1.849164
H   -2.166357   -2.863251   -3.174183
C   -4.206801   -2.014360   -0.588492
H   -3.443702   -1.175131    1.259797
H   -4.592557   -2.820880   -2.548400
H   -5.245011   -1.984711   -0.280343
N   -1.927039   -1.597084   -0.067236
C    2.732470   -2.125300   -3.270022
H    2.417003   -1.830025   -4.273812
H    3.734556   -1.727439   -3.097346
H    2.774423   -3.223564   -3.226444
C    2.526874   -0.346300   -0.261195
H    1.726965    0.385400   -0.417421
H    2.656828   -0.474137    0.821281
C    3.820396    0.206847   -0.870164
H    3.668288    0.354552   -1.945712
H    4.638943   -0.510668   -0.751892
C    4.207854    1.519199   -0.231071
C    5.287714    1.601940    0.651361
C    3.461458    2.676244   -0.485047
C    5.618929    2.809432    1.265425
H    5.875570    0.711139    0.859851
C    3.789215    3.883321    0.126151
H    2.603553    2.620519   -1.150942
C    4.871174    3.954707    1.003734
H    6.463182    2.853855    1.947577
H    3.199922    4.771665   -0.083704
H    5.127608    4.896289    1.480241
O   -1.534053    1.134397   -2.270600
C   -0.319968    1.492661   -2.260623
C    0.558047    1.400996   -3.464506
H    1.026634    2.371413   -3.648965
H    1.346998    0.671438   -3.250034
H   -0.006808    1.083611   -4.341064
O    0.151987    1.939400   -1.160537
Cu   -1.600262    1.620888   -0.292150
O   -3.458212    1.353592    0.152358
C   -3.935357    2.546493    0.024366
C   -5.398369    2.708213    0.361706
H   -5.572025    2.395820    1.395726
H   -5.717459    3.743000    0.233102
H   -5.997640    2.057125   -0.281737
O   -3.236749    3.500802   -0.352343
C    3.003973   -2.826754   -0.499442
H    3.988381   -2.672994   -0.947897
H    3.142186   -2.880178    0.583806
H    2.611624   -3.785548   -0.849731
63
IM3-singlet Gsolv= -4843.669170
Cu    0.635849    0.959135   -1.365149
O   -1.294073    1.862821   -1.261963
C   -1.803404    2.238421   -0.173107
C   -3.103068    3.016892   -0.225481
H   -3.746487    2.743532    0.613624
H   -2.875444    4.085374   -0.139615
H   -3.627184    2.849319   -1.167588
O   -1.315757    2.037630    0.975660
C   -0.629147   -1.799750   -1.585880
C    1.454486   -1.748956   -0.848865
N    0.557735   -0.995178   -1.401447
N    1.019267   -3.069190   -0.659307
N   -0.152945   -3.111826   -1.082275
C    2.799715   -1.355798   -0.420688
C    3.681997   -2.278379    0.136217
C    4.267594    0.374213   -0.173427
C    4.921785   -1.810239    0.561432
H    3.408361   -3.321743    0.240495
C    5.221619   -0.462444    0.407796
H    4.463784    1.434571   -0.308589
H    5.638318   -2.491080    1.008131
H    6.173571   -0.058224    0.733421
N    3.079110   -0.059532   -0.576019
C   -0.921493   -4.344903   -1.000942
H   -1.374255   -4.389429   -0.007279
H   -1.694435   -4.337796   -1.766646
H   -0.234228   -5.178010   -1.138294
C   -1.745342   -1.229927   -0.672486
H   -1.341070   -1.217983    0.344167
H   -1.840665   -0.195635   -1.008959
C   -3.122863   -1.896083   -0.718691
H   -3.099040   -2.890055   -0.263397
H   -3.464072   -2.011096   -1.751503
C   -4.094375   -1.017423    0.038344
C   -5.005193   -0.204667   -0.640556
C   -4.056509   -0.962604    1.435654
C   -5.870454    0.634528    0.059579
H   -5.039283   -0.232200   -1.726884
C   -4.913896   -0.119904    2.137934
H   -3.348691   -1.586986    1.975985
C   -5.826469    0.680427    1.450987
H   -6.575959    1.256014   -0.484051
H   -4.873039   -0.091129    3.222884
H   -6.498497    1.334891    1.997863
Cu    0.435102    1.223644    1.324910
O    1.462015   -0.023677    2.378082
C    1.260693   -1.284868    2.362659
C    2.187712   -2.093857    3.258964
H    1.808429   -2.055720    4.286695
H    2.219481   -3.138689    2.944094
H    3.196104   -1.673463    3.261543
O    0.378547   -1.877515    1.711843
O    1.771540    2.842874    0.624545
C    2.072789    3.191521   -0.540540
C    2.952827    4.419589   -0.716416
H    2.332162    5.259869   -1.046734
H    3.440856    4.694491    0.220206
H    3.705399    4.244566   -1.489763
O    1.692764    2.628784   -1.614424
C   -0.999843   -1.900048   -3.065816
H   -1.846943   -2.571019   -3.212238
H   -1.276348   -0.898523   -3.401426
H   -0.145818   -2.256137   -3.645854
63
IM3-triplet Gsolv= -4843.702042
Cu    1.001096    0.635575   -1.435496
O   -1.386933    1.787457   -1.464625
C   -1.991343    2.060460   -0.418313
C   -3.421800    2.559479   -0.463331
H   -4.009727    2.112590    0.341697
H   -3.421762    3.644589   -0.311903
H   -3.880402    2.339560   -1.428382
O   -1.504516    1.970492    0.770346
C   -0.451204   -2.040716   -1.318841
C    1.641420   -2.011113   -0.549119
N    0.750714   -1.236664   -1.130151
N    1.235540   -3.275205   -0.293675
N   -0.005136   -3.327247   -0.749474
C    3.002192   -1.574757   -0.174378
C    3.809298   -2.370795    0.636270
C    4.597052    0.061185   -0.312460
C    5.070087   -1.894992    0.979016
H    3.451635   -3.329582    0.992671
C    5.473236   -0.653391    0.501498
H    4.878674    1.032140   -0.711456
H    5.724057   -2.485204    1.612401
H    6.446368   -0.243078    0.747267
N    3.389206   -0.385864   -0.649517
C   -0.725851   -4.578783   -0.718329
H   -1.104650   -4.779334    0.288839
H   -1.563616   -4.533510   -1.413318
H   -0.051701   -5.384018   -1.017303
C   -1.603173   -1.402562   -0.514585
H   -1.229638   -1.201011    0.493883
H   -1.779917   -0.433841   -0.988700
C   -2.919751   -2.185862   -0.445998
H   -2.793257   -3.082719    0.168817
H   -3.224641   -2.515987   -1.444053
C   -4.014497   -1.328878    0.147509
C   -5.021173   -0.788751   -0.657072
C   -4.024495   -1.036856    1.515909
C   -6.021480    0.012883   -0.109219
H   -5.024366   -1.003645   -1.722875
C   -5.017099   -0.230281    2.066351
H   -3.248799   -1.451021    2.155774
C   -6.022431    0.295260    1.254681
H   -6.798613    0.419001   -0.750157
H   -5.010236   -0.017237    3.131426
H   -6.800151    0.919860    1.683782
Cu    0.335087    1.593843    1.100427
O    2.014045    0.936598    2.049290
C    1.341671   -0.058082    2.455701
C    1.960877   -1.147596    3.274360
H    1.557307   -1.097731    4.290566
H    1.688316   -2.119259    2.854766
H    3.045296   -1.044362    3.308138
O    0.104988   -0.100281    2.158928
O    1.020490    3.249102    0.345213
C    1.453941    3.381252   -0.840578
C    1.821015    4.782528   -1.262601
H    0.900246    5.319769   -1.514195
H    2.305051    5.316070   -0.442229
H    2.468843    4.770994   -2.139714
O    1.584366    2.457896   -1.683643
C   -0.768483   -2.184624   -2.810317
H   -1.632316   -2.832964   -2.972563
H   -0.994028   -1.196514   -3.219391
H    0.092860   -2.601988   -3.338057
31
IM4-triplet Gsolv= -4194.757455
Cu    1.392210   -0.069983   -0.733105
O   -0.705408   -1.058910    1.350520
C    0.210136   -1.866831    1.090102
C    0.273650   -3.175365    1.819026
H    1.307883   -3.468718    2.003216
H   -0.282679   -3.112602    2.754177
H   -0.191379   -3.936865    1.183704
O    1.129357   -1.678739    0.210907
O    4.708048    0.297788   -1.526548
C    4.374319    0.169783   -0.265902
C    5.509031    0.253244    0.689445
H    6.372887   -0.289493    0.302279
H    5.786357    1.308372    0.790005
H    5.208855   -0.132935    1.662079
O    3.207548    0.009265    0.118924
H    3.930224    0.257241   -2.110313
O   -1.939943    2.136718   -0.645927
C   -1.463452    2.696220    0.388452
C   -1.525865    4.178264    0.567862
H   -2.464529    4.421782    1.077105
H   -0.698481    4.525295    1.188302
H   -1.518886    4.682507   -0.399474
O   -0.962347    1.944704    1.287176
Cu   -1.474597    0.356645    0.192329
O   -2.071652   -0.907790   -1.148759
C   -3.257081   -1.159509   -0.702442
C   -4.061376   -2.165522   -1.487027
H   -3.537834   -3.126319   -1.488586
H   -5.055373   -2.291799   -1.057332
H   -4.148021   -1.838232   -2.527095
O   -3.700099   -0.604677    0.317127
31
IM5-doublet Gsolv= -4194.980883
Cu   -1.166748   -1.385099    0.702830
O    1.378449   -1.187145   -1.101682
C    1.124790   -2.326500   -0.617193
C    1.956168   -3.483982   -1.098524
H    1.426234   -4.428321   -0.971760
H    2.242982   -3.342104   -2.141515
H    2.871839   -3.513835   -0.497798
O    0.245429   -2.564503    0.263245
O   -3.221772    0.339491   -1.105745
C   -3.580381    0.016521    0.108137
C   -5.031163    0.194525    0.396317
H   -5.233005    1.265842    0.499872
H   -5.626244   -0.176503   -0.440811
H   -5.302068   -0.318026    1.317845
O   -2.786953   -0.385533    0.975268
H   -2.232440    0.450115   -1.188100
O    0.231565    2.255965    0.467539
C   -0.690810    2.162646   -0.379770
C   -1.760375    3.198286   -0.503531
H   -2.189597    3.199214   -1.505917
H   -2.552622    2.971691    0.218628
H   -1.356384    4.181966   -0.260329
O   -0.698708    1.112914   -1.129531
Cu    1.001432    0.483935   -0.173254
O    2.495110    0.325880    1.030705
C    3.402348    0.988598    0.393056
C    4.735462    1.120242    1.089035
H    5.095674    0.135778    1.399508
H    5.468840    1.595012    0.436461
H    4.610979    1.724748    1.993061
O    3.186098    1.498704   -0.717549
63
IM6-triplet Gsolv= -4843.688130
Cu    1.062402    0.423003   -1.448805
O   -1.167294    1.532837   -1.373104
C   -1.723206    1.933250   -0.338247
C   -3.188022    2.310042   -0.352271
H   -3.685219    1.947510    0.550047
H   -3.269802    3.402449   -0.359791
H   -3.683300    1.913431   -1.238982
O   -1.140254    2.081012    0.799416
C   -0.549046   -2.086472   -1.648047
C    1.314646   -2.389645   -0.654082
N    0.559540   -1.442439   -1.275050
N    0.733937   -3.570068   -0.616305
N   -0.438823   -3.363155   -1.254075
C    2.657232   -2.123990   -0.106681
C    3.381357   -3.121909    0.545740
C    4.352054   -0.602851    0.150853
C    4.656681   -2.815140    1.003735
H    2.954473   -4.109373    0.679811
C    5.157333   -1.532811    0.800689
H    4.695908    0.414005   -0.012257
H    5.250524   -3.567854    1.511859
H    6.147430   -1.252709    1.142464
N    3.127976   -0.886981   -0.296496
C   -1.362134   -4.469841   -1.417632
H   -1.715734   -4.795367   -0.437762
H   -2.205346   -4.149821   -2.026727
H   -0.845904   -5.290599   -1.917478
C   -1.787823   -1.526261    1.187828
H   -0.950194   -2.167808    1.444574
H   -1.608052   -0.460962    1.083226
C   -3.124470   -2.131190    0.920511
H   -3.343525   -2.880232    1.696579
H   -3.106833   -2.703498   -0.020591
C   -4.253006   -1.127086    0.862433
C   -4.978546   -0.917617   -0.312080
C   -4.594575   -0.386716    2.000316
C   -6.026135    0.002624   -0.350799
H   -4.725985   -1.484604   -1.204657
C   -5.640647    0.531035    1.966957
H   -4.037062   -0.539958    2.921417
C   -6.361152    0.728948    0.788615
H   -6.579013    0.151143   -1.273859
H   -5.895952    1.091581    2.861571
H   -7.177824    1.444084    0.761174
Cu    0.764229    1.910458    0.918028
O    2.603379    1.619422    1.727137
C    2.109400    0.657282    2.390037
C    2.950578   -0.205583    3.276690
H    2.522762   -0.219348    4.282834
H    2.930217   -1.230599    2.893716
H    3.979725    0.150692    3.313393
O    0.861598    0.435890    2.278196
O    1.198206    3.386857   -0.255511
C    1.658240    3.226633   -1.427324
C    2.001483    4.484176   -2.186520
H    1.079332    4.889144   -2.617285
H    2.417045    5.238119   -1.515352
H    2.699445    4.273155   -2.997447
O    1.827942    2.121406   -2.003121
C   -1.691349   -1.490001   -2.383471
H   -1.771502   -0.434738   -2.111272
H   -1.521045   -1.562757   -3.462602
H   -2.627259   -1.997611   -2.148201
63
IM7-triplet Gsolv= -4843.695342
Cu    0.418496   -0.381061   -0.302798
O    2.005730    3.372115    1.091218
C    1.273698    3.601337    0.131907
C    1.782035    4.396725   -1.061383
H    1.814271    3.747549   -1.942948
H    1.099794    5.220706   -1.289789
H    2.782007    4.788274   -0.867856
O    0.036132    3.231808   -0.004569
C   -2.299237   -0.508034   -2.057052
C   -2.079909   -1.845207   -0.419778
N   -1.431264   -0.876574   -1.117940
N   -3.289223   -2.100480   -0.864586
N   -3.414431   -1.240315   -1.900867
C   -1.434665   -2.461466    0.743469
C   -2.021573   -3.462697    1.506688
C    0.455545   -2.437407    2.062320
C   -1.312319   -3.958636    2.594743
H   -3.006752   -3.835618    1.251221
C   -0.052454   -3.440964    2.877857
H    1.428441   -1.993362    2.243653
H   -1.739729   -4.740112    3.213993
H    0.530769   -3.802539    3.716625
N   -0.221118   -1.955633    1.016554
C   -4.631811   -1.221668   -2.688627
H   -5.485388   -1.262233   -2.011809
H   -4.667523   -0.298643   -3.265888
H   -4.650313   -2.079277   -3.364133
C    1.217547    0.632579   -1.814389
H    0.709275    1.601791   -1.837531
H    0.965698    0.080379   -2.730440
C    2.716276    0.827275   -1.652258
H    2.896813    1.458150   -0.774731
H    3.127899    1.383398   -2.511385
C    3.539518   -0.436363   -1.492054
C    4.887803   -0.336202   -1.124459
C    3.011762   -1.714625   -1.697455
C    5.678231   -1.468855   -0.958160
H    5.319279    0.649213   -0.961367
C    3.799098   -2.855461   -1.530387
H    1.970390   -1.827793   -1.987249
C    5.134833   -2.738686   -1.158769
H    6.719920   -1.362601   -0.668399
H    3.362572   -3.837155   -1.693311
H    5.748337   -3.625053   -1.027065
Cu   -0.970050    1.900594    0.898128
O   -2.597079    0.807586    1.440770
C   -3.230913    1.323911    0.469206
C   -4.660924    0.964467    0.205200
H   -5.295293    1.570751    0.860608
H   -4.929107    1.177591   -0.830657
H   -4.839492   -0.086680    0.439213
O   -2.622688    2.171831   -0.252467
O    0.176004    1.352154    2.347275
C    1.326770    0.842604    2.170519
C    2.299292    0.972371    3.312660
H    2.685055    1.995643    3.294902
H    1.791121    0.815526    4.266826
H    3.129412    0.272785    3.207743
O    1.699260    0.232448    1.136446
C   -2.120459    0.547910   -3.082814
H   -2.134762    0.117162   -4.087903
H   -2.924038    1.284731   -3.009064
H   -1.169064    1.050992   -2.921270
63
IM8-singlet Gsolv= -4843.700550
Cu   -1.811957   -0.299711    1.015696
O   -2.680849   -1.828710   -0.725028
C   -2.061216   -2.438008   -1.604696
C   -2.788493   -3.257806   -2.646860
H   -2.484959   -2.942991   -3.649052
H   -2.515162   -4.311516   -2.535908
H   -3.867794   -3.149512   -2.536542
O   -0.775616   -2.446649   -1.733111
C   -3.466534    1.697449   -0.488385
C   -1.689741    2.565157    0.306866
N   -2.375902    1.390048    0.215743
N   -2.291901    3.566275   -0.299877
N   -3.415914    3.001837   -0.790256
C   -0.395441    2.690945    1.000288
C    0.312902    3.892896    1.002355
C    1.228320    1.627130    2.219660
C    1.533571    3.933144    1.664967
H   -0.086312    4.765717    0.498182
C    2.003876    2.780078    2.286582
H    1.567076    0.696783    2.663403
H    2.112430    4.850687    1.689092
H    2.955689    2.767732    2.805690
N    0.050131    1.580125    1.596321
C   -4.364159    3.779781   -1.566783
H   -4.203784    3.613763   -2.634354
H   -5.379928    3.490683   -1.295382
H   -4.207965    4.830561   -1.328050
C    0.445345   -0.101124   -1.453375
H   -0.503986   -0.115472   -1.984528
H    0.457880    0.625292   -0.642626
C    1.642601   -0.065618   -2.370817
H    1.336090    0.549280   -3.231466
H    1.842395   -1.058124   -2.788363
C    2.911411    0.524124   -1.797467
C    4.143199   -0.095105   -2.021195
C    2.890189    1.724440   -1.079553
C    5.325310    0.465205   -1.540529
H    4.174499   -1.031984   -2.569698
C    4.067768    2.284812   -0.591970
H    1.945891    2.232924   -0.897775
C    5.291707    1.657392   -0.821529
H    6.271933   -0.034950   -1.723654
H    4.028224    3.216052   -0.034248
H    6.210325    2.095140   -0.442435
Cu    0.270053   -1.710119   -0.374172
O    1.633543   -1.028356    0.697154
C    2.721237   -1.695026    0.451273
C    3.894271   -1.265597    1.302660
H    3.706326   -1.544970    2.344429
H    4.813719   -1.742417    0.961584
H    4.001205   -0.178061    1.264097
O    2.795786   -2.597900   -0.384127
O   -0.208606   -3.149015    0.932791
C   -0.899351   -2.882762    1.954925
C   -1.102227   -3.994988    2.958774
H   -2.041616   -4.507223    2.723060
H   -0.291740   -4.723532    2.907352
H   -1.184299   -3.592083    3.970024
O   -1.461353   -1.778973    2.206493
C   -4.573133    0.786729   -0.872071
H   -4.228972   -0.246282   -0.796252
H   -5.431963    0.934414   -0.209298
H   -4.896590    0.984503   -1.897073
63
IM8-triplet Gsolv= -4843.702648
Cu   -1.401356   -0.488402    0.964099
O   -2.571648   -1.844309    0.191200
C   -2.319346   -2.472464   -0.890737
C   -3.437415   -3.327612   -1.437181
H   -4.000326   -2.735178   -2.166991
H   -3.033404   -4.201517   -1.951187
H   -4.121042   -3.636278   -0.645099
O   -1.252610   -2.404125   -1.541456
C   -3.469667    1.342540   -0.587578
C   -1.893371    2.257617    0.516685
N   -2.425700    1.051363    0.185815
N   -2.537866    3.275721   -0.000318
N   -3.530994    2.677538   -0.698939
C   -0.675789    2.278878    1.329730
C   -0.015260    3.426296    1.737886
C    0.907428    0.902776    2.315245
C    1.158305    3.278534    2.471235
H   -0.408427    4.402519    1.479440
C    1.633353    2.002924    2.753906
H    1.222828   -0.116240    2.501247
H    1.702756    4.154665    2.806385
H    2.553574    1.853628    3.305717
N   -0.229754    1.044407    1.630359
C   -4.510744    3.468847   -1.424081
H   -4.675624    3.029641   -2.408395
H   -5.449589    3.503723   -0.867885
H   -4.106508    4.473486   -1.533923
C    0.316654    0.041166   -1.937242
H   -0.436195   -0.243885   -2.683291
H   -0.119346    0.851011   -1.337763
C    1.591686    0.519934   -2.639963
H    1.320051    1.124582   -3.521242
H    2.150805   -0.340814   -3.023624
C    2.527321    1.359927   -1.799584
C    3.881673    1.032521   -1.685991
C    2.076999    2.516857   -1.153568
C    4.757786    1.821134   -0.943341
H    4.251444    0.135948   -2.177524
C    2.949139    3.315309   -0.416782
H    1.030929    2.803739   -1.233037
C    4.294332    2.968940   -0.303428
H    5.804003    1.538043   -0.865683
H    2.576611    4.212925    0.068468
H    4.973722    3.589075    0.273975
Cu    0.473053   -1.579533   -0.780334
O    2.217590   -1.227038    0.119394
C    3.045125   -1.933627   -0.551754
C    4.466846   -1.975238   -0.019061
H    4.521313   -2.723886    0.779636
H    5.170656   -2.259346   -0.804072
H    4.751748   -1.010454    0.406553
O    2.735188   -2.592510   -1.563097
O    0.262203   -3.106525    0.701596
C   -0.041859   -2.809819    1.871064
C    0.278725   -3.766641    2.994386
H   -0.577659   -3.871272    3.664732
H    0.571596   -4.741597    2.603713
H    1.108381   -3.354329    3.578380
O   -0.599516   -1.711397    2.231164
C   -4.396932    0.390109   -1.244251
H   -4.400198   -0.546429   -0.687651
H   -5.408347    0.798938   -1.285249
H   -4.062341    0.189992   -2.267202
63
IM9-singlet Gsolv= -4843.738967
Cu    0.933282   -1.425571   -0.343950
O    1.230646   -2.085090    1.598053
C    0.414189   -2.016933    2.544925
C    0.935582   -2.078972    3.961323
H    0.967105   -1.058540    4.359860
H    0.265873   -2.662634    4.596599
H    1.942974   -2.495537    3.991648
O   -0.846827   -1.853505    2.420556
C    4.127697   -0.687384   -0.394077
C    2.729785    0.765220   -1.043757
N    2.845372   -0.547833   -0.711919
N    3.856258    1.442397   -0.951344
N    4.736741    0.503202   -0.541282
C    1.431487    1.333071   -1.432763
C    1.306502    2.593332   -2.010007
C   -0.834547    0.964465   -1.548721
C    0.036923    3.037713   -2.358682
H    2.187199    3.201410   -2.183154
C   -1.055403    2.207680   -2.129457
H   -1.651614    0.275574   -1.360379
H   -0.096411    4.017226   -2.805591
H   -2.061649    2.514218   -2.391521
N    0.379521    0.533962   -1.194726
C    6.117571    0.863753   -0.284965
H    6.172184    1.510464    0.593001
H    6.694963   -0.042460   -0.106749
H    6.518129    1.385264   -1.155073
C    1.704003    1.373897    2.187899
H    2.219303    0.480564    2.527440
H    2.322305    2.234326    1.944064
C    0.373483    1.377887    2.074021
H   -0.176410    0.476543    2.338181
H   -3.399430    1.438165   -0.143519
C   -0.476434    2.486469    1.602190
C   -1.870152    2.330268    1.657482
C    0.037912    3.683671    1.089159
C   -2.722711    3.341984    1.220621
H   -2.287337    1.403619    2.045043
C   -0.813376    4.689257    0.640944
H    1.111814    3.830110    1.022694
C   -2.195411    4.524045    0.702104
H   -3.799820    3.215098    1.296277
H   -0.393826    5.605775    0.237110
H   -2.856852    5.311561    0.354702
Cu   -1.561869   -1.870883    0.669589
O   -4.013734    0.929005   -0.699627
C   -4.339701   -0.189446   -0.037747
C   -5.223282   -1.091910   -0.838722
H   -4.574256   -1.654258   -1.517822
H   -5.735971   -1.790888   -0.178121
H   -5.943083   -0.522603   -1.429438
O   -3.922356   -0.422654    1.081485
O   -2.151262   -2.086687   -1.117995
C   -1.308074   -2.428201   -2.020917
C   -1.896010   -2.686798   -3.388572
H   -1.175434   -3.181316   -4.040772
H   -2.805044   -3.287655   -3.308811
H   -2.172865   -1.724543   -3.833329
O   -0.073634   -2.526974   -1.855691
C    4.786729   -1.937247    0.064138
H    5.650972   -2.179355   -0.560264
H    5.129579   -1.837190    1.098059
H    4.068149   -2.755570    0.008483
63
IM9-triplet Gsolv= -4843.683265
Cu    1.549709    0.685199    0.786899
O    2.962641    1.902375    0.315943
C    3.109136    2.364152   -0.880756
C    4.245247    3.362611   -1.014397
H    4.287369    3.768381   -2.026050
H    4.119174    4.177038   -0.295169
H    5.193992    2.867017   -0.784405
O    2.436663    2.039676   -1.864604
C    3.565179   -1.440948   -0.405157
C    1.964987   -2.114931    0.829052
N    2.508140   -1.000559    0.274312
N    2.615698   -3.216647    0.540799
N    3.629252   -2.770468   -0.237420
C    0.744224   -1.972588    1.623986
C    0.047991   -3.026385    2.195773
C   -0.781194   -0.417224    2.408762
C   -1.111727   -2.735988    2.908057
H    0.408049   -4.042111    2.081367
C   -1.533786   -1.415600    3.014986
H   -1.074835    0.624077    2.443471
H   -1.681633   -3.535627    3.368663
H   -2.436957   -1.153534    3.552667
N    0.335799   -0.693256    1.729959
C    4.598714   -3.702277   -0.790845
H    4.433024   -3.822093   -1.863074
H    5.608417   -3.334428   -0.606288
H    4.458019   -4.656097   -0.285829
C   -0.195743   -0.876714   -2.038686
H    0.598683   -0.844321   -2.792864
H    0.088450   -1.558185   -1.227702
C   -1.505707   -1.135468   -2.604919
H   -1.668928   -0.887322   -3.653940
H   -3.387148    0.244569   -0.403864
C   -2.635781   -1.615904   -1.891344
C   -3.879223   -1.839516   -2.547735
C   -2.603344   -1.860044   -0.486266
C   -4.993658   -2.280657   -1.857820
H   -3.944312   -1.656111   -3.618003
C   -3.732976   -2.300248    0.195657
H   -1.678914   -1.701150    0.059385
C   -4.937489   -2.516549   -0.475781
H   -5.925196   -2.441861   -2.394199
H   -3.671670   -2.470852    1.267498
H   -5.816332   -2.857472    0.062306
Cu   -0.328306    0.904188   -1.224664
O   -3.141484    1.524151    1.511572
C   -3.569745    1.926723    0.448098
C   -3.980467    3.339587    0.157184
H   -4.062923    3.906025    1.083994
H   -3.215534    3.793738   -0.479617
H   -4.928329    3.361226   -0.385387
O   -3.728194    1.134819   -0.615571
O   -0.666731    2.604790   -0.368884
C   -0.291801    2.883661    0.801395
C   -0.834939    4.133566    1.444519
H   -0.076647    4.602459    2.074170
H   -1.191414    4.838003    0.692396
H   -1.677256    3.844785    2.081334
O    0.490078    2.177221    1.509504
C    4.505470   -0.627909   -1.212668
H    5.194664   -0.088892   -0.556658
H    5.084205   -1.257053   -1.889902
H    3.937076    0.101736   -1.792908
71
TS1-triplet Gsolv= -5072.669317
Cu   -0.328451   -1.115455    1.108089
O   -0.882068    1.835504    1.549611
C   -1.363236    1.110236    2.467889
C   -2.033274    1.788057    3.628917
H   -2.155647    1.113560    4.476305
H   -1.467103    2.674019    3.923253
H   -3.019847    2.121897    3.288817
O   -1.320992   -0.156753    2.466695
O    0.656730   -3.984754    1.230506
C    0.777034   -3.428837    2.386654
C    1.144768   -4.329878    3.525423
H    0.599164   -5.272745    3.451372
H    2.214021   -4.555314    3.452927
H    0.945392   -3.846765    4.481633
O    0.625949   -2.199609    2.580260
C    2.087756   -1.686340   -0.751552
C   -0.054403   -1.972802   -1.482329
N    0.706503   -2.016679   -0.312319
H    0.636807   -3.168777    0.441847
N    0.582719   -1.773434   -2.577537
N    1.907911   -1.534918   -2.235383
C   -1.510917   -1.987759   -1.337387
C   -2.416983   -2.359159   -2.320460
C   -3.214112   -1.514350    0.171896
C   -3.772386   -2.303025   -2.017513
H   -2.060046   -2.688458   -3.289049
C   -4.179191   -1.881876   -0.753887
H   -3.469618   -1.152966    1.160197
H   -4.507545   -2.591128   -2.761382
H   -5.228008   -1.829463   -0.487496
N   -1.910322   -1.568301   -0.120003
C    2.850593   -2.136788   -3.159396
H    2.573119   -1.831217   -4.170995
H    3.855281   -1.762609   -2.952611
H    2.864324   -3.235510   -3.116752
C    2.515712   -0.337552   -0.151585
H    1.710778    0.377093   -0.353018
H    2.596368   -0.457003    0.937030
C    3.826733    0.230248   -0.707158
H    3.730321    0.332893   -1.794300
H    4.655515   -0.459343   -0.517036
C    4.147025    1.576588   -0.102393
C    5.183608    1.725594    0.822101
C    3.383868    2.701237   -0.439116
C    5.456516    2.966647    1.396874
H    5.784486    0.860862    1.093726
C    3.653273    3.941353    0.132986
H    2.559566    2.594138   -1.140206
C    4.692430    4.079032    1.053435
H    6.268128    3.063018    2.112450
H    3.052138    4.803877   -0.141236
H    4.903819    5.046665    1.498838
O   -1.592692    1.177360   -2.308306
C   -0.357005    1.447566   -2.347339
C    0.454738    1.343106   -3.596660
H    0.741210    2.350294   -3.915459
H    1.365994    0.779837   -3.378599
H   -0.107909    0.853701   -4.391396
O    0.190659    1.843121   -1.262852
Cu   -1.525496    1.632739   -0.316333
O   -3.362313    1.466375    0.245379
C   -3.765749    2.690510    0.158362
C   -5.197929    2.945138    0.560654
H   -5.392227    2.514960    1.546835
H   -5.415558    4.013602    0.571828
H   -5.865140    2.448512   -0.151006
O   -3.022556    3.599592   -0.245013
C    3.051529   -2.810371   -0.368808
H    4.055790   -2.622651   -0.755165
H    3.122011   -2.875439    0.720551
H    2.707075   -3.773575   -0.754024
63
TS2-triplet Gsolv= -4843.666029
Cu   -1.503095   -0.385422   -1.302473
O    0.406397   -2.040081   -1.827399
C    1.181635   -2.479665   -0.967519
C    2.448562   -3.204555   -1.372892
H    2.312767   -4.277198   -1.197373
H    2.663217   -3.044126   -2.430239
H    3.297089   -2.878772   -0.765988
O    0.998635   -2.386111    0.306716
C    0.616275    1.586106   -2.031173
C   -0.940559    2.442058   -0.816372
N   -0.574081    1.294942   -1.428252
N   -0.132111    3.459884   -1.062865
N    0.784962    2.942644   -1.903925
C   -2.127635    2.553070    0.051136
C   -2.434160    3.744991    0.708324
C   -3.948014    1.488633    0.949531
C   -3.563752    3.778627    1.516644
H   -1.800765    4.616034    0.584786
C   -4.339602    2.630211    1.641782
H   -4.518736    0.567870    1.027321
H   -3.832420    4.688817    2.042820
H   -5.227099    2.613765    2.264400
N   -2.867260    1.445154    0.169472
C    1.940552    3.726491   -2.278582
H    2.708386    3.669118   -1.500407
H    2.344002    3.353371   -3.219631
H    1.625045    4.761884   -2.405570
C    1.936631    0.923831   -0.463889
H    1.876119    1.830966    0.137126
H    1.327423    0.108640   -0.085715
C    3.304217    0.558868   -0.966808
H    3.718490    1.360641   -1.587439
H    3.244401   -0.341282   -1.588991
C    4.236100    0.306537    0.206766
C    3.960275   -0.719079    1.120395
C    5.362923    1.105285    0.413501
C    4.802635   -0.946000    2.205123
H    3.075566   -1.337181    0.982012
C    6.206545    0.879504    1.500658
H    5.583796    1.909354   -0.284094
C    5.929681   -0.147547    2.399374
H    4.577926   -1.748189    2.902431
H    7.080364    1.508552    1.644226
H    6.585822   -0.324559    3.246317
Cu   -0.689580   -1.793143    0.996094
O   -2.103435   -1.038962    2.219104
C   -1.268022   -0.154643    2.580932
C   -1.652717    0.962661    3.497966
H   -0.931323    1.032666    4.316110
H   -1.613855    1.903163    2.938753
H   -2.657684    0.818300    3.894039
O   -0.082660   -0.236984    2.126290
O   -1.759771   -3.195055    0.199501
C   -2.556386   -2.989561   -0.766480
C   -3.445601   -4.143720   -1.157629
H   -2.926306   -5.093920   -1.021303
H   -4.323355   -4.142341   -0.502267
H   -3.784224   -4.041829   -2.189350
O   -2.690927   -1.904901   -1.390460
C    1.144724    0.806483   -3.195091
H    1.071590   -0.259668   -2.971336
H    0.536682    1.029571   -4.078144
H    2.182326    1.061617   -3.412706
63
TS3-singlet Gsolv= -4843.672846
Cu   -0.525366   -0.867410   -1.369726
O    0.294803   -2.311212    1.872214
C   -0.927314   -2.529682    1.606728
C   -1.288237   -3.754655    0.812383
H   -1.459610   -3.441316   -0.224367
H   -0.491945   -4.499357    0.833216
H   -2.220811   -4.179752    1.189030
O   -1.850886   -1.745208    1.977558
C    2.271515   -1.942259   -0.965761
C    2.162958    0.145140   -1.376418
N    1.394351   -0.955713   -1.144620
N    3.452759   -0.105122   -1.345439
N    3.503851   -1.426579   -1.072518
C    1.568617    1.473419   -1.582011
C    2.347413    2.599545   -1.837507
C   -0.373189    2.698565   -1.584321
C    1.704664    3.824257   -1.965603
H    3.424784    2.512068   -1.919366
C    0.320113    3.878747   -1.832872
H   -1.448907    2.685348   -1.441671
H    2.277809    4.724726   -2.161107
H   -0.217270    4.816636   -1.917983
N    0.235993    1.515823   -1.462896
C    4.778939   -2.105520   -0.930475
H    5.544010   -1.343195   -0.793719
H    4.750798   -2.755878   -0.055370
H    4.997085   -2.693526   -1.824640
C   -0.603259    0.976690    2.039948
H   -0.478847    1.697320    1.235864
H   -1.430716    1.174546    2.718367
C    0.512057    0.229497    2.491587
H    0.381911   -1.004731    2.127526
H    0.436269   -0.040191    3.552111
C    1.907422    0.610710    2.089697
C    2.940109   -0.329724    2.223973
C    2.241229    1.899690    1.657550
C    4.259307    0.008328    1.943139
H    2.703376   -1.335604    2.559701
C    3.562455    2.238532    1.371811
H    1.468486    2.657047    1.559267
C    4.577051    1.296728    1.514621
H    5.041581   -0.736693    2.056556
H    3.796136    3.246625    1.041930
H    5.606709    1.562650    1.295502
Cu   -2.061256   -0.133475    0.902449
O   -2.600292    1.591156    0.247650
C   -3.423418    2.164282    1.060846
C   -3.913718    3.521739    0.593704
H   -4.355233    3.437218   -0.403577
H   -4.649196    3.933018    1.286543
H   -3.063537    4.207399    0.517927
O   -3.786799    1.684163    2.141378
O   -3.494359   -1.135734   -0.294904
C   -3.329415   -1.335528   -1.517263
C   -4.524287   -1.713732   -2.365368
H   -4.278295   -2.559530   -3.012358
H   -5.386571   -1.958568   -1.744300
H   -4.781089   -0.868279   -3.012210
O   -2.221661   -1.235447   -2.140252
C    1.961773   -3.362262   -0.675890
H    0.994209   -3.612432   -1.114802
H    2.726283   -4.023956   -1.087762
H    1.892766   -3.511610    0.404897
63
TS3-triplet Gsolv= -4843.661464
Cu   -1.841014   -0.309900    0.645876
O   -3.495814   -0.718676   -0.242861
C   -3.588827   -0.870818   -1.522924
C   -4.984184   -1.253782   -1.986025
H   -4.989184   -1.480383   -3.053119
H   -5.350543   -2.116223   -1.422135
H   -5.669582   -0.421682   -1.793085
O   -2.677255   -0.703500   -2.337434
C   -2.500075    2.619961   -0.410805
C   -0.952150    2.366363    1.028796
N   -1.858332    1.681991    0.284008
N   -0.986786    3.663893    0.841601
N   -1.975218    3.807417   -0.071639
C   -0.053207    1.610873    1.901357
C    0.966224    2.171669    2.655206
C    0.479200   -0.528781    2.603168
C    1.768829    1.320350    3.408167
H    1.128435    3.242959    2.639694
C    1.527484   -0.048645    3.377885
H    0.240399   -1.583857    2.547899
H    2.578622    1.723873    4.006384
H    2.136971   -0.742125    3.944743
N   -0.295869    0.286690    1.882479
C   -2.338301    5.127715   -0.562148
H   -2.100538    5.209913   -1.624016
H   -3.403005    5.301999   -0.401594
H   -1.757316    5.853898    0.003004
C    0.587399    0.043785   -1.781624
H   -0.202794   -0.111127   -2.518089
H    0.325725    0.803148   -1.038473
C    1.960504    0.045576   -2.260926
H    2.077070    0.004475   -3.350060
H    2.556515   -1.191662   -1.987272
C    2.976005    0.882445   -1.585843
C    4.055144    1.426146   -2.302637
C    2.940353    1.100731   -0.197032
C    5.042415    2.171977   -1.666474
H    4.111433    1.263687   -3.376664
C    3.927217    1.848146    0.438676
H    2.139061    0.660247    0.389512
C    4.984520    2.391136   -0.290185
H    5.860303    2.587344   -2.249116
H    3.873267    2.001770    1.513207
H    5.754638    2.972889    0.207380
Cu    0.333879   -1.615176   -0.674538
O    2.167015   -2.254429    0.224483
C    3.188120   -2.446102   -0.464673
C    4.421016   -3.042860    0.167333
H    4.177598   -3.531197    1.111728
H    4.896777   -3.752642   -0.513306
H    5.135818   -2.235061    0.358311
O    3.290320   -2.142805   -1.710563
O   -0.834617   -3.153688   -0.122057
C   -1.584652   -3.125654    0.882585
C   -2.168856   -4.420605    1.390057
H   -3.210377   -4.483423    1.057149
H   -1.621111   -5.278940    0.999941
H   -2.168520   -4.437359    2.482088
O   -1.916050   -2.071131    1.515877
C   -3.595789    2.410583   -1.386660
H   -4.500063    2.085910   -0.865105
H   -3.814812    3.326808   -1.935652
H   -3.303551    1.626592   -2.088515
40
TS4-doublet Gsolv= -877.644308
C   -0.441079    1.752791   -0.652573
C   -2.084235    0.562531   -0.016731
N   -1.425598    0.941244   -1.123389
N   -1.656474    1.127567    1.113761
N   -0.678620    1.948427    0.693144
C   -3.210437   -0.396619   -0.009215
C   -3.875636   -0.695545    1.183363
C   -4.559472   -1.814860   -1.197641
C   -4.927336   -1.601116    1.151289
H   -3.568452   -0.222978    2.109307
C   -5.281773   -2.176537   -0.065046
H   -4.808312   -2.244964   -2.165395
H   -5.462464   -1.852569    2.061547
H   -6.096681   -2.888231   -0.139035
N   -3.544540   -0.947152   -1.183868
C    0.119225    2.661127    1.664766
H    0.811613    1.978918    2.167924
H    0.683464    3.448280    1.165282
H   -0.546190    3.110335    2.403518
C    1.150852    0.324917   -0.571119
H    0.764966   -0.238366    0.278738
H    0.993938   -0.168569   -1.528440
C    2.502070    0.961581   -0.376451
H    2.482809    1.657139    0.468949
H    2.782849    1.529790   -1.268575
C    3.536291   -0.117098   -0.115263
C    4.192897   -0.747222   -1.176953
C    3.810288   -0.539255    1.189364
C    5.108376   -1.769987   -0.940427
H    3.986195   -0.429411   -2.196079
C    4.725302   -1.561765    1.429075
H    3.303836   -0.058196    2.022869
C    5.377384   -2.180916    0.364081
H    5.613944   -2.245531   -1.775932
H    4.930997   -1.873751    2.448976
H    6.092293   -2.976961    0.549428
C    0.206189    2.802023   -1.509725
H   -0.500027    3.621053   -1.679620
H    1.106850    3.211960   -1.050931
H    0.471572    2.367147   -2.474829
31
CuAc-6-singlet Gsolv= -2436.495322
Cu    1.177452   -0.045664   -0.215217
O    2.874078    0.745690   -0.392875
C    3.864092    0.174150    0.210284
C    5.200207    0.867302   -0.011118
H    6.002456    0.353239    0.520502
H    5.431805    0.893766   -1.080615
H    5.142715    1.904951    0.332225
O    3.788491   -0.838128    0.911609
C   -0.798709   -2.254305   -0.082602
C   -1.718486   -0.331194    0.009084
N   -0.510786   -0.952329   -0.109604
N   -2.724021   -1.173758    0.106229
N   -2.125098   -2.383105    0.052013
C   -1.866998    1.134557    0.030879
C   -3.117834    1.732268    0.176988
C   -0.811617    3.166658   -0.080363
C   -3.185859    3.119882    0.191586
H   -4.008046    1.121648    0.277156
C   -2.012225    3.855256    0.060537
H    0.127257    3.703510   -0.185414
H   -4.142604    3.619047    0.304624
H   -2.021431    4.939394    0.067165
N   -0.733164    1.834851   -0.095571
C   -2.918773   -3.597001    0.091658
H   -3.355636   -3.788783   -0.890511
H   -2.280352   -4.431118    0.381009
H   -3.708407   -3.469188    0.831744
C    0.163905   -3.379639   -0.182780
H   -0.089739   -4.030845   -1.023524
H    1.167910   -2.979525   -0.331040
H    0.152671   -3.979545    0.731721
32
IM10s-singlet Gsolv= -2407.222714
Cu   -1.453589    0.275534    0.169437
C   -0.129001   -2.414850    0.392165
H   -0.918740   -2.852308    0.995421
H   -0.284547   -2.407888   -0.683669
C    0.986658   -1.947781    0.961846
H    1.092980   -2.022598    2.043245
H   -0.084285    1.917275   -1.313254
C    2.128237   -1.330621    0.262305
C    2.041396   -0.869686   -1.060004
C    3.344257   -1.180271    0.941909
C    3.143086   -0.296724   -1.685614
H    1.100287   -0.943429   -1.598587
C    4.449268   -0.611655    0.314617
H    3.422571   -1.519032    1.971764
C    4.353414   -0.169851   -1.003179
H    3.055141    0.060541   -2.707216
H    5.384181   -0.509086    0.857246
H    5.211983    0.278463   -1.493653
O   -4.250282    0.825379    0.647164
C   -4.105517   -0.108564   -0.145353
C   -5.306583   -0.846496   -0.712059
H   -5.283107   -1.890726   -0.384352
H   -6.239656   -0.387631   -0.382314
H   -5.266325   -0.850531   -1.805307
O   -2.966546   -0.561618   -0.562611
O    0.761742    2.258861   -0.969935
C    0.933547    1.850903    0.271168
C    2.202504    2.311781    0.894004
H    2.321058    1.868271    1.880607
H    3.042201    2.037345    0.249904
H    2.184900    3.402837    0.975021
O    0.101068    1.166238    0.871712
32
IM10s-triplet Gsolv= -2407.169274
Cu    1.263985   -0.694820   -0.579773
C    0.134833   -2.315594   -0.588817
H    0.497811   -2.982935   -1.378069
H    0.345572   -2.788959    0.381970
C   -1.306529   -2.002950   -0.762318
H   -1.823429   -2.403602   -1.633557
H    1.276682    1.890260   -0.119777
C   -2.053995   -1.149252    0.078613
C   -1.486494   -0.522429    1.225576
C   -3.415438   -0.848706   -0.214276
C   -2.226672    0.356223    2.002501
H   -0.453044   -0.732149    1.489744
C   -4.145597    0.023420    0.572783
H   -3.877420   -1.312338   -1.082678
C   -3.559526    0.638961    1.687899
H   -1.764028    0.826762    2.865869
H   -5.180822    0.236349    0.320733
H   -4.135299    1.324357    2.302004
O    2.573319    0.840284   -0.203894
C    3.183668    0.123217    0.675032
C    4.296741    0.732212    1.468541
H    5.080433    1.072226    0.785532
H    3.919538    1.610369    2.000458
H    4.709953    0.016832    2.179178
O    2.826861   -1.069225    0.828589
O    0.405093    2.351840   -0.231150
C   -0.350906    1.680026   -1.068858
C   -1.671664    2.312574   -1.351124
H   -2.182074    1.778285   -2.150519
H   -2.274418    2.263882   -0.437774
H   -1.542019    3.365447   -1.611589
O   -0.010715    0.604448   -1.574972
15
IM1s-doublet Gsolv= -2097.183687
Cu   -0.000008   -0.001899   -0.013740
O   -1.654711   -1.085421   -0.018495
C   -2.318791    0.001335   -0.007923
C   -3.809719    0.001543    0.038806
H   -4.207249    0.902918   -0.429221
H   -4.207912   -0.890719   -0.445685
H   -4.118828   -0.007791    1.089394
O   -1.653360    1.086737   -0.006624
O    1.652426    1.085441   -0.018592
C    2.318822    0.000314   -0.007836
C    3.809751    0.003061    0.038710
H    4.209070   -0.897942   -0.428399
H    4.205971    0.895759   -0.446699
H    4.118918    0.014471    1.089240
O    1.655628   -1.086650   -0.006377
15
IM1s-quartet Gsolv= -2096.943362
Cu    0.000057    0.000024   -0.064364
O   -1.568401   -1.082561   -0.090835
C   -2.316536    0.003365   -0.073983
C   -3.757349   -0.002507    0.252232
H   -4.240088    0.897250   -0.135112
H   -4.239817   -0.887167   -0.168919
H   -3.901703   -0.023521    1.344715
O   -1.567259    1.087924   -0.056128
O    1.568407    1.082588   -0.091021
C    2.316526   -0.003376   -0.074259
C    3.757234    0.002426    0.252465
H    4.240204   -0.897078   -0.135194
H    4.239784    0.887348   -0.168035
H    3.901209    0.022832    1.345018
O    1.567191   -1.087926   -0.056346
56
IM2s-doublet Gsolv= -2975.487466
Cu   -1.250257    0.803526    0.541156
O   -0.598141    2.399092   -1.370723
C   -1.424398    3.055752   -0.719231
C   -1.850320    4.441320   -1.151486
H   -1.833234    5.128249   -0.301428
H   -1.204042    4.816257   -1.946041
H   -2.880917    4.399068   -1.519408
O   -1.995250    2.602059    0.344765
O   -1.135555    0.017214    3.236945
C   -0.195944    0.799222    3.019262
C    0.787286    1.161858    4.112594
H    0.517519    0.682482    5.054261
H    1.792752    0.845560    3.816838
H    0.813868    2.247244    4.245971
O    0.040441    1.348196    1.876727
C    0.662520   -1.858617    0.624318
C   -1.403834   -1.900545   -0.404585
N   -0.690758   -1.228692    0.637375
H   -1.148172   -1.357363    1.547759
N   -0.776517   -2.880068   -0.936105
N    0.472918   -2.949428   -0.386329
C   -2.657796   -1.313984   -0.862695
C   -3.607243   -1.990623   -1.621461
C   -3.915270    0.633609   -0.877561
C   -4.748680   -1.303066   -2.009972
H   -3.445816   -3.028151   -1.889382
C   -4.909459    0.027841   -1.630225
H   -3.973223    1.668997   -0.561527
H   -5.509758   -1.801900   -2.600453
H   -5.789817    0.592400   -1.913279
N   -2.810802   -0.024569   -0.504762
C    0.966539   -4.295765   -0.166180
H    0.801786   -4.866666   -1.082271
H    2.039420   -4.260768    0.031531
H    0.464661   -4.807895    0.665833
C    1.672731   -0.845544    0.076623
H    1.268820   -0.454016   -0.865112
H    1.724064   -0.008099    0.780016
C    3.073874   -1.410615   -0.179687
H    3.006637   -2.241962   -0.889423
H    3.495861   -1.804258    0.751031
C    3.986245   -0.341632   -0.731249
C    4.713199    0.487483    0.128675
C    4.080345   -0.122488   -2.108798
C    5.517411    1.507761   -0.374075
H    4.647743    0.328889    1.202687
C    4.883271    0.896802   -2.616105
H    3.518788   -0.758874   -2.788815
C    5.605058    1.715558   -1.749503
H    6.077888    2.139756    0.308824
H    4.946700    1.050632   -3.689503
H    6.232916    2.509244   -2.143296
C    1.017234   -2.374111    2.012524
H    1.965355   -2.914629    2.001185
H    1.115605   -1.534578    2.704068
H    0.239590   -3.046365    2.386343
56
IM3s-doublet Gsolv= -2975.483267
C    0.606589   -1.086104    1.312617
C   -0.811502   -1.758099   -0.267275
N   -0.625508   -0.710117    0.601837
H   -1.984045   -0.616841    1.573634
N   -0.140159   -2.840373   -0.060672
N    0.682228   -2.568410    1.078044
C   -1.736080   -1.539404   -1.391565
C   -2.265912   -2.540229   -2.194482
C   -2.863695    0.113286   -2.569445
C   -3.128290   -2.174465   -3.221306
H   -2.003845   -3.575114   -2.008146
C   -3.435815   -0.829574   -3.411639
H   -3.062596    1.174002   -2.676585
H   -3.559812   -2.932286   -3.866556
H   -4.105674   -0.510637   -4.201259
N   -2.031233   -0.239603   -1.585260
C    0.296127   -3.460640    2.162844
H    0.394163   -4.488666    1.803887
H    0.975390   -3.329142    3.008118
H   -0.739254   -3.316422    2.509785
C    1.815681   -0.445488    0.600132
H    1.777383   -0.753077   -0.452856
H    1.693908    0.643521    0.623182
C    3.181009   -0.833177    1.179338
H    3.228181   -1.924500    1.264234
H    3.291650   -0.418677    2.186933
C    4.306861   -0.333531    0.307620
C    4.875627    0.925482    0.524041
C    4.767854   -1.096270   -0.770621
C    5.880107    1.409878   -0.311468
H    4.527928    1.530185    1.358555
C    5.772130   -0.616691   -1.608218
H    4.333648   -2.076842   -0.951914
C    6.332178    0.639514   -1.381123
H    6.311840    2.389149   -0.125274
H    6.119662   -1.225530   -2.438030
H    7.116492    1.014267   -2.032060
Cu   -1.085594    0.980144   -0.272880
O   -2.833999   -0.538331    2.128044
C   -3.461811    0.575236    1.818409
C   -4.731890    0.782720    2.588792
H   -5.198993    1.724451    2.302892
H   -5.417425   -0.046480    2.391820
H   -4.515054    0.784319    3.660657
O   -3.051675    1.370614    0.976592
O   -0.047007    2.457001    0.666959
C   -0.439866    3.244981   -0.246894
C   -0.111549    4.704805   -0.200166
H   -0.914736    5.221922    0.335582
H    0.823866    4.872345    0.335667
H   -0.052649    5.116919   -1.208828
O   -1.149262    2.768420   -1.188237
C    0.540898   -0.676090    2.777554
H    1.424077   -1.002143    3.332038
H    0.489718    0.415499    2.831022
H   -0.345263   -1.083347    3.269646
48
IM4s-doublet Gsolv= -2746.502226
Cu   -1.201423    1.197530    0.066864
O   -1.633179    2.991087   -0.314234
C   -2.508142    3.536314    0.464848
C   -2.865297    4.965680    0.087458
H   -3.593599    5.385454    0.783005
H   -1.964126    5.586704    0.084698
H   -3.276522    4.989237   -0.926674
O   -3.036286    2.990392    1.438292
C    0.650665   -0.908073    1.148460
C   -1.208749   -1.673792    0.187998
N   -0.583302   -0.551376    0.463512
N   -0.593573   -2.799715    0.613188
N    0.536572   -2.381419    1.167877
C   -2.501552   -1.731426   -0.522871
C   -3.115055   -2.950034   -0.803276
C   -4.197676   -0.546035   -1.506451
C   -4.334310   -2.933689   -1.471984
H   -2.646490   -3.880274   -0.503676
C   -4.888911   -1.710942   -1.831339
H   -4.598632    0.428892   -1.770277
H   -4.841849   -3.863344   -1.707238
H   -5.837357   -1.653088   -2.353383
N   -3.028734   -0.549119   -0.866785
C    1.240826   -3.278388    2.059613
H    1.330542   -4.252366    1.576102
H    2.233431   -2.885091    2.271204
H    0.690425   -3.387940    3.000506
C    1.834779   -0.428348    0.278279
H    1.667907   -0.794225   -0.740638
H    1.760210    0.664708    0.245951
C    3.240584   -0.832224    0.738221
H    3.359271   -1.917434    0.661629
H    3.392666   -0.554207    1.786208
C    4.286922   -0.160101   -0.119536
C    4.764555    1.113209    0.205471
C    4.762499   -0.778052   -1.279563
C    5.697878    1.752886   -0.606854
H    4.402447    1.604486    1.105629
C    5.695998   -0.141624   -2.094869
H    4.398856   -1.768376   -1.543365
C    6.166837    1.126488   -1.760416
H    6.061648    2.740133   -0.337091
H    6.057737   -0.638010   -2.990689
H    6.896394    1.622822   -2.393342
C    0.672292   -0.334728    2.567343
H    0.684010    0.756617    2.506666
H   -0.220636   -0.651310    3.112462
H    1.559045   -0.664907    3.113037
48
IM7s-doublet Gsolv= -2746.499146
Cu   -0.976811   -0.658719   -1.101377
O   -2.784932   -0.234602   -1.436904
C   -3.674793   -0.674187   -0.614904
C   -5.062027   -0.089282   -0.828736
H   -5.811019   -0.633677   -0.251337
H   -5.060746    0.957792   -0.506259
H   -5.328228   -0.103059   -1.889088
O   -3.475589   -1.483692    0.300339
C   -0.680249   -2.073226    2.233767
H   -1.457465   -1.935718    1.485925
H   -0.539391   -3.064235    2.654875
C    0.270012   -0.995654    2.618351
H    1.267521   -1.203144    2.191538
H    0.440846   -1.035516    3.705553
C   -0.108310    0.425843    2.248545
C    0.863197    1.429479    2.347894
C   -1.393640    0.786853    1.835319
C    0.561254    2.755683    2.056385
H    1.872248    1.162661    2.654463
C   -1.697936    2.116277    1.537076
H   -2.167848    0.032790    1.727860
C   -0.726521    3.105822    1.649969
H    1.333514    3.515248    2.136528
H   -2.702188    2.372885    1.211210
H   -0.964403    4.138940    1.414924
C    1.340988   -2.425757   -0.459288
C    1.876387   -0.372527   -0.670793
N    0.831109   -1.238635   -0.786484
N    2.990137   -0.954762   -0.280730
N    2.632253   -2.251156   -0.146459
C    1.743174    1.068166   -0.942997
C    2.811681    1.944497   -0.763466
C    0.349687    2.761570   -1.608664
C    2.607151    3.292663   -1.029123
H    3.770930    1.573987   -0.420241
C    1.352857    3.713833   -1.458783
H   -0.645196    3.049438   -1.937067
H    3.415470    4.004583   -0.898238
H    1.150016    4.757231   -1.672149
N    0.534563    1.463918   -1.360498
C    3.613150   -3.250462    0.231597
H    4.297735   -2.802871    0.951370
H    3.102301   -4.095827    0.691776
H    4.165301   -3.586245   -0.648786
C    0.625433   -3.725012   -0.429405
H    0.667743   -4.165825    0.570066
H   -0.418436   -3.565189   -0.702757
H    1.077581   -4.428079   -1.134992
32
IM8s-singlet Gsolv= -2407.188858
Cu   -1.416754   -0.100288    0.147370
C    0.455651   -0.157219   -0.341394
H    0.449392   -1.062291   -0.951650
H    0.595076    0.747895   -0.931791
C    1.298209   -0.238462    0.906069
H    1.032741   -1.119252    1.497914
H    1.153834    0.655438    1.517166
C    2.743100   -0.332686    0.449629
C    3.471854    0.829762    0.179823
C    3.345106   -1.576509    0.241416
C    4.785973    0.750032   -0.272929
H    3.006151    1.800214    0.332579
C    4.660002   -1.657207   -0.210654
H    2.781906   -2.484268    0.442445
C    5.383351   -0.494207   -0.468423
H    5.344627    1.659822   -0.471579
H    5.120545   -2.629278   -0.359889
H    6.408827   -0.556721   -0.819740
O   -3.409193   -0.644900    0.443965
C   -3.057432   -1.743786   -0.056024
C   -3.999370   -2.882483   -0.269203
H   -3.644059   -3.755640    0.285144
H   -5.004602   -2.618680    0.058713
H   -4.011663   -3.146668   -1.330339
O   -1.822072   -1.877997   -0.399513
O   -1.794101    2.076704   -1.362859
C   -1.466598    2.454237   -0.239937
C   -1.393525    3.909183    0.152066
H   -0.383064    4.147988    0.495435
H   -1.655492    4.545034   -0.693675
H   -2.078115    4.102413    0.982871
O   -1.148157    1.628497    0.724661
32
IM8s-triplet Gsolv= -2407.179186
Cu    2.187401    0.330772   -0.027686
C   -0.761644   -0.424999    0.798623
H   -0.486527   -1.438314    1.079666
H   -0.757861    0.333674    1.576199
C   -1.505890   -0.179134   -0.473855
H   -1.149294   -0.857417   -1.256387
H   -1.336648    0.845758   -0.820073
C   -2.996804   -0.394693   -0.257607
C   -3.817400    0.664563    0.140785
C   -3.561760   -1.665284   -0.402557
C   -5.174254    0.461311    0.382199
H   -3.388799    1.657100    0.258029
C   -4.918271   -1.871524   -0.162564
H   -2.932932   -2.497307   -0.710166
C   -5.729110   -0.808291    0.231221
H   -5.799382    1.296147    0.685729
H   -5.343207   -2.863600   -0.285406
H   -6.787030   -0.967811    0.417038
O    2.792895   -1.269096   -1.030231
C    3.289643   -1.714213    0.054352
C    4.023457   -3.012683    0.098188
H    3.880213   -3.497415    1.065130
H    3.697400   -3.665868   -0.711830
H    5.091789   -2.806392   -0.027009
O    3.161459   -0.991284    1.094243
O    1.615224    1.949824    0.964135
C    1.085277    2.372365   -0.113336
C    0.266529    3.619135   -0.134195
H   -0.737824    3.369884    0.225596
H    0.692050    4.364371    0.540077
H    0.188648    4.015634   -1.146781
O    1.247439    1.665536   -1.159953
56
TS1s-doublet Gsolv= -2975.485379
C    0.555747   -1.249678    1.234318
C   -0.907051   -1.730786   -0.401298
N   -0.691721   -0.776619    0.599662
H   -1.708066   -0.755470    1.377044
N   -0.243794   -2.825423   -0.308909
N    0.614721   -2.688437    0.804173
C   -1.833165   -1.375997   -1.482840
C   -2.403964   -2.279986   -2.369515
C   -2.915070    0.415440   -2.486219
C   -3.263578   -1.791025   -3.345518
H   -2.176297   -3.336046   -2.284780
C   -3.527542   -0.424774   -3.404781
H   -3.078083    1.487483   -2.491105
H   -3.727059   -2.470479   -4.052725
H   -4.194924   -0.011312   -4.151476
N   -2.084868   -0.054798   -1.550287
C    0.351816   -3.741081    1.774760
H    0.449023   -4.702015    1.263167
H    1.098422   -3.699731    2.570292
H   -0.652782   -3.686365    2.220845
C    1.752508   -0.531875    0.584576
H    1.684443   -0.692815   -0.499237
H    1.649080    0.544622    0.757074
C    3.123409   -1.014010    1.071780
H    3.154849   -2.107499    1.011213
H    3.266473   -0.736948    2.121509
C    4.235341   -0.421474    0.240973
C    4.846891    0.780009    0.611256
C    4.639701   -1.036473   -0.948627
C    5.838818    1.351823   -0.183343
H    4.543017    1.270063    1.533409
C    5.630790   -0.469097   -1.745820
H    4.171249   -1.970786   -1.249637
C    6.234398    0.728444   -1.365138
H    6.304817    2.284125    0.122719
H    5.934275   -0.963793   -2.664060
H    7.008716    1.171540   -1.984321
Cu   -1.100909    1.035267   -0.157674
O   -2.696649   -0.689307    2.078397
C   -3.274999    0.451529    1.940180
C   -4.497953    0.665769    2.797563
H   -4.951829    1.635983    2.594121
H   -5.224244   -0.129806    2.608301
H   -4.215873    0.606834    3.853090
O   -2.885433    1.347599    1.166619
O    0.086238    2.384371    0.782086
C   -0.289153    3.243753   -0.073533
C    0.149558    4.670940    0.030342
H   -0.522393    5.188971    0.722895
H    1.162684    4.729262    0.431924
H    0.094935    5.164560   -0.940800
O   -1.072746    2.865387   -0.999774
C    0.510875   -1.038283    2.740299
H    1.404374   -1.436130    3.226113
H    0.463331    0.035591    2.943315
H   -0.367685   -1.509057    3.186081
48
TS2s-doublet Gsolv= -2746.470434
Cu    0.682204    1.567661   -0.769782
O   -0.242226    3.178667   -0.446343
C   -1.490903    3.174657   -0.769876
C   -2.231022    4.452712   -0.412822
H   -3.257067    4.428941   -0.782704
H   -2.244266    4.574001    0.675324
H   -1.709604    5.319589   -0.829121
O   -2.087310    2.235695   -1.314956
C   -1.161266   -1.268829   -1.222838
H   -1.523504   -0.303318   -1.574958
H   -1.506796   -2.131775   -1.790793
C   -1.073798   -1.425393    0.266598
H   -0.474836   -0.606411    0.684307
H   -0.583078   -2.368029    0.530085
C   -2.460024   -1.376904    0.884690
C   -3.037924   -2.512069    1.456352
C   -3.188712   -0.180883    0.869032
C   -4.315264   -2.455728    2.013272
H   -2.481695   -3.446092    1.470262
C   -4.463629   -0.124442    1.424421
H   -2.756772    0.703228    0.401978
C   -5.031299   -1.261461    2.000138
H   -4.749257   -3.346516    2.458297
H   -5.017582    0.810021    1.408205
H   -6.025755   -1.215615    2.434049
C    0.839189   -1.079729   -2.034622
C    2.095762   -0.906201   -0.295238
N    1.372174   -0.170588   -1.168908
N    2.128242   -2.195857   -0.581793
N    1.402975   -2.287043   -1.715243
C    2.742386   -0.323089    0.893018
C    3.628996   -1.063881    1.672670
C    2.958565    1.518684    2.241795
C    4.190980   -0.455583    2.788199
H    3.867928   -2.086877    1.404899
C    3.852442    0.861580    3.081424
H    2.667686    2.547370    2.436736
H    4.885315   -1.002223    3.417863
H    4.268948    1.373332    3.941694
N    2.408941    0.944454    1.169952
C    1.100560   -3.580682   -2.285888
H    0.201212   -3.999312   -1.823674
H    0.945272   -3.477143   -3.359939
H    1.947968   -4.240923   -2.104318
C    0.419189   -0.732339   -3.431911
H   -0.059332    0.247945   -3.429966
H    1.304265   -0.690559   -4.074720
H   -0.278367   -1.465969   -3.837978
32
TS3s-singlet Gsolv= -2407.166333
Cu    1.515167    0.047086   -0.306644
C    0.062468   -1.588155   -0.949778
H    0.777957   -1.891550   -1.709960
H    0.200604   -1.996434    0.049457
C   -1.162096   -1.016060   -1.349726
H   -1.412042   -1.134504   -2.406020
H   -0.728124    0.171856   -1.333026
C   -2.314180   -0.918344   -0.404792
C   -2.111584   -0.688353    0.961633
C   -3.623179   -0.968988   -0.894650
C   -3.196229   -0.538000    1.820788
H   -1.101765   -0.618044    1.358746
C   -4.707183   -0.818751   -0.033993
H   -3.790340   -1.131187   -1.956142
C   -4.497660   -0.604009    1.326855
H   -3.022905   -0.360873    2.877988
H   -5.717679   -0.868530   -0.428401
H   -5.342784   -0.483071    1.997448
O    3.600219    0.742888    0.273711
C    3.775910   -0.489174    0.387440
C    5.095996   -1.073339    0.810783
H    5.476267   -1.727309    0.020638
H    5.823731   -0.288362    1.017083
H    4.953585   -1.687872    1.704206
O    2.814991   -1.308270    0.140218
O    0.259013    2.506227    0.894099
C   -0.357920    2.144791   -0.089982
C   -1.672358    2.732667   -0.530839
H   -2.418116    1.941906   -0.656887
H   -2.024725    3.457090    0.203156
H   -1.545512    3.224114   -1.500160
O    0.098291    1.181850   -0.891513
32
TS3s-triplet Gsolv= -2407.130688
Cu    1.502911   -0.335849   -0.258363
C    0.090242   -1.918025   -0.155191
H    0.659812   -2.689696   -0.675525
H    0.002052   -2.077205    0.920437
C   -1.068673   -1.409373   -0.874226
H   -1.212848   -1.804908   -1.884195
H   -0.639773   -0.210605   -1.186698
C   -2.310269   -0.955990   -0.217733
C   -2.355504   -0.613165    1.143955
C   -3.462032   -0.750862   -0.999303
C   -3.518582   -0.097013    1.704543
H   -1.475387   -0.741880    1.765665
C   -4.623760   -0.240886   -0.434731
H   -3.434261   -0.996500   -2.057700
C   -4.655790    0.091724    0.920432
H   -3.536676    0.161925    2.758849
H   -5.505647   -0.097554   -1.051682
H   -5.561156    0.497183    1.361350
O    3.157069    0.793715   -0.409443
C    3.788056   -0.083087    0.258667
C    5.224054    0.106553    0.629795
H    5.757784   -0.843886    0.569903
H    5.696177    0.850321   -0.012868
H    5.269408    0.455233    1.666797
O    3.148823   -1.117634    0.628086
O    0.252838    1.743571    0.911207
C   -0.293518    1.711259   -0.180394
C   -1.458342    2.577125   -0.565481
H   -1.184496    3.199701   -1.422256
H   -2.298432    1.945946   -0.872267
H   -1.757136    3.208133    0.271183
O    0.128879    0.877081   -1.134907
68
IM10H_singlet Gsolv= -5033.408253
Cu    0.241162    0.772214   -1.401868
O   -0.986265    3.419981   -1.462265
C   -1.677401    2.616744   -0.824990
C   -2.940125    3.077623   -0.119104
H   -2.743842    3.079304    0.957566
H   -3.217018    4.085309   -0.434095
H   -3.767797    2.388803   -0.312244
O   -1.411961    1.359941   -0.679827
O    2.022436   -2.066986   -2.252537
C    0.841263   -2.401091   -1.754940
C    0.661709   -3.870293   -1.528026
H    0.096509   -4.280950   -2.371255
H    1.617927   -4.388916   -1.458996
H    0.075057   -4.022542   -0.620262
O   -0.036689   -1.578388   -1.527310
C   -1.252487   -1.318149    2.255209
C    0.848878   -1.529187    1.662955
N   -0.163822   -2.257583    1.988930
H    2.056191   -1.086382   -2.351105
N    0.648692   -0.174395    1.710054
N   -0.593015   -0.011229    2.109392
C    2.176178   -1.934607    1.183112
C    2.636490   -3.240174    1.183740
C    4.135230   -1.144597    0.242168
C    3.912230   -3.487610    0.684570
H    2.005123   -4.034006    1.565076
C    4.673523   -2.425692    0.212913
H    4.690475   -0.286913   -0.119656
H    4.304621   -4.498412    0.667894
H    5.672220   -2.576952   -0.178666
N    2.908609   -0.904218    0.712716
C   -2.320662   -1.504558    1.153274
H   -1.808712   -1.422638    0.188977
H   -2.699470   -2.528093    1.248532
C   -3.478847   -0.503293    1.206726
H   -3.071562    0.508119    1.113531
H   -4.003878   -0.576949    2.164343
C   -4.453254   -0.754317    0.079324
C   -5.649393   -1.441964    0.299524
C   -4.150210   -0.332322   -1.221239
C   -6.528175   -1.700305   -0.751698
H   -5.896343   -1.775922    1.304608
C   -5.027427   -0.588281   -2.272194
H   -3.219651    0.205886   -1.389886
C   -6.219594   -1.274105   -2.041579
H   -7.455327   -2.233569   -0.561581
H   -4.781163   -0.249294   -3.274840
H   -6.903980   -1.472576   -2.861212
O    3.193043    1.631912   -0.603393
C    3.057754    1.238520   -1.793287
C    4.204279    1.423682   -2.745888
H    4.604411    0.436652   -3.000957
H    3.848922    1.884997   -3.670199
H    4.994419    2.027861   -2.301221
O    2.012682    0.660901   -2.243145
Cu    1.962793    0.948670    0.791908
O    1.447944    2.739588    1.265949
C    0.339521    3.240496    1.685127
C    0.212848    4.735113    1.490543
H   -0.186150    4.887611    0.481357
H   -0.486130    5.161220    2.212171
H    1.182076    5.232879    1.558039
O   -0.608185    2.619360    2.194880
H   -0.902763    0.982619    2.142859
C   -1.799889   -1.485809    3.671794
H   -2.516805   -0.693783    3.901007
H   -2.300798   -2.453180    3.757725
H   -0.983194   -1.439266    4.396666
68
IM10H-triplet Gsolv= -5033.408269
Cu    0.241146    0.772460   -1.401467
O   -0.987648    3.420111   -1.462208
C   -1.678138    2.616541   -0.824631
C   -2.940766    3.076810   -0.118203
H   -2.743718    3.079204    0.958337
H   -3.218645    4.084118   -0.433529
H   -3.768027    2.387232   -0.310369
O   -1.411839    1.359965   -0.679279
O    2.022335   -2.066839   -2.252963
C    0.841165   -2.400798   -1.755240
C    0.661491   -3.869964   -1.528264
H    0.096991   -4.280759   -2.371898
H    1.617689   -4.388527   -1.458504
H    0.074189   -4.022130   -0.620911
O   -0.036681   -1.577989   -1.527607
C   -1.252096   -1.319006    2.254313
C    0.849516   -1.529582    1.662749
N   -0.163282   -2.258223    1.987893
H    2.056185   -1.086274   -2.351566
N    0.649197   -0.174823    1.710344
N   -0.592864   -0.011959    2.108680
C    2.176925   -1.934661    1.182857
C    2.637301   -3.240207    1.182643
C    4.135738   -1.144033    0.241876
C    3.912890   -3.487315    0.682941
H    2.006062   -4.034273    1.563703
C    4.674016   -2.425099    0.211658
H    4.690882   -0.286094   -0.119498
H    4.305294   -4.498099    0.665524
H    5.672574   -2.576127   -0.180366
N    2.909230   -0.903964    0.712931
C   -2.320363   -1.505344    1.152590
H   -1.808673   -1.423014    0.188198
H   -2.699020   -2.528958    1.247602
C   -3.478751   -0.504300    1.206768
H   -3.071705    0.507276    1.114159
H   -4.003531   -0.578651    2.164475
C   -4.453438   -0.754753    0.079489
C   -5.649880   -1.441827    0.299756
C   -4.150478   -0.332544   -1.221041
C   -6.529044   -1.699413   -0.751342
H   -5.896789   -1.775926    1.304803
C   -5.028066   -0.587741   -2.271861
H   -3.219772    0.205386   -1.389740
C   -6.220540   -1.273020   -2.041168
H   -7.456432   -2.232244   -0.561163
H   -4.781872   -0.248564   -3.274460
H   -6.905224   -1.470905   -2.860694
O    3.192842    1.632769   -0.603135
C    3.057590    1.239450   -1.793065
C    4.203947    1.425340   -2.745753
H    4.605551    0.438598   -2.999652
H    3.848099    1.885140   -3.670618
H    4.993176    2.031076   -2.301579
O    2.012838    0.661247   -2.242799
Cu    1.963203    0.948562    0.792438
O    1.448002    2.739229    1.266927
C    0.339217    3.239968    1.685485
C    0.212303    4.734486    1.490394
H   -0.184849    4.886729    0.480447
H   -0.488136    5.160446    2.210691
H    1.181247    5.232576    1.559657
O   -0.608574    2.618624    2.194787
H   -0.902615    0.981819    2.143146
C   -1.799282   -1.486882    3.671030
H   -2.516438   -0.695013    3.900250
H   -2.299886   -2.454449    3.757040
H   -0.982422   -1.440008    4.395752
68
IM11H-singlet Gsolv= -5033.417949
Cu    0.259449    0.913935   -1.535778
O   -1.156693    3.534973   -1.384037
C   -1.882444    2.583348   -1.073343
C   -3.324389    2.822793   -0.658165
H   -3.382873    2.772501    0.433616
H   -3.659990    3.810651   -0.979131
H   -3.986284    2.053612   -1.064439
O   -1.514936    1.344784   -1.043364
O    2.110248   -2.012383   -2.192996
C    0.974862   -2.380498   -1.623865
C    0.846325   -3.858823   -1.410808
H    0.275794   -4.277213   -2.246850
H    1.820051   -4.347465   -1.372167
H    0.286905   -4.043749   -0.492007
O    0.091756   -1.585735   -1.327240
C   -1.017845   -1.292748    2.282756
C    1.063643   -1.461652    1.688029
N    0.107169   -2.184560    2.115448
H    2.118181   -1.025463   -2.282439
N    0.683003   -0.074091    1.563251
N   -0.504807    0.032700    1.923059
C    2.416643   -1.866849    1.277852
C    2.799769   -3.204727    1.273181
C    4.428664   -1.177295    0.430543
C    4.074218   -3.515195    0.810569
H    2.113587   -3.972827    1.611057
C    4.901930   -2.486750    0.375559
H    5.045429   -0.345146    0.102319
H    4.410783   -4.546029    0.785356
H    5.898671   -2.688323   -0.000341
N    3.213200   -0.867520    0.877007
C   -2.111902   -1.676058    1.253408
H   -1.622425   -1.765247    0.278360
H   -2.475872   -2.666793    1.543137
C   -3.273624   -0.680620    1.157701
H   -2.877901    0.299199    0.875046
H   -3.777319   -0.585813    2.124759
C   -4.260507   -1.138062    0.110013
C   -5.360118   -1.929796    0.450749
C   -4.055809   -0.809009   -1.234933
C   -6.242451   -2.381403   -0.529155
H   -5.527578   -2.191892    1.492905
C   -4.937888   -1.258105   -2.215214
H   -3.201945   -0.185506   -1.494424
C   -6.033512   -2.046548   -1.865611
H   -7.095064   -2.992971   -0.248039
H   -4.771749   -0.989514   -3.254855
H   -6.721934   -2.395642   -2.629615
O    3.089403    1.901033   -0.694272
C    3.081289    1.282913   -1.782224
C    4.336758    1.223315   -2.611169
H    4.620941    0.177271   -2.761320
H    4.145772    1.654524   -3.597907
H    5.154383    1.756578   -2.126713
O    2.055834    0.676080   -2.260467
Cu    1.790425    1.317154    0.700440
O    0.881471    3.167695    1.565037
C   -0.283367    3.529191    1.694185
C   -0.720804    4.955255    1.584080
H   -1.161917    5.071652    0.588041
H   -1.481612    5.190978    2.330613
H    0.134383    5.623342    1.682111
O   -1.285074    2.701047    1.930002
H   -0.998109    1.754916    1.892495
C   -1.506215   -1.268109    3.732010
H   -2.284502   -0.513292    3.855651
H   -1.912036   -2.249770    3.984019
H   -0.677497   -1.037210    4.406027
68
IM11H-triplet Gsolv= -5033.379141
Cu    0.631580    0.489110   -1.526269
O   -0.627926    2.994289   -1.364180
C   -1.492911    2.110983   -1.426597
C   -2.964615    2.486397   -1.478431
H   -3.500774    2.051820   -0.629766
H   -3.085497    3.570481   -1.465317
H   -3.420467    2.079090   -2.386066
O   -1.247042    0.844164   -1.467770
O    3.183903   -1.682400   -2.439790
C    2.085401   -2.348862   -2.120749
C    2.260322   -3.836005   -2.146610
H    2.188799   -4.174370   -3.185869
H    3.242650   -4.119662   -1.765378
H    1.471581   -4.313418   -1.565804
O    1.021002   -1.797690   -1.867300
C   -1.607352   -1.138547    2.355715
C    0.476990   -1.489532    1.834147
N   -0.545204   -2.158913    2.250700
H    3.005263   -0.715662   -2.358750
N    0.269603   -0.150148    1.691020
N   -0.971727    0.162082    2.037547
C    1.834733   -1.934031    1.483524
C    2.269265   -3.247757    1.546641
C    3.909025   -1.198687    0.748653
C    3.585842   -3.527877    1.191800
H    1.584533   -4.024431    1.866432
C    4.419902   -2.490098    0.792894
H    4.524093   -0.358891    0.444454
H    3.954646   -4.547163    1.227750
H    5.450943   -2.668321    0.512520
N    2.644764   -0.929388    1.081483
C   -2.667231   -1.467104    1.280653
H   -2.143596   -1.530729    0.320521
H   -3.073881   -2.460906    1.500447
C   -3.803005   -0.447346    1.160696
H   -3.361542    0.542692    1.000033
H   -4.376249   -0.402723    2.092299
C   -4.728843   -0.788967    0.016433
C   -6.035754   -1.224458    0.247108
C   -4.274200   -0.702398   -1.305995
C   -6.875106   -1.562124   -0.814514
H   -6.401409   -1.299570    1.268502
C   -5.110802   -1.037126   -2.367056
H   -3.259653   -0.355081   -1.495558
C   -6.415183   -1.469150   -2.125575
H   -7.889035   -1.897291   -0.615151
H   -4.745004   -0.958183   -3.387263
H   -7.067350   -1.730041   -2.953935
O    3.069764    1.849995    0.062607
C    3.320907    1.562917   -1.144979
C    4.604669    2.055727   -1.743918
H    5.217106    1.191422   -2.019849
H    4.388837    2.612585   -2.659295
H    5.154691    2.683037   -1.043575
O    2.553379    0.863800   -1.875974
Cu    1.664348    0.898253    0.954080
O    0.310760    2.462183    1.655200
C    0.022371    3.758587    1.343809
C   -1.434592    4.108842    1.447415
H   -1.663301    4.317675    2.498397
H   -1.634526    5.002599    0.858160
H   -2.076656    3.292266    1.112190
O    0.918925    4.524912    1.113999
H   -0.491408    1.902188    1.827731
C   -2.186143   -1.103182    3.770012
H   -2.901895   -0.283398    3.873149
H   -2.694864   -2.045491    3.993358
H   -1.384262   -0.954725    4.499052
68
IM1H-triplet Gsolv= -5033.407006
Cu   -0.452802   -1.261409    0.995791
O   -1.215072    1.663223    1.834315
C   -1.587100    0.759365    2.633557
C   -1.979219    1.155835    4.031698
H   -1.257914    0.730998    4.736278
H   -2.007040    2.239406    4.143708
H   -2.958569    0.731157    4.267981
O   -1.644365   -0.477723    2.356076
O    0.880206   -3.340985    2.212664
C    1.421144   -2.288765    2.583395
C    2.647532   -2.301468    3.467496
H    2.811331   -3.293492    3.890001
H    3.519034   -2.022768    2.864636
H    2.552297   -1.563357    4.267658
O    1.018452   -1.113808    2.227399
C    2.055278   -1.999479   -1.021519
C   -0.151810   -2.094692   -1.711851
N    0.651909   -2.194269   -0.530627
H    0.549056   -3.123700   -0.110115
N    0.499489   -1.965460   -2.800692
N    1.840628   -1.867743   -2.491181
C   -1.599237   -2.022483   -1.536634
C   -2.523166   -2.287284   -2.536546
C   -3.270160   -1.566629    0.007233
C   -3.874195   -2.186205   -2.224192
H   -2.184164   -2.572206   -3.525400
C   -4.254125   -1.830324   -0.934416
H   -3.503531   -1.253692    1.016628
H   -4.623503   -2.389368   -2.981644
H   -5.297728   -1.745127   -0.656834
N   -1.969574   -1.660408   -0.291580
C    2.614734   -0.685346   -0.476218
H    1.880931    0.102247   -0.679351
H    2.694697   -0.766156    0.610845
C    3.968763   -0.286383   -1.073439
H    3.901584   -0.285924   -2.166677
H    4.732962   -1.018879   -0.791282
C    4.379083    1.081666   -0.584808
C    4.949498    1.240318    0.682507
C    4.145928    2.221144   -1.359337
C    5.276775    2.505080    1.164938
H    5.138961    0.361695    1.295161
C    4.471017    3.489046   -0.880625
H    3.704505    2.112068   -2.346864
C    5.036547    3.635099    0.384419
H    5.721272    2.608913    2.150598
H    4.283588    4.363211   -1.497610
H    5.291518    4.622057    0.758759
O   -1.374471    1.224783   -2.112657
C   -0.147750    1.520073   -2.001941
C    0.787177    1.476564   -3.167696
H    1.360441    2.405728   -3.212809
H    1.492018    0.650227   -3.022776
H    0.241972    1.324474   -4.099434
O    0.279148    1.846866   -0.845105
Cu   -1.549926    1.542550   -0.110458
O   -3.453716    1.360218    0.154360
C   -3.843497    2.587588    0.071289
C   -5.319506    2.825040    0.284730
H   -5.592465    2.518616    1.299284
H   -5.570781    3.876697    0.142995
H   -5.898433    2.209866   -0.410042
O   -3.054415    3.517782   -0.161172
H    2.398628   -2.478689   -3.080186
C    2.909862   -3.211729   -0.680878
H    3.894914   -3.123725   -1.145597
H    3.042264   -3.290307    0.401566
H    2.436522   -4.126954   -1.049594
68
IM2H-triplet Gsolv= -5033.395224
Cu    0.272529    1.281621    0.850679
O    0.833943   -1.614457    1.808840
C    1.213930   -0.725361    2.622414
C    1.768706   -1.175004    3.945050
H    1.789705   -0.362878    4.671746
H    1.189398   -2.017037    4.328819
H    2.791368   -1.527147    3.770173
O    1.171181    0.521302    2.395659
O   -0.920281    4.120396    0.923851
C   -1.211193    3.486161    2.029714
C   -1.818890    4.330502    3.100179
H   -1.289040    5.282361    3.175295
H   -2.855864    4.545403    2.821398
H   -1.802192    3.806175    4.054614
O   -1.019618    2.269578    2.185359
C   -2.013391    1.708549   -1.190089
C    0.160986    1.849639   -1.805346
N   -0.648965    2.029482   -0.701150
H   -0.702821    3.433322    0.198203
N   -0.401985    1.574420   -2.928191
N   -1.776576    1.419768   -2.638784
C    1.613088    1.840549   -1.580207
C    2.580425    2.086906   -2.542086
C    3.217795    1.482398    0.063868
C    3.916286    2.030419   -2.158612
H    2.286406    2.321981   -3.558086
C    4.241683    1.731830   -0.838590
H    3.407538    1.217069    1.096221
H    4.698673    2.222430   -2.885174
H    5.272590    1.682811   -0.509178
N    1.935248    1.535696   -0.307981
C   -2.534945    0.450826   -0.480687
H   -1.787621   -0.338031   -0.616138
H   -2.602039    0.664352    0.594140
C   -3.890843   -0.054176   -0.987318
H   -3.837531   -0.169518   -2.076322
H   -4.674345    0.680332   -0.774103
C   -4.251599   -1.373115   -0.348560
C   -5.111471   -1.428555    0.751618
C   -3.687101   -2.565276   -0.815559
C   -5.403090   -2.642936    1.371418
H   -5.557462   -0.509973    1.126064
C   -3.976669   -3.780514   -0.200892
H   -3.003251   -2.534136   -1.659828
C   -4.836981   -3.823542    0.896062
H   -6.074939   -2.665793    2.224721
H   -3.531748   -4.696458   -0.579517
H   -5.064081   -4.770966    1.375846
O    1.554026   -1.411059   -2.093202
C    0.318112   -1.685200   -2.116727
C   -0.477562   -1.715678   -3.380391
H   -0.925377   -2.706497   -3.499504
H   -1.284737   -0.979973   -3.300083
H    0.146691   -1.484000   -4.243353
O   -0.247572   -1.943109   -1.001139
Cu    1.462475   -1.623588   -0.064855
O    3.299857   -1.414454    0.479589
C    3.694596   -2.642596    0.540885
C    5.121535   -2.854073    0.986193
H    5.276663   -2.384664    1.961896
H    5.358348   -3.916786    1.046913
H    5.799970   -2.368923    0.277824
O    2.948792   -3.590281    0.246631
H   -2.311826    2.028743   -3.251651
C   -2.977634    2.886056   -1.039929
H   -3.899955    2.690038   -1.595399
H   -3.249570    3.048164    0.007323
H   -2.529375    3.800896   -1.438165
60
IM3H-triplet Gsolv= -4804.424397
Cu    1.108671    0.545686   -1.438436
O   -1.728739    1.905329   -1.256495
C   -2.203997    1.894734   -0.117728
C   -3.667034    2.222528    0.117209
H   -4.099577    1.545694    0.857849
H   -3.741922    3.240310    0.516153
H   -4.231768    2.167807   -0.814588
O   -1.554152    1.626883    0.967557
C   -0.443311   -2.060434   -1.477287
C    1.623627   -2.150057   -0.641748
N    0.773565   -1.312863   -1.195127
N    1.171871   -3.417947   -0.487332
N   -0.065059   -3.373202   -0.950134
C    2.976534   -1.759939   -0.202666
C    3.823125   -2.666562    0.431306
C    4.517808   -0.072064   -0.056717
C    5.080384   -2.223464    0.826739
H    3.500847   -3.685981    0.609035
C    5.436406   -0.901809    0.582543
H    4.757249    0.967185   -0.262771
H    5.768172   -2.900480    1.322294
H    6.405066   -0.514955    0.878388
N    3.314651   -0.488222   -0.447715
C   -1.623010   -1.454648   -0.693181
H   -1.289738   -1.296393    0.337165
H   -1.817354   -0.468455   -1.123967
C   -2.896665   -2.306145   -0.713287
H   -2.691569   -3.282793   -0.258424
H   -3.213765   -2.489228   -1.744512
C   -4.023022   -1.633670    0.036892
C   -5.112010   -1.083670   -0.643904
C   -3.990837   -1.538440    1.432812
C   -6.150984   -0.464713    0.049748
H   -5.149633   -1.147123   -1.728655
C   -5.023711   -0.916773    2.129443
H   -3.151144   -1.963613    1.977715
C   -6.110537   -0.379866    1.439078
H   -6.991390   -0.047671   -0.497479
H   -4.983873   -0.856661    3.213214
H   -6.918780    0.101203    1.981620
Cu    0.339355    1.520229    1.056116
O    2.126853    1.273174    1.977236
C    1.716069    0.144809    2.388281
C    2.594966   -0.738885    3.216914
H    2.492238   -0.441731    4.266231
H    2.293566   -1.782719    3.121260
H    3.639659   -0.614211    2.927252
O    0.525032   -0.196650    2.103927
O    0.702393    3.228229    0.202438
C    1.094443    3.346476   -0.994606
C    1.178130    4.746165   -1.548195
H    0.218097    4.981345   -2.020667
H    1.355154    5.472353   -0.753697
H    1.957519    4.817240   -2.308451
O    1.406472    2.398901   -1.766733
H   -0.589630   -4.231236   -1.061511
C   -0.699216   -2.133679   -2.986159
H   -1.533980   -2.804366   -3.203168
H   -0.939777   -1.134342   -3.358587
H    0.192560   -2.503360   -3.498616
60
IM6H-triplet Gsolv= -4804.411598
Cu    0.902037    0.578922   -1.525269
O   -1.303157    1.448183   -1.273862
C   -1.848743    1.677940   -0.183331
C   -3.309585    2.063416   -0.130114
H   -3.803798    1.581821    0.716006
H   -3.378454    3.146868    0.017503
H   -3.815266    1.802576   -1.060271
O   -1.260004    1.633842    0.960624
C   -0.471530   -2.002563   -1.942552
C    1.412484   -2.303807   -0.985181
N    0.608809   -1.340891   -1.527199
N    0.886486   -3.510284   -1.039785
N   -0.294439   -3.293051   -1.648863
C    2.744094   -2.038152   -0.408274
C    3.491400   -3.068594    0.164627
C    4.390666   -0.499667    0.003695
C    4.752297   -2.767788    0.663743
H    3.092640   -4.075615    0.208795
C    5.216732   -1.458693    0.580569
H    4.707993    0.536419   -0.066820
H    5.362133   -3.545035    1.112542
H    6.194121   -1.181006    0.958945
N    3.180364   -0.777521   -0.484267
C   -1.675820   -1.863407    1.014384
H   -0.810182   -2.494016    1.193298
H   -1.552608   -0.786875    1.077209
C   -2.971384   -2.488512    0.621062
H   -3.171688   -3.349246    1.277525
H   -2.898039   -2.921899   -0.389497
C   -4.152064   -1.545229    0.666188
C   -4.887622   -1.248959   -0.483373
C   -4.537844   -0.956661    1.876446
C   -5.988347   -0.393783   -0.427724
H   -4.599349   -1.696573   -1.431288
C   -5.636543   -0.104082    1.936960
H   -3.972817   -1.177240    2.779124
C   -6.367346    0.179847    0.782720
H   -6.548095   -0.176367   -1.332817
H   -5.924630    0.338904    2.885940
H   -7.224639    0.844708    0.828574
Cu    0.650658    1.603437    1.088000
O    2.500814    1.395103    1.863241
C    2.102610    0.331564    2.429519
C    3.025857   -0.527140    3.233595
H    2.626861   -0.637527    4.245824
H    3.067115   -1.522923    2.782390
H    4.027472   -0.099814    3.273209
O    0.879528    0.009918    2.293123
O    0.942874    3.273002    0.133963
C    1.329043    3.360457   -1.072382
C    1.521502    4.755563   -1.613736
H    0.548200    5.131374   -1.947700
H    1.893212    5.426120   -0.837025
H    2.200317    4.751308   -2.467457
O    1.538872    2.393420   -1.848943
H   -0.932763   -4.058532   -1.827109
C   -1.679999   -1.440827   -2.590303
H   -2.147194   -0.716105   -1.919556
H   -1.401347   -0.914413   -3.506955
H   -2.386471   -2.236392   -2.833176
60
IM8H-singlet Gsolv= -4804.423914
Cu   -1.964225    0.409649    0.928976
O   -3.091040   -1.066478   -0.937071
C   -2.557478   -1.893098   -1.683246
C   -3.354028   -2.624821   -2.741757
H   -2.907783   -2.456147   -3.725940
H   -3.321664   -3.700739   -2.546238
H   -4.390404   -2.285921   -2.744817
O   -1.305507   -2.217975   -1.656759
C   -3.048311    2.536017   -0.849670
C   -1.115887    3.040918   -0.095754
N   -2.081452    2.074987   -0.057324
N   -1.428943    4.059920   -0.867408
N   -2.648619    3.717942   -1.328500
C    0.155363    2.930861    0.642548
C    1.152786    3.898026    0.519686
C    1.423309    1.673151    2.078978
C    2.330752    3.718590    1.234911
H    1.004467    4.761711   -0.118559
C    2.472630    2.585410    2.030052
H    1.499812    0.762479    2.663502
H    3.129198    4.450247    1.165732
H    3.379806    2.403274    2.595335
N    0.283831    1.841035    1.406663
C    0.390664   -0.189970   -1.468191
H   -0.513655   -0.009967   -2.045960
H    0.572440    0.585552   -0.726470
C    1.582760   -0.559910   -2.315110
H    1.488223    0.040264   -3.233759
H    1.515669   -1.601101   -2.647916
C    2.941867   -0.288299   -1.710430
C    3.955944   -1.245697   -1.782836
C    3.229641    0.942357   -1.111069
C    5.225198   -0.985386   -1.269322
H    3.745466   -2.209096   -2.237827
C    4.494122    1.205104   -0.591390
H    2.460916    1.709368   -1.049341
C    5.498833    0.241293   -0.669397
H    5.998475   -1.745428   -1.333942
H    4.694756    2.166570   -0.127372
H    6.485806    0.445700   -0.265299
Cu   -0.231819   -1.591225   -0.267236
O    1.186220   -1.130147    0.857890
C    2.076472   -2.072947    0.776377
C    3.274106   -1.850683    1.671414
H    2.962190   -1.918153    2.718593
H    4.046122   -2.595472    1.475483
H    3.675184   -0.846542    1.507869
O    1.959758   -3.060407    0.048172
O   -1.131755   -2.741323    1.108405
C   -1.804637   -2.242678    2.050028
C   -2.343923   -3.190386    3.096958
H   -3.390195   -3.411579    2.859476
H   -1.784682   -4.126745    3.107302
H   -2.318123   -2.724908    4.084406
O   -2.096231   -1.019433    2.193416
H   -3.149780    4.328558   -1.962043
C   -4.349376    1.889258   -1.142401
H   -4.186938    0.826656   -1.340010
H   -5.008477    1.978333   -0.273305
H   -4.831647    2.365055   -1.998073
60
IM9H-singlet Gsolv= -4804.468774
Cu    0.062384   -0.753456   -1.363585
O   -2.676103   -1.721378    2.303474
C   -1.421947   -1.940981    2.690987
C   -1.142772   -1.423981    4.071295
H   -1.231514   -0.332834    4.067025
H   -1.880505   -1.814224    4.777535
H   -0.138532   -1.709121    4.382676
O   -0.600577   -2.494622    1.980056
C    3.198144   -2.265044   -0.938635
C    2.944180   -0.175552   -1.145931
N    2.261966   -1.348532   -1.142023
N    4.243415   -0.301704   -0.957172
N    4.379026   -1.636194   -0.827147
C    2.248968    1.113300   -1.275021
C    2.943031    2.316853   -1.246815
C    0.220518    2.205606   -1.468917
C    2.226858    3.504035   -1.329732
H    4.022092    2.311735   -1.148208
C    0.843044    3.446886   -1.440032
H   -0.859820    2.116096   -1.546071
H    2.743712    4.457390   -1.302027
H    0.242008    4.346751   -1.502786
N    0.905348    1.054367   -1.387558
C   -1.428318    2.224414    2.044589
H   -1.124093    3.127239    2.569415
H   -2.482975    2.119502    1.807672
C   -0.554120    1.274947    1.702110
H   -2.751766   -1.971526    1.351151
H   -0.923557    0.381575    1.195146
C    0.900901    1.305577    1.946699
C    1.615460    0.100682    1.989060
C    1.601128    2.507607    2.113227
C    2.990118    0.096193    2.206607
H    1.084599   -0.838223    1.851829
C    2.976006    2.502346    2.326120
H    1.071694    3.453835    2.048626
C    3.676151    1.297342    2.372329
H    3.528957   -0.846502    2.234057
H    3.505480    3.443424    2.442224
H    4.750484    1.296120    2.529602
Cu   -2.680959   -0.191831   -0.871011
O   -2.850129    1.598265   -1.399012
C   -3.545404    2.368528   -0.621934
C   -3.274747    3.847914   -0.818569
H   -3.157411    4.091794   -1.877185
H   -4.066302    4.455183   -0.376730
H   -2.329720    4.087052   -0.315460
O   -4.334009    1.976769    0.242489
O   -2.690445   -2.030594   -0.371799
C   -1.809377   -2.845452   -0.823134
C   -2.029435   -4.301963   -0.528847
H   -1.403354   -4.929282   -1.163365
H   -1.754429   -4.469894    0.517714
H   -3.081892   -4.565805   -0.650098
O   -0.794497   -2.498018   -1.466837
H    5.290589   -2.049121   -0.673312
C    3.002877   -3.733805   -0.838990
H    3.945029   -4.237064   -0.614748
H    2.281890   -3.958594   -0.049118
H    2.608208   -4.123862   -1.780733
68
TS1H-triplet Gsolv= -5033.397048
Cu    0.303402    1.331659    0.833446
O    1.035956   -1.477580    1.899163
C    1.529374   -0.536082    2.583441
C    2.293047   -0.894739    3.826954
H    2.452055   -0.029471    4.470250
H    1.770713   -1.684602    4.370763
H    3.262882   -1.294977    3.511814
O    1.431556    0.692198    2.283729
O   -0.704018    4.149761    0.707346
C   -0.875946    3.680802    1.893488
C   -1.296171    4.657581    2.948409
H   -0.741733    5.591793    2.837983
H   -2.358843    4.880512    2.805897
H   -1.147995    4.240801    3.944266
O   -0.732405    2.467832    2.185079
C   -2.198010    1.739759   -0.989474
C   -0.092128    1.843483   -1.844443
N   -0.785127    2.064883   -0.654326
H   -0.677165    3.265122   -0.029689
N   -0.787819    1.576302   -2.887529
N   -2.123852    1.480054   -2.459461
C    1.372044    1.799382   -1.770872
C    2.235025    1.984512   -2.840353
C    3.133682    1.450471   -0.297782
C    3.602389    1.898353   -2.601759
H    1.838244    2.195038   -3.826399
C    4.060092    1.633538   -1.314233
H    3.428683    1.216659    0.717559
H    4.306118    2.040913   -3.414902
H    5.118714    1.561183   -1.095549
N    1.819244    1.532200   -0.528606
C   -2.620434    0.455610   -0.262986
H   -1.892284   -0.323978   -0.510238
H   -2.555140    0.631842    0.818814
C   -4.029412   -0.032782   -0.623035
H   -4.133367   -0.035236   -1.713910
H   -4.779578    0.657793   -0.223295
C   -4.282165   -1.419946   -0.086439
C   -4.737495   -1.608694    1.222007
C   -4.014925   -2.547189   -0.869367
C   -4.920479   -2.890442    1.736882
H   -4.953440   -0.740958    1.841255
C   -4.197224   -3.830653   -0.359561
H   -3.658963   -2.414680   -1.888153
C   -4.649665   -4.006539    0.947179
H   -5.277870   -3.017592    2.754754
H   -3.987606   -4.694401   -0.984113
H   -4.793781   -5.006333    1.345769
O    1.361626   -1.578662   -2.064095
C    0.119984   -1.780985   -1.925310
C   -0.825181   -1.803427   -3.082949
H   -1.321820   -2.777157   -3.121685
H   -1.592512   -1.037068   -2.932224
H   -0.300147   -1.617921   -4.020057
O   -0.317541   -1.966821   -0.739629
Cu    1.490965   -1.674088   -0.017795
O    3.382492   -1.484130    0.319686
C    3.732447   -2.723766    0.409625
C    5.189976   -2.983924    0.699860
H    5.491815   -2.440994    1.599829
H    5.377110   -4.050168    0.830822
H    5.797101   -2.607637   -0.129307
O    2.915490   -3.647006    0.255714
H   -2.698200    2.111849   -3.011349
C   -3.143427    2.902239   -0.696965
H   -4.128137    2.699152   -1.127644
H   -3.272454    3.043903    0.380053
H   -2.763791    3.828841   -1.135569
60
TS2H-triplet Gsolv= -4804.387052
Cu    0.925155    0.510573   -1.393151
O   -1.244796    1.595869   -1.372624
C   -1.863482    1.844401   -0.324669
C   -3.345479    2.140825   -0.398510
H   -3.740939    2.496335    0.553113
H   -3.531358    2.882392   -1.179793
H   -3.871687    1.223325   -0.682873
O   -1.349230    1.839035    0.854211
C   -0.680750   -2.009955   -1.431020
C    1.369257   -2.341805   -0.858075
N    0.508848   -1.367687   -1.238584
N    0.851656   -3.559759   -0.896188
N   -0.394576   -3.346414   -1.353003
C    2.750899   -2.079295   -0.412131
C    3.562531   -3.110848    0.061887
C    4.385397   -0.513368   -0.055591
C    4.845462   -2.794125    0.490756
H    3.191429   -4.128835    0.094324
C    5.269282   -1.469895    0.433926
H    4.673406    0.532413   -0.112189
H    5.503277   -3.570754    0.867097
H    6.261165   -1.179985    0.762235
N    3.152604   -0.805652   -0.471603
C   -1.526976   -1.729649    0.498509
H   -0.681817   -2.164700    1.026213
H   -1.541679   -0.643299    0.527040
C   -2.840524   -2.456800    0.631122
H   -2.819575   -3.025389    1.570722
H   -2.947003   -3.214426   -0.157874
C   -4.049525   -1.549661    0.634743
C   -4.963923   -1.538623   -0.420568
C   -4.272118   -0.694875    1.720959
C   -6.073348   -0.692990   -0.395087
H   -4.812544   -2.203664   -1.266994
C   -5.381615    0.144132    1.754207
H   -3.568949   -0.694942    2.550659
C   -6.286302    0.149717    0.692732
H   -6.773306   -0.698135   -1.225585
H   -5.539828    0.796523    2.608032
H   -7.151355    0.805632    0.715238
Cu    0.550023    1.714060    1.097238
O    2.365149    1.384466    1.897715
C    1.915589    0.306475    2.395415
C    2.809254   -0.660995    3.104930
H    2.385185   -0.905436    4.082336
H    2.856039   -1.586909    2.522757
H    3.813623   -0.254695    3.222745
O    0.675331    0.062076    2.259880
O    1.007267    3.316887    0.104922
C    1.493003    3.289774   -1.068596
C    1.836961    4.626411   -1.678640
H    2.209093    5.315717   -0.918576
H    2.570273    4.512375   -2.477937
H    0.923652    5.055376   -2.105183
O    1.687435    2.258029   -1.760960
H   -1.054526   -4.110906   -1.409840
C   -1.780258   -1.487433   -2.301719
H   -2.000953   -0.452850   -2.035623
H   -1.454147   -1.521415   -3.346413
H   -2.676620   -2.100926   -2.199131
60
TS3H-singlet Gsolv= -4804.395286
Cu    0.373738   -0.810306    1.322858
O   -0.051798   -2.406280   -1.908358
C    1.165075   -2.492195   -1.551987
C    1.583891   -3.651909   -0.690254
H    2.600059   -3.958725   -0.944781
H    1.587596   -3.308632    0.351323
H    0.895347   -4.492815   -0.782566
O    2.028862   -1.628568   -1.885187
C   -2.277916   -2.299709    0.969922
C   -2.417143   -0.219091    1.408376
N   -1.528746   -1.210189    1.109035
N   -3.665219   -0.628872    1.459574
N   -3.550517   -1.942718    1.176715
C   -1.966662    1.168445    1.589697
C   -2.845439    2.201802    1.898788
C   -0.172549    2.600203    1.469045
C   -2.334192    3.490988    1.986644
H   -3.899101    1.996590    2.049998
C   -0.976681    3.697515    1.761016
H    0.888191    2.702446    1.259120
H   -2.989052    4.323688    2.221291
H   -0.542841    4.689960    1.809816
N   -0.655261    1.356999    1.388240
C    0.513402    0.955434   -2.090447
H    0.319112    1.701616   -1.325120
H    1.335531    1.184933   -2.764930
C   -0.530494    0.102213   -2.521541
H   -0.271285   -1.115545   -2.165379
H   -0.438109   -0.173182   -3.579746
C   -1.949634    0.359206   -2.105933
C   -2.892307   -0.674901   -2.209055
C   -2.393834    1.615629   -1.678304
C   -4.230130   -0.460582   -1.896977
H   -2.569340   -1.657810   -2.540996
C   -3.734133    1.831336   -1.362870
H   -1.694906    2.443762   -1.603295
C   -4.658019    0.796588   -1.471083
H   -4.940116   -1.278145   -1.981717
H   -4.053942    2.816107   -1.035030
H   -5.702131    0.966082   -1.226236
Cu    2.023912    0.026632   -0.847503
O    2.339500    1.820802   -0.223650
C    3.124684    2.468895   -1.018949
C    3.429823    3.885781   -0.571566
H    3.831352    3.878696    0.445930
H    4.143250    4.364219   -1.243964
H    2.502497    4.467524   -0.552783
O    3.589629    2.009244   -2.068366
O    3.468339   -0.793174    0.447189
C    3.221566   -1.048533    1.645651
C    4.367026   -1.404975    2.568556
H    4.250950   -2.439834    2.905606
H    5.328492   -1.295643    2.065957
H    4.340664   -0.767285    3.456531
O    2.064833   -1.051621    2.178333
H   -4.370870   -2.534591    1.134655
C   -1.815305   -3.660472    0.612646
H   -1.400132   -3.636549   -0.398651
H   -1.025838   -3.976467    1.299326
H   -2.640125   -4.373645    0.657445
68
TS4H-triplet Gsolv= -5033.376808
Cu    0.729743   -1.271890    0.916055
O   -0.900988   -2.945229    2.066153
C   -1.599497   -2.345135    1.231345
C   -3.028894   -2.799423    0.994672
H   -3.520034   -2.229920    0.205086
H   -3.028591   -3.861494    0.732058
H   -3.602234   -2.693404    1.920686
O   -1.180706   -1.344292    0.540998
O    3.383928   -0.065462    2.697069
C    2.357471    0.766421    2.785113
C    2.634523    1.973412    3.626917
H    2.487133    1.700283    4.677511
H    3.665232    2.309423    3.504713
H    1.937962    2.771700    3.371608
O    1.274006    0.546191    2.257555
C   -1.556414    2.161693   -1.654702
C    0.549678    2.292267   -1.051807
N   -0.512550    3.027771   -1.069988
H    3.142128   -0.814913    2.103890
N    0.387671    1.058651   -1.590653
N   -0.854745    0.898063   -1.988108
C    1.903527    2.495114   -0.503318
C    2.340380    3.653331    0.115360
C    3.941624    1.442754   -0.165458
C    3.641428    3.686474    0.612745
H    1.671817    4.501596    0.205589
C    4.455326    2.570086    0.467642
H    4.539356    0.547544   -0.300589
H    4.012254    4.576691    1.108969
H    5.472009    2.559102    0.841456
N    2.694236    1.403864   -0.633910
C   -2.629218    1.913533   -0.573398
H   -2.113179    1.731668    0.374780
H   -3.203937    2.839515   -0.462370
C   -3.557880    0.729963   -0.860907
H   -2.952840   -0.181908   -0.819741
H   -3.992871    0.811873   -1.862439
C   -4.660156    0.648020    0.166564
C   -5.980794    0.968303   -0.156134
C   -4.364125    0.276282    1.483456
C   -6.985651    0.912741    0.809036
H   -6.225104    1.261347   -1.174403
C   -5.364005    0.219166    2.449777
H   -3.340160    0.015058    1.739648
C   -6.680179    0.538158    2.115183
H   -8.007716    1.162123    0.538527
H   -5.117243   -0.077513    3.465239
H   -7.461867    0.492568    2.867665
O    3.112276   -1.545300   -1.295844
C    3.348672   -2.059526   -0.163367
C    4.569538   -2.919839   -0.017806
H    5.114341   -2.637189    0.886331
H    4.247572   -3.959132    0.102037
H    5.218757   -2.841004   -0.889182
O    2.615145   -1.896757    0.859466
Cu    1.693150   -0.283305   -1.483495
O    0.004202   -1.285221   -2.401466
C   -0.401007   -2.519134   -2.114584
C   -1.872044   -2.761354   -2.344005
H   -2.041485   -2.882916   -3.419450
H   -2.185338   -3.671801   -1.832989
H   -2.472871   -1.917395   -2.000508
O    0.375953   -3.389410   -1.773731
H   -0.764426   -0.339818   -2.294232
C   -2.129831    2.787533   -2.926087
H   -2.876313    2.127148   -3.374897
H   -2.601915    3.743511   -2.685597
H   -1.331984    2.958283   -3.654028
72
IM1Ph-triplet Gsolv= -5056.630320
Cu    0.581459    1.168163    0.319485
O   -1.220608   -0.009958    2.804808
C   -0.783978    1.176580    2.912391
C   -1.294523    1.979309    4.079609
H   -2.351566    1.766337    4.250456
H   -0.742745    1.671878    4.974380
H   -1.142487    3.046727    3.919561
O    0.044055    1.728158    2.138712
O    1.836181    3.360141   -0.027611
C    0.686850    3.631431   -0.414064
C    0.300827    5.019568   -0.862117
H    1.180993    5.656202   -0.957289
H   -0.232072    4.973190   -1.815470
H   -0.380895    5.455380   -0.124814
O   -0.251671    2.746999   -0.445455
C   -0.294677   -0.201489   -2.304788
C    1.921001   -0.558405   -1.730287
N    0.888934    0.436852   -1.620310
H    1.146051    1.292587   -2.112914
N    1.461908   -1.708849   -2.040426
N    0.083813   -1.633972   -2.168004
C    3.330508   -0.282056   -1.431462
C    3.773991    1.014220   -1.155173
C    5.578599   -1.107892   -1.088636
C    5.111983    1.242900   -0.843069
H    3.082331    1.851280   -1.141290
C    6.017536    0.186727   -0.807315
H    6.277490   -1.938280   -1.061977
H    5.442599    2.253070   -0.621385
H    7.059011    0.367672   -0.559932
C   -0.388824   -2.567995   -3.182705
H   -0.079967   -3.571902   -2.886646
H   -1.477289   -2.542737   -3.231574
H    0.018467   -2.355904   -4.180021
C   -1.587549    0.126067   -1.552421
H   -1.456388   -0.141447   -0.497468
H   -1.730194    1.209361   -1.608187
C   -2.860336   -0.578626   -2.039749
H   -2.792869   -1.646246   -1.810094
H   -2.970515   -0.476065   -3.124033
C   -4.072998    0.006406   -1.354521
C   -4.812929    1.026020   -1.959705
C   -4.443668   -0.425468   -0.076822
C   -5.901838    1.600572   -1.306968
H   -4.532985    1.371181   -2.952357
C   -5.531272    0.147826    0.578410
H   -3.864820   -1.212175    0.400440
C   -6.264382    1.162875   -0.034620
H   -6.468497    2.389185   -1.793691
H   -5.808649   -0.200487    1.569481
H   -7.113550    1.608526    0.474934
O    0.070889   -3.287071    1.167832
C   -1.063587   -3.225206    0.600517
C   -1.522959   -4.276953   -0.352259
H   -2.197692   -3.849251   -1.095270
H   -0.671814   -4.756662   -0.836258
H   -2.073213   -5.034970    0.215851
O   -1.818685   -2.249954    0.919894
Cu   -0.340687   -1.544919    2.049275
O    1.372045   -1.215222    2.988421
C    2.076740   -0.596975    2.146770
C    3.481927   -0.192202    2.471341
H    4.154983   -0.632767    1.729174
H    3.563639    0.895123    2.380875
H    3.772294   -0.506229    3.473542
O    1.625573   -0.332868    0.985716
C    4.245496   -1.342769   -1.399414
H    3.902781   -2.350723   -1.608938
C   -0.331107    0.285857   -3.755379
H   -1.142198   -0.183108   -4.315430
H   -0.494180    1.367942   -3.764996
H    0.611777    0.067312   -4.265453
72
IM2Ph-triplet Gsolv= -5056.628933
Cu    0.783514   -0.479026    0.884683
O   -1.633348   -2.527054    1.967168
C   -0.514456   -2.494520    2.565222
C   -0.398736   -3.333813    3.813119
H   -1.328468   -3.296103    4.384269
H   -0.235567   -4.374406    3.512389
H    0.439189   -3.009754    4.430869
O    0.494071   -1.834387    2.209111
O    5.205340    2.080967    3.219950
C    4.489463    1.903667    2.262491
C    4.840744    2.310007    0.854372
H    5.729839    2.939330    0.871652
H    5.050260    1.413528    0.261432
H    4.022285    2.847749    0.366923
O    3.309854    1.278951    2.430864
C    0.691665    2.363764   -0.037066
C    2.199695    1.082507   -1.092133
N    1.451273    1.112712    0.000816
H    2.799909    1.224817    1.601920
N    2.105627    2.180206   -1.876707
N    1.228494    2.963245   -1.272074
C    3.124889   -0.001125   -1.463837
C    3.649878   -0.869071   -0.499591
C    4.401256   -1.149824   -3.166289
C    4.549199   -1.862872   -0.867036
H    3.370743   -0.762550    0.544974
C    4.923355   -2.009027   -2.201440
H    4.688854   -1.259438   -4.207061
H    4.955009   -2.525442   -0.109287
H    5.620931   -2.789695   -2.488170
C    0.991334    4.292173   -1.789888
H    1.947955    4.737867   -2.069788
H    0.340359    4.248746   -2.668249
H    0.518509    4.903942   -1.022981
C   -0.816704    2.029421   -0.146250
H   -0.932640    1.248714   -0.904607
H   -1.081009    1.582706    0.819626
C   -1.737222    3.210316   -0.453557
H   -1.633261    3.486642   -1.509294
H   -1.433122    4.092569    0.119299
C   -3.205475    2.966023   -0.166972
C   -4.080094    4.060735   -0.172678
C   -3.731640    1.701607    0.102557
C   -5.436473    3.898688    0.087255
H   -3.686282    5.053295   -0.379221
C   -5.090856    1.536635    0.373707
H   -3.094015    0.823492    0.109830
C   -5.948733    2.631309    0.366728
H   -6.094096    4.763200    0.079255
H   -5.465543    0.541174    0.590548
H   -7.005975    2.501973    0.578338
O   -3.059197   -2.372482   -1.654758
C   -3.982615   -1.762364   -1.035935
C   -5.196331   -1.262579   -1.751648
H   -6.070176   -1.303289   -1.099359
H   -5.026391   -0.216652   -2.027978
H   -5.370567   -1.840465   -2.660164
O   -3.823784   -1.566428    0.212701
Cu   -2.039325   -2.479639    0.084275
O   -0.550846   -3.570997   -0.503025
C    0.272269   -2.770587   -1.068585
C    1.475460   -3.390269   -1.731404
H    1.948014   -2.682281   -2.413030
H    2.198623   -3.666163   -0.957213
H    1.192070   -4.300713   -2.264204
O    0.108636   -1.528779   -1.061578
C    3.511292   -0.145052   -2.800538
H    3.109027    0.527258   -3.551056
C    0.993747    3.240998    1.181315
H    0.405166    4.160205    1.163354
H    0.735078    2.685665    2.086069
H    2.050787    3.513397    1.211909
64
IM3Ph-triplet Gsolv= -4827.656977
Cu    0.710306    0.667135   -1.396809
O   -1.464466    2.049774    0.721507
C   -1.883097    2.059255   -0.487711
C   -3.297450    2.557201   -0.673955
H   -3.695432    2.244969   -1.640079
H   -3.938355    2.194034    0.132390
H   -3.293593    3.651846   -0.631284
O   -1.218684    1.707879   -1.484487
C   -0.489973   -2.081810   -1.212211
C    1.640227   -1.977695   -0.543206
N    0.706404   -1.246922   -1.120564
N    1.246499   -3.219709   -0.164842
N   -0.023310   -3.300352   -0.529096
C    3.031141   -1.558560   -0.294048
C    3.651063   -0.593906   -1.094976
C    5.058968   -1.759098    1.008647
C    4.959983   -0.204182   -0.832722
H    3.113494   -0.154070   -1.929196
C    5.663801   -0.778896    0.224180
H    5.605262   -2.217639    1.826955
H    5.432859    0.544992   -1.460080
H    6.684447   -0.470825    0.429378
C   -0.732319   -4.548708   -0.367217
H   -1.058194   -4.671829    0.670452
H   -1.605579   -4.559946   -1.018455
H   -0.069500   -5.373379   -0.637398
C   -1.654557   -1.389379   -0.477927
H   -1.284097   -1.053433    0.495272
H   -1.874519   -0.494788   -1.065379
C   -2.949614   -2.191855   -0.297143
H   -2.807995   -2.974461    0.454901
H   -3.233211   -2.684646   -1.232611
C   -4.067185   -1.272058    0.137437
C   -4.999434   -0.793469   -0.787552
C   -4.162461   -0.843566    1.465445
C   -6.011106    0.081068   -0.395347
H   -4.934205   -1.114717   -1.824352
C   -5.168548    0.034995    1.860849
H   -3.443440   -1.206727    2.195990
C   -6.099037    0.498137    0.931042
H   -6.729934    0.437677   -1.127334
H   -5.229746    0.354094    2.897263
H   -6.886878    1.178915    1.239107
O    1.966609    0.824889    2.097319
C    1.226391   -0.114182    2.521347
C    1.764664   -1.232479    3.355366
H    1.331270   -1.162920    4.357918
H    1.453567   -2.187584    2.924230
H    2.851130   -1.186230    3.422709
O   -0.011795   -0.067465    2.231003
Cu    0.346430    1.610628    1.179359
O    1.145719    3.212045    0.444224
C    1.673083    3.297418   -0.711796
C    2.301160    4.628527   -1.046898
H    3.127124    4.821974   -0.355977
H    2.673558    4.641161   -2.071311
H    1.565839    5.426226   -0.910946
O    1.718992    2.378528   -1.564345
C    3.751069   -2.152906    0.747862
H    3.280027   -2.914790    1.359230
C   -0.809845   -2.376975   -2.683007
H   -1.669313   -3.044800   -2.777299
H   -1.042842   -1.436085   -3.188502
H    0.053213   -2.839736   -3.168574
64
IM6Ph-triplet Gsolv= -4827.641261
Cu    0.714301    0.586675   -1.538429
O   -1.275023    1.889187    0.817037
C   -1.850563    1.816939   -0.327069
C   -3.301454    2.232202   -0.350216
H   -3.809851    1.821545   -1.222983
H   -3.807082    1.919250    0.564965
H   -3.346172    3.325832   -0.400370
O   -1.294926    1.459090   -1.382995
C   -0.424430   -2.066668   -1.715308
C    1.474662   -2.251544   -0.739825
N    0.645788   -1.351133   -1.347536
N    0.960891   -3.466046   -0.710989
N   -0.231847   -3.332316   -1.330246
C    2.811729   -1.973151   -0.181460
C    3.490077   -0.777229   -0.430924
C    4.715357   -2.757525    1.096337
C    4.769321   -0.574857    0.080570
H    3.027552    0.003618   -1.026991
C    5.387960   -1.562975    0.840233
H    5.186962   -3.532678    1.692249
H    5.280897    0.361313   -0.119215
H    6.386334   -1.403240    1.235519
C   -1.089214   -4.496640   -1.449071
H   -1.407269   -4.812094   -0.453675
H   -1.962367   -4.250824   -2.049908
H   -0.529361   -5.299080   -1.931094
C   -1.637878   -1.674750    1.177476
H   -0.798155   -2.324313    1.405882
H   -1.461857   -0.605187    1.117637
C   -2.961391   -2.270855    0.838064
H   -3.172094   -3.101574    1.528397
H   -2.930540   -2.740360   -0.158502
C   -4.111608   -1.289861    0.874031
C   -4.925150   -1.089302   -0.243391
C   -4.395953   -0.576739    2.044586
C   -6.006653   -0.209779   -0.192054
H   -4.713673   -1.632577   -1.161327
C   -5.475004    0.300812    2.100692
H   -3.768133   -0.720757    2.920840
C   -6.286827    0.485554    0.980975
H   -6.628809   -0.068582   -1.071093
H   -5.685087    0.839996    3.019912
H   -7.129382    1.169176    1.024010
O    2.512326    1.674928    1.651267
C    2.121195    0.680622    2.338632
C    3.059408   -0.103093    3.198072
H    2.691982   -0.101371    4.228079
H    3.073043   -1.140467    2.851168
H    4.066923    0.309906    3.160807
O    0.889479    0.368714    2.275793
Cu    0.643698    1.856228    0.944342
O    0.941225    3.426782   -0.145150
C    1.412375    3.359525   -1.322834
C    1.833562    4.663356   -1.952787
H    1.819416    4.591389   -3.040969
H    1.191473    5.479853   -1.618019
H    2.857359    4.886082   -1.633039
O    1.584464    2.298837   -1.975957
C    3.436647   -2.961140    0.592805
H    2.915885   -3.891403    0.793983
C   -1.621834   -1.522642   -2.405089
H   -2.165614   -0.860898   -1.726262
H   -1.307535   -0.927839   -3.266077
H   -2.287000   -2.314329   -2.748645
64
IM8Ph-singlet Gsolv= -4827.655825
Cu   -1.979787   -0.353908    0.868765
O   -2.750908   -1.776675   -0.771134
C   -2.098232   -2.378871   -1.637241
C   -2.798535   -3.213128   -2.683432
H   -2.365597   -3.032820   -3.670043
H   -2.652436   -4.271711   -2.445100
H   -3.866863   -2.995656   -2.696444
O   -0.813189   -2.376134   -1.729733
C   -3.422169    1.809085   -0.429272
C   -1.581885    2.613791    0.314320
N   -2.312663    1.457722    0.229991
N   -2.189384    3.635872   -0.256740
N   -3.346462    3.112036   -0.713310
C   -0.252583    2.761047    0.937129
C    0.504275    3.907128    0.652627
C    1.536325    1.969164    2.361898
C    1.756987    4.082619    1.227196
H    0.106300    4.657229   -0.022805
C    2.278385    3.112564    2.083795
H    1.936903    1.200778    3.014680
H    2.332584    4.974068    0.997890
H    3.261858    3.245715    2.523793
C   -4.297923    3.932120   -1.441008
H   -4.182796    3.779389   -2.516425
H   -5.312090    3.672530   -1.136261
H   -4.097586    4.973040   -1.192226
C    0.473760   -0.072497   -1.407151
H   -0.482433   -0.027424   -1.925006
H    0.557539    0.671512   -0.616959
C    1.656594   -0.147914   -2.341091
H    1.394696    0.497125   -3.194551
H    1.754744   -1.152718   -2.765634
C    2.981223    0.320044   -1.782454
C    4.138969   -0.439071   -1.965332
C    3.085378    1.545055   -1.115516
C    5.371377    0.009794   -1.494157
H    4.071751   -1.396689   -2.472990
C    4.313604    1.995846   -0.639836
H    2.200043    2.158901   -0.965514
C    5.463155    1.229395   -0.828105
H    6.259106   -0.597829   -1.644314
H    4.371454    2.949458   -0.123075
H    6.421655    1.580819   -0.458036
Cu    0.207318   -1.674015   -0.330524
O    1.528018   -1.000703    0.798849
C    2.592558   -1.726805    0.623729
C    3.754547   -1.314963    1.496688
H    3.498350   -1.478754    2.548090
H    4.647085   -1.889052    1.246217
H    3.949688   -0.246932    1.365043
O    2.651489   -2.663355   -0.174753
O   -0.341208   -3.122558    0.945237
C   -1.074953   -2.863073    1.937597
C   -1.310790   -3.969176    2.939464
H   -2.270019   -4.446082    2.710103
H   -0.525977   -4.724677    2.885570
H   -1.374412   -3.562380    3.950754
O   -1.656238   -1.760997    2.159428
C    0.274823    1.796685    1.799085
H   -0.290960    0.898818    2.028530
C   -4.570809    0.938184   -0.784961
H   -4.253270   -0.106020   -0.786221
H   -5.380870    1.066297   -0.059665
H   -4.955482    1.194677   -1.774934
64
IM9Ph-singlet Gsolv= -4827.701803
Cu    1.166195   -0.557581   -0.722100
O    0.099305    1.499442    2.880386
C    0.710386    0.631744    2.247233
C    2.191211    0.411145    2.512411
H    2.346547    0.272170    3.586252
H    2.584377   -0.452442    1.972949
H    2.754248    1.302709    2.217254
O    0.166440   -0.131091    1.355224
C    2.335027    2.124002   -0.654420
C    3.866246    0.644189   -0.477623
N    2.534593    0.806469   -0.735371
N    4.482736    1.785542   -0.243149
N    3.499787    2.708693   -0.359171
C    4.542410   -0.660592   -0.399755
C    5.595382   -0.839311    0.503382
C    4.775073   -2.960545   -1.108031
C    6.231088   -2.073056    0.598609
H    5.903252   -0.013771    1.137402
C    5.820081   -3.136674   -0.202982
H    4.457230   -3.782753   -1.741625
H    7.043361   -2.206127    1.306347
H    6.313886   -4.100204   -0.123206
C    3.781367    4.120946   -0.164537
H    3.524597    4.682090   -1.064400
H    3.214471    4.501308    0.687006
H    4.847469    4.214207    0.034128
C   -2.893742   -0.936180    2.525068
H   -2.818303   -1.972937    2.204245
H   -2.489396   -0.705363    3.507145
C   -3.723379   -0.034948    1.891330
H   -1.805074   -0.057022   -1.511437
H   -3.892051    0.929016    2.373146
C   -4.608260   -0.314375    0.736291
C   -4.897115   -1.614109    0.304628
C   -5.168957    0.764389    0.039976
C   -5.711774   -1.826892   -0.802100
H   -4.484658   -2.465853    0.836273
C   -5.978085    0.552657   -1.071995
H   -4.951632    1.777321    0.368007
C   -6.250685   -0.745819   -1.498874
H   -5.928132   -2.841953   -1.122353
H   -6.398649    1.401712   -1.602863
H   -6.885005   -0.915174   -2.363781
Cu   -1.796765    0.173212    1.223603
O   -2.043285    1.787620   -0.037915
C   -2.107760    1.837144   -1.271331
C   -2.428158    3.115978   -1.981283
H   -1.901219    3.177688   -2.934801
H   -3.504397    3.128645   -2.186490
H   -2.182415    3.969771   -1.349800
O   -1.929419    0.808517   -2.051119
O   -1.880027   -1.341319   -0.753505
C   -1.048154   -2.289723   -0.713961
C   -1.566451   -3.642750   -0.288982
H   -1.631734   -3.651015    0.805210
H   -2.570107   -3.810460   -0.684512
H   -0.894868   -4.444189   -0.600264
O    0.183900   -2.188149   -0.977640
C    4.139365   -1.727051   -1.209964
H    3.334142   -1.586272   -1.925881
C    1.031625    2.813035   -0.809317
H    0.615263    2.594263   -1.796627
H    0.335982    2.443568   -0.050980
H    1.133767    3.893441   -0.702178
72
TS1Ph-triplet Gsolv= -5056.595237
Cu   -0.698004   -0.107196    0.912575
O    0.938214    2.544978    1.889633
C    0.322792    1.880008    2.772605
C    0.504116    2.311905    4.202613
H   -0.222885    3.104424    4.411116
H    0.321635    1.483428    4.887442
H    1.503419    2.722464    4.354507
O   -0.442487    0.896631    2.556000
O   -1.241238   -2.685226    3.793941
C   -1.194471   -2.946158    2.611332
C   -1.779359   -4.196312    1.997686
H   -2.358804   -4.745211    2.739936
H   -2.413926   -3.948335    1.140900
H   -0.965869   -4.830341    1.630584
O   -0.572942   -2.154659    1.733545
C    0.338105   -1.807240   -1.362416
C   -1.839556   -1.179886   -1.454924
N   -0.845933   -1.494188   -0.525320
H   -0.842373   -2.187275    0.613776
N   -1.381916   -0.950376   -2.642983
N   -0.002898   -1.055172   -2.591751
C   -3.254112   -1.001406   -1.096053
C   -3.713371   -1.278887    0.195111
C   -5.488449   -0.296648   -1.705832
C   -5.045324   -1.059294    0.535750
H   -3.034670   -1.659168    0.950850
C   -5.937063   -0.566551   -0.412218
H   -6.177856    0.087611   -2.451288
H   -5.381715   -1.274268    1.545230
H   -6.975389   -0.393124   -0.147351
C    0.558326   -1.472640   -3.867963
H    0.263310   -0.744145   -4.626181
H    1.646656   -1.484397   -3.805124
H    0.209271   -2.465488   -4.181133
C    1.622587   -1.331757   -0.670693
H    1.520202   -0.268289   -0.421168
H    1.691897   -1.886141    0.272615
C    2.936833   -1.511478   -1.445627
H    2.989650   -0.769120   -2.248244
H    2.974235   -2.500801   -1.911683
C    4.129486   -1.352687   -0.531808
C    4.756028   -2.474130    0.019592
C    4.601077   -0.082439   -0.185231
C    5.832435   -2.333073    0.893208
H    4.397556   -3.467340   -0.240933
C    5.676873    0.061610    0.688245
H    4.106216    0.795526   -0.592468
C    6.296944   -1.063251    1.230012
H    6.309605   -3.215821    1.309078
H    6.032806    1.055360    0.945560
H    7.136888   -0.951023    1.909169
O    0.613250    3.076338   -1.968184
C    1.703793    2.427587   -1.954287
C    2.357104    1.967170   -3.213574
H    3.422029    1.790683   -3.057656
H    1.882000    1.023534   -3.503971
H    2.199000    2.690542   -4.015093
O    2.192947    2.140026   -0.812243
Cu    0.529817    2.840870    0.021028
O   -1.316112    3.471529    0.385701
C   -1.996613    2.427937    0.195408
C   -3.478621    2.432883    0.410325
H   -3.972696    1.986657   -0.456820
H   -3.702805    1.801160    1.276099
H   -3.854365    3.440425    0.586895
O   -1.433070    1.351950   -0.197401
C   -4.158308   -0.509168   -2.046190
H   -3.808599   -0.286204   -3.048759
C    0.353209   -3.327984   -1.594681
H    1.170093   -3.629244   -2.254278
H    0.482183   -3.837855   -0.635548
H   -0.589303   -3.657820   -2.040451
64
TS2Ph-triplet Gsolv= -4827.622044
Cu    1.035371    0.797984   -1.433984
O   -1.451091    2.155180    0.559263
C   -1.761017    2.245037   -0.682069
C   -3.077437    2.930185   -0.974457
H   -3.509307    2.554748   -1.903721
H   -3.781362    2.804885   -0.150245
H   -2.883480    4.001776   -1.096865
O   -1.056710    1.842509   -1.627684
C   -0.266217   -1.714616   -2.055129
C    1.505514   -2.134689   -0.889119
N    0.813184   -1.117719   -1.460836
N    0.987130   -3.325939   -1.152009
N   -0.064486   -3.062520   -1.950680
C    2.717074   -2.016139   -0.053901
C    3.532339   -0.881011   -0.072857
C    4.229198   -3.045259    1.536305
C    4.683114   -0.829161    0.708998
H    3.283038   -0.034953   -0.705002
C    5.036945   -1.908663    1.513617
H    4.493533   -3.890371    2.164263
H    5.305327    0.059990    0.683900
H    5.935896   -1.865623    2.120810
C   -0.935530   -4.147042   -2.346807
H   -1.504178   -4.504830   -1.483987
H   -1.621894   -3.802766   -3.118544
H   -0.324441   -4.959254   -2.742849
C   -1.704051   -1.407653   -0.471307
H   -1.214607   -2.032624    0.273839
H   -1.511474   -0.345603   -0.348985
C   -3.110693   -1.782470   -0.846827
H   -3.205639   -2.865978   -0.966555
H   -3.394222   -1.311703   -1.793536
C   -4.046475   -1.292371    0.242425
C   -4.735300   -0.085703    0.093459
C   -4.184703   -2.003285    1.438961
C   -5.547357    0.401600    1.115331
H   -4.635316    0.473467   -0.833275
C   -4.996936   -1.519731    2.461560
H   -3.652292   -2.942669    1.567023
C   -5.679725   -0.314057    2.303650
H   -6.079121    1.339240    0.980860
H   -5.098437   -2.085358    3.383220
H   -6.313415    0.062823    3.100804
O    1.961241    1.133515    2.117488
C    1.285406    0.129640    2.504905
C    1.883662   -0.909340    3.396566
H    1.701385   -0.615818    4.436101
H    1.412699   -1.878200    3.225084
H    2.960823   -0.973333    3.237463
O    0.070674    0.060671    2.136536
Cu    0.347961    1.760397    1.102451
O    1.077263    3.411482    0.384261
C    1.720884    3.485279   -0.706732
C    2.234365    4.849171   -1.094576
H    2.505144    5.428553   -0.210448
H    3.086884    4.765763   -1.769766
H    1.431752    5.381634   -1.616498
O    1.939130    2.527270   -1.492879
C    3.077410   -3.098356    0.761588
H    2.446766   -3.980782    0.785635
C   -1.007099   -1.075887   -3.190492
H   -1.295630   -0.060625   -2.910818
H   -0.348662   -1.031610   -4.064189
H   -1.901487   -1.638454   -3.459023
64
TS3Ph-singlet Gsolv= -4827.632277
Cu   -0.928702   -0.460607    1.662231
O   -0.389920    2.956694   -2.065114
C   -1.070000    1.929893   -2.151072
C   -2.404531    1.943320   -2.871603
H   -2.219305    1.776147   -3.938637
H   -3.067009    1.154412   -2.512935
H   -2.884224    2.917957   -2.762055
O   -0.709324    0.769543   -1.701585
C   -2.969564    1.495744    0.985540
C   -3.443051   -0.423759    0.166177
N   -2.597715    0.213930    1.031257
N   -4.304880    0.396922   -0.398649
N   -3.982692    1.603763    0.120953
C   -3.392436   -1.861698   -0.145946
C   -3.795668   -2.307116   -1.409340
C   -2.898451   -4.144161    0.484055
C   -3.747169   -3.661832   -1.721256
H   -4.135819   -1.588035   -2.147869
C   -3.294592   -4.582636   -0.777804
H   -2.553723   -4.857157    1.226533
H   -4.056383   -3.997849   -2.706101
H   -3.252327   -5.638948   -1.024863
C   -4.733754    2.790571   -0.241714
H   -5.521707    2.979529    0.490892
H   -4.059559    3.646035   -0.289021
H   -5.174958    2.620431   -1.222700
C    2.010020    0.713342   -2.377098
H    1.895401   -0.293938   -2.767809
H    1.631618    1.511480   -3.009205
C    3.031652    1.025314   -1.414708
H    2.585247    1.220016   -0.207002
H    3.389927    2.054803   -1.508813
C    4.132868    0.048736   -1.085710
C    4.139559   -1.273073   -1.533969
C    5.195933    0.502181   -0.299172
C    5.191273   -2.122905   -1.202862
H    3.322735   -1.655136   -2.135114
C    6.244142   -0.349058    0.038149
H    5.197013    1.528667    0.055254
C    6.243885   -1.667499   -0.412136
H    5.183391   -3.147946   -1.561066
H    7.061154    0.019487    0.651052
H    7.060785   -2.333968   -0.152624
Cu    0.954399    0.857819   -0.783196
O    0.498310    1.630933    0.972064
C    1.520490    1.826411    1.712188
C    1.252492    2.321316    3.110230
H    0.647123    1.579023    3.639670
H    2.179545    2.493812    3.657030
H    0.672465    3.247270    3.063958
O    2.697348    1.628638    1.328029
O    1.318746   -1.200192    0.037860
C    1.549097   -1.446965    1.245385
C    2.898301   -2.005771    1.636810
H    3.190418   -2.800454    0.947275
H    3.639301   -1.204760    1.547956
H    2.895916   -2.379416    2.661716
O    0.717363   -1.249294    2.193549
C   -2.950443   -2.790543    0.802310
H   -2.652337   -2.454195    1.791797
C   -2.368930    2.631275    1.728108
H   -1.765220    2.247954    2.550534
H   -1.716067    3.207798    1.067955
H   -3.148534    3.288432    2.121440








































































