80
Complex 1, (kappa3-N4)Cu(carbazole), k3-1, wb97xd/def2tzvp, no solvent
Cu      0.648400   -0.808700   -0.237900
N      -1.093900   -1.622100   -0.193800
C      -3.348600   -1.750300   -0.682100
C      -3.182500   -1.984900    0.725800
C      -1.787000   -1.889600    0.958300
C      -2.039300   -1.536500   -1.181800
C      -1.847800   -1.237300   -2.535200
H      -0.847300   -1.069100   -2.919100
C      -4.447600   -1.663500   -1.531600
H      -5.450200   -1.822400   -1.150600
C      -4.055700   -2.230100    1.782200
H      -5.123100   -2.304000    1.606500
C      -1.283800   -2.028300    2.256900
H      -0.220000   -1.931400    2.442800
C      -4.248200   -1.361600   -2.865800
H      -5.094100   -1.288600   -3.537700
C      -2.168400   -2.269300    3.288600
H      -1.790500   -2.379100    4.298400
C      -3.547300   -2.373300    3.059400
H      -4.214600   -2.564600    3.890400
C      -2.952800   -1.151000   -3.358300
H      -2.817400   -0.918300   -4.408100
N       2.869100   -1.269600   -0.148600
N       1.443700    0.878000   -1.299500
N       1.310800    0.533300    1.418400
C       3.064300   -2.748500   -0.365100
C       4.549500   -3.125900   -0.378400
H       5.085100   -2.631900   -1.191400
H       4.657700   -4.201900   -0.520400
H       5.037700   -2.868400    0.563500
N      -1.132200    2.568000    0.174400
C       0.761500    2.022100   -1.344400
C       1.290500    2.784400    2.160700
H       0.724600    3.690500    2.330800
C       0.646600    1.661200    1.652000
C      -0.724700    1.956600   -1.096600
H      -1.208500    2.492500   -1.908200
H      -1.038200    0.911200   -1.170500
C       2.772800    0.889300   -1.393800
C       2.771500    3.245200   -1.743200
H       3.295300    4.174900   -1.926300
C      -0.823200    1.688500    1.309400
H      -1.154600    0.658500    1.144300
H      -1.345100    2.060300    2.186100
C       1.401500    3.232900   -1.577500
H       0.820100    4.144800   -1.598800
C       2.630200    0.485100    1.597900
C       3.470500   -0.440700   -1.201100
H       3.407800   -0.976500   -2.145300
H       4.535100   -0.256200   -1.008400
C       2.343100   -3.530300    0.738600
H       2.844600   -3.471600    1.704600
H       2.316300   -4.584700    0.464400
H       1.312700   -3.185700    0.847500
C       3.301500   -0.803800    1.177500
H       4.390400   -0.672800    1.222900
H       3.033600   -1.558400    1.912500
C       3.475800    2.055100   -1.633200
H       4.555600    2.036600   -1.703200
C       3.337400    1.557000    2.107400
H       4.409400    1.492300    2.241500
C       2.646400    2.723500    2.407400
H       3.172100    3.582900    2.804200
C       2.410300   -3.157800   -1.689700
H       1.367000   -2.835300   -1.717100
H       2.431800   -4.244200   -1.774900
H       2.924100   -2.765500   -2.567100
C      -2.910600    3.675600    1.489000
H      -3.056500    2.957700    2.295500
H      -3.848600    4.221300    1.385100
H      -2.133300    4.385200    1.781100
C      -2.560100    3.010000    0.151900
C      -2.731000    4.086500   -0.928100
H      -3.712900    4.549700   -0.827200
H      -2.679600    3.690600   -1.941700
H      -1.970500    4.861800   -0.814300
C      -3.525300    1.845500   -0.110400
H      -3.353700    1.379900   -1.082800
H      -4.557800    2.199700   -0.091500
H      -3.428500    1.064700    0.646600
92
Complex 4, (kappa3-N4)Cu(dibenzocarbazole), k3-4, wb97xd/def2tzvp, no solvent
Cu     -1.397600    0.896800   -0.247300
N       0.424300    1.454800   -0.571700
C       1.308100    1.731300    0.427600
C       0.978900    2.270600    1.693400
H      -0.057000    2.495500    1.922400
C       1.964600    2.463900    2.604900
H       1.734200    2.855000    3.589300
C       3.333500    2.226200    2.275300
C       4.351700    2.555400    3.192400
H       4.063900    2.915200    4.174300
C       5.675400    2.458300    2.856700
H       6.444200    2.723200    3.571600
C       6.024500    2.057000    1.559200
H       7.065800    2.041300    1.261100
C       5.056100    1.704700    0.655400
H       5.345200    1.457300   -0.354800
C       3.685000    1.721100    0.992100
C       2.625400    1.355100    0.100600
C       2.518600    0.712300   -1.181800
C       3.356300   -0.121000   -1.993100
C       4.600300   -0.647000   -1.579200
H       4.951600   -0.441800   -0.579800
C       5.345800   -1.462600   -2.390500
H       6.291000   -1.852500   -2.032700
C       4.887400   -1.806400   -3.670000
H       5.487600   -2.435700   -4.314900
C       3.655500   -1.368500   -4.076700
H       3.264500   -1.664500   -5.044200
C       2.852300   -0.556700   -3.251100
C       1.515100   -0.241100   -3.639300
H       1.166100   -0.585400   -4.606100
C       0.677400    0.414900   -2.799100
H      -0.360400    0.588300   -3.058600
C       1.168000    0.868800   -1.552200
N      -3.546800    1.436900   -0.616100
N      -2.172900   -1.041800   -1.019300
N      -2.315700    0.026400    1.506900
N       0.018500   -2.433900    1.185500
C      -2.902300    3.794600   -0.194900
H      -3.404500    3.902200    0.766100
H      -2.864000    4.788500   -0.640900
H      -1.877500    3.459500   -0.021200
C      -3.620400    2.842700   -1.157900
C      -2.869600    2.923400   -2.491400
H      -1.876200    2.479100   -2.401900
H      -2.743500    3.971300   -2.762100
H      -3.404100    2.449200   -3.314400
C      -5.070700    3.296200   -1.357400
H      -5.604300    2.641700   -2.049300
H      -5.089400    4.302400   -1.777800
H      -5.620500    3.324200   -0.414900
C      -4.020100    0.414100   -1.561600
H      -3.674200    0.680200   -2.557100
H      -5.116400    0.372800   -1.593900
C      -3.482900   -0.967300   -1.259300
C      -4.300000   -2.079500   -1.210400
H      -5.360400   -1.988900   -1.407200
C      -3.735300   -3.302300   -0.872300
H      -4.349100   -4.192800   -0.822500
C      -2.391700   -3.359100   -0.568300
H      -1.922800   -4.280400   -0.249800
C      -1.630600   -2.196500   -0.643300
C      -0.171600   -2.203800   -0.251000
H       0.302000   -3.010700   -0.801800
H       0.287200   -1.270200   -0.589800
C       1.336800   -3.041400    1.533700
C       1.553400   -4.313000    0.704100
H       0.656500   -4.936500    0.711300
H       2.371400   -4.889200    1.136600
H       1.833000   -4.103000   -0.327900
C       1.303700   -3.480000    3.003200
H       1.282400   -2.644300    3.701900
H       2.202900   -4.052600    3.232600
H       0.433800   -4.113400    3.189000
C       2.503300   -2.074900    1.294400
H       2.545900   -1.757400    0.251300
H       3.452600   -2.557700    1.533500
H       2.423100   -1.176300    1.908800
C      -0.267600   -1.215900    1.950900
H       0.161100   -0.324900    1.482800
H       0.184400   -1.303000    2.934900
C      -1.746300   -0.991300    2.151900
C      -2.495800   -1.851700    2.945000
H      -2.003200   -2.672500    3.448400
C      -3.858300   -1.658200    3.041900
H      -4.465600   -2.314100    3.652800
C      -4.447400   -0.635600    2.312800
H      -5.519800   -0.490400    2.320600
C      -3.639300    0.179400    1.542700
C      -4.218000    1.282500    0.681700
H      -5.293100    1.102400    0.556000
H      -4.117400    2.211200    1.238600
92
complex 4,  (kappa4-N4)Cu(dibenzocarbazole), k4-4, wb97xd/def2tzvp, no solvent
Cu      1.078200   -0.227000    0.193000
N      -0.843600   -0.195200    0.028300
C      -1.562000    0.684400   -0.722400
C      -1.022200    1.637700   -1.618400
H       0.049200    1.661900   -1.785300
C      -1.861600    2.486200   -2.262600
H      -1.474900    3.210900   -2.970100
C      -3.262200    2.490100   -1.987700
C      -4.094400    3.468000   -2.568600
H      -3.658100    4.155200   -3.285400
C      -5.414900    3.579300   -2.225600
H      -6.037900    4.341100   -2.677000
C      -5.941600    2.721400   -1.249300
H      -6.967600    2.840800   -0.922800
C      -5.163300    1.742200   -0.689000
H      -5.576000    1.132400    0.099900
C      -3.817100    1.552100   -1.071700
C      -2.950300    0.553000   -0.520300
C      -3.088700   -0.576900    0.359600
C      -4.161500   -1.403900    0.826700
C      -5.479100   -1.367700    0.319700
H      -5.705800   -0.711900   -0.507000
C      -6.462800   -2.188100    0.807300
H      -7.459600   -2.136400    0.386100
C      -6.183900   -3.105000    1.830900
H      -6.967600   -3.740600    2.223700
C      -4.901000   -3.215700    2.295600
H      -4.657400   -3.954600    3.051300
C      -3.862900   -2.405800    1.792900
C      -2.513700   -2.637700    2.197400
H      -2.324100   -3.408500    2.935600
C      -1.485500   -1.956600    1.633700
H      -0.453500   -2.163800    1.896900
C      -1.768000   -0.938200    0.693300
N       2.031800   -1.830700   -1.587100
N       2.875100   -0.870400    1.025200
N       2.627100    0.917600   -0.972400
N       1.749800    1.698100    1.705100
C       0.152200   -1.507000   -3.151100
H      -0.356100   -0.867900   -2.432700
H      -0.602800   -2.021100   -3.747000
H       0.718800   -0.876200   -3.836900
C       0.070200   -3.352300   -1.527900
H       0.539500   -4.251100   -1.125500
H      -0.784300   -3.678400   -2.120500
H      -0.310600   -2.742000   -0.709800
C       1.671300   -3.488200   -3.437400
H       2.277500   -2.948900   -4.167800
H       0.903000   -4.032200   -3.988300
H       2.305900   -4.227700   -2.943800
C       1.011700   -2.542300   -2.422600
C       2.675900   -2.672800   -0.584300
H       3.324200   -3.440000   -1.034300
H       1.900700   -3.185600   -0.017500
C       3.497900   -1.875800    0.396200
C       4.839500   -2.143900    0.595400
H       5.308200   -2.966500    0.072200
C       5.568100   -1.323900    1.440800
H       6.621900   -1.503900    1.611100
C       4.936800   -0.244100    2.022100
H       5.484300    0.453200    2.642900
C       3.583300   -0.037000    1.784000
C       2.903400    1.166500    2.411800
H       2.590000    0.851000    3.405700
H       3.674900    1.933900    2.572000
C       0.683800    2.204100    2.632800
C       0.063900    1.012100    3.365400
H      -0.408600    0.338600    2.652700
H      -0.699300    1.368700    4.058500
H       0.786200    0.442400    3.951800
C      -0.438300    2.881500    1.844800
H      -0.144200    3.852900    1.445100
H      -1.279900    3.053700    2.515600
H      -0.789300    2.249200    1.031700
C       1.246500    3.215600    3.643900
H       1.960200    2.762700    4.334400
H       0.432400    3.627800    4.241300
H       1.738500    4.051200    3.140900
C       2.125300    2.641800    0.653600
H       2.604100    3.546200    1.058400
H       1.219600    2.949000    0.133400
C       3.050400    2.033600   -0.372000
C       4.292000    2.582400   -0.641200
H       4.604300    3.489700   -0.141600
C       5.129400    1.930400   -1.531900
H       6.109500    2.330300   -1.759200
C       4.712400    0.738400   -2.088300
H       5.361600    0.173500   -2.745000
C       3.447600    0.251300   -1.775700
C       2.995900   -1.073500   -2.368800
H       2.558500   -0.840400   -3.337900
H       3.899000   -1.663800   -2.584300
80
Complex 1, (kappa2-N4)Cu(carbazole), k2-1, wb97xd/def2tzvp/SMD(CH2Cl2)
Cu     -0.156700   -0.153100   -0.528400
N      -1.501200   -1.489700   -0.311300
C      -3.246400   -2.937000   -0.754700
C      -2.860500   -3.108900    0.620200
C      -1.793300   -2.196400    0.826800
C      -2.378500   -1.936700   -1.264100
C      -2.490700   -1.525800   -2.598500
H      -1.828600   -0.761900   -2.991900
C      -4.213800   -3.515200   -1.576100
H      -4.878900   -4.279500   -1.189000
C      -3.303500   -3.923400    1.661700
H      -4.118400   -4.621900    1.505600
C      -1.181100   -2.107800    2.084000
H      -0.369900   -1.407700    2.247600
C      -4.315900   -3.101300   -2.891700
H      -5.062600   -3.540500   -3.542000
C      -1.636900   -2.924300    3.100200
H      -1.171600   -2.864700    4.077600
C      -2.690400   -3.829500    2.897700
H      -3.023000   -4.455400    3.716900
C      -3.455600   -2.111800   -3.393500
H      -3.552200   -1.801900   -4.427800
N       3.516800   -0.922700   -0.485300
N       1.047500    1.233100   -1.346100
N       1.126800    0.666900    1.339000
C       4.468900   -2.044100   -0.724300
C       5.312300   -1.752000   -1.970900
H       4.763400   -1.891800   -2.902500
H       6.158700   -2.439500   -1.999200
H       5.702900   -0.732300   -1.943300
N      -0.701900    3.419900    0.565700
C       0.708900    2.527200   -1.261400
C       1.755400    2.716100    2.362500
H       1.465900    3.698700    2.712300
C       0.810200    1.883800    1.781300
C      -0.684700    2.880800   -0.794200
H      -1.069700    3.628800   -1.480400
H      -1.326700    1.993300   -0.891600
C       2.306500    0.893300   -1.657800
C       2.910400    3.190200   -1.908100
H       3.638200    3.957900   -2.138700
C      -0.610400    2.347800    1.560100
H      -1.211400    1.475100    1.271700
H      -0.998600    2.704500    2.509600
C       1.619800    3.530300   -1.547600
H       1.312000    4.564700   -1.469500
C       2.394000    0.254600    1.382300
C       2.683400   -0.570500   -1.634600
H       1.760900   -1.168900   -1.670200
H       3.232000   -0.772300   -2.549300
C       5.447600   -2.128200    0.452800
H       5.929100   -1.161800    0.617000
H       6.222200   -2.862600    0.227000
H       4.977200   -2.443000    1.384100
C       2.706700   -1.070000    0.726300
H       3.243600   -1.682000    1.445300
H       1.755000   -1.577400    0.517100
C       3.259700    1.853100   -1.953600
H       4.266600    1.543400   -2.200800
C       3.393700    1.030700    1.949300
H       4.413000    0.667300    1.968500
C       3.063300    2.273700    2.461300
H       3.821700    2.899500    2.915600
C       3.746100   -3.384800   -0.900300
H       3.188200   -3.657600   -0.002100
H       4.464400   -4.182500   -1.101900
H       3.046100   -3.345400   -1.738000
C      -1.519700    5.081700    2.187500
H      -1.642900    4.404900    3.032700
H      -2.230000    5.897500    2.330400
H      -0.509900    5.496600    2.220500
C      -1.779000    4.414200    0.832000
C      -1.726200    5.529700   -0.218500
H      -2.346100    6.363500    0.113600
H      -2.109900    5.221500   -1.191100
H      -0.704300    5.894700   -0.344000
C      -3.170400    3.770500    0.823900
H      -3.374900    3.291500   -0.136400
H      -3.942000    4.525000    0.992300
H      -3.264400    3.016300    1.608000
80
Complex 1, (kappa3-N4)Cu(carbazole), k3-1, wb97xd/def2tzvp/SMD(CH2Cl2)
Cu      0.477200   -0.781800   -0.200500
N      -1.333200   -1.503200   -0.196400
C      -3.566100   -1.711800   -0.762800
C      -3.428200   -2.025500    0.633400
C      -2.043100   -1.873700    0.912400
C      -2.251600   -1.402100   -1.204500
C      -2.033500   -1.025900   -2.537300
H      -1.033200   -0.780700   -2.877800
C      -4.641000   -1.648300   -1.648400
H      -5.645600   -1.882900   -1.313000
C      -4.314800   -2.395600    1.643900
H      -5.372400   -2.512800    1.433000
C      -1.565900   -2.083700    2.213800
H      -0.512500   -1.953200    2.435900
C      -4.412600   -1.276100   -2.960900
H      -5.238000   -1.220000   -3.660200
C      -2.462600   -2.448700    3.198300
H      -2.104800   -2.614000    4.208300
C      -3.830200   -2.607500    2.922000
H      -4.506700   -2.894600    3.717900
C      -3.113400   -0.967600   -3.395600
H      -2.956800   -0.676400   -4.428200
N       2.631000   -1.545700   -0.188800
N       1.459000    0.793500   -1.270800
N       1.355600    0.426200    1.446700
C       2.665400   -3.028300   -0.454400
C       4.100300   -3.558600   -0.542200
H       4.647100   -3.109500   -1.373400
H       4.085000   -4.638200   -0.702000
H       4.654700   -3.368700    0.379100
N      -0.773300    2.822500    0.286200
C       0.928500    2.016300   -1.335600
C       1.677000    2.639900    2.236600
H       1.254000    3.613300    2.448100
C       0.868500    1.634100    1.718400
C      -0.536300    2.159100   -1.001900
H      -0.996100    2.747100   -1.790900
H      -0.992300    1.163200   -1.031000
C       2.773700    0.628900   -1.421800
C       3.056000    2.953100   -1.873700
H       3.684000    3.800000   -2.121100
C      -0.587000    1.889200    1.402600
H      -1.069200    0.922200    1.215300
H      -1.038200    2.314100    2.293900
C       1.702400    3.124000   -1.652600
H       1.243200    4.102800   -1.700900
C       2.659400    0.181800    1.596800
C       3.325100   -0.766200   -1.223400
H       3.232700   -1.281500   -2.176800
H       4.397400   -0.686900   -1.011000
C       1.917100   -3.770500    0.656800
H       2.472200   -3.808700    1.594000
H       1.751000   -4.801500    0.343300
H       0.942900   -3.312000    0.840000
C       3.134200   -1.179400    1.145300
H       4.229200   -1.205300    1.184100
H       2.763300   -1.902300    1.868100
C       3.606700    1.688700   -1.737100
H       4.670800    1.526700   -1.850500
C       3.523900    1.131900    2.107500
H       4.577600    0.908900    2.213700
C       3.016200    2.378500    2.448000
H       3.669100    3.143700    2.849300
C       1.923900   -3.325300   -1.761300
H       0.910200   -2.920500   -1.724800
H       1.855700   -4.405800   -1.893700
H       2.424700   -2.929000   -2.644500
C      -2.262800    4.214900    1.696800
H      -2.560100    3.503000    2.466900
H      -3.058400    4.958100    1.629800
H      -1.351100    4.722800    2.020100
C      -2.068100    3.564900    0.322100
C      -2.011900    4.711200   -0.694300
H      -2.920700    5.310200   -0.616300
H      -1.945600    4.371800   -1.727800
H      -1.156000    5.357900   -0.488300
C      -3.263800    2.650800    0.021900
H      -3.221300    2.250200   -0.993000
H      -4.199700    3.204700    0.122000
H      -3.297400    1.807500    0.715800
80
Complex 1, (kappa4-N4)Cu(carbazole), k4-1, wb97xd/def2tzvp/SMD(CH2Cl2)
Cu      0.129000    0.000100   -0.000300
N      -1.827700   -0.000800   -0.000100
C      -4.026600    0.063700   -0.715500
C      -4.026300   -0.066000    0.716100
C      -2.654300   -0.097400    1.083900
C      -2.654700    0.095500   -1.083700
C      -2.297100    0.218800   -2.433700
H      -1.250700    0.239800   -2.718600
C      -5.020500    0.156500   -1.689100
H      -6.068500    0.133500   -1.410200
C      -5.019800   -0.159000    1.690100
H      -6.067900   -0.136300    1.411600
C      -2.296200   -0.220600    2.433700
H      -1.249600   -0.241200    2.718200
C      -4.654300    0.279200   -3.017400
H      -5.415100    0.353000   -3.785100
C      -3.296700   -0.311400    3.380600
H      -3.031100   -0.407100    4.427400
C      -4.653200   -0.281600    3.018300
H      -5.413700   -0.355600    3.786300
C      -3.298000    0.309400   -3.380200
H      -3.032900    0.405100   -4.427200
N       0.972200   -2.417600   -0.043900
N       1.833000    0.005800   -1.347900
N       1.832800   -0.004600    1.347800
C      -0.053700   -3.480800   -0.290000
C       0.574900   -4.878900   -0.383500
H       1.237900   -4.974100   -1.245400
H      -0.210800   -5.629700   -0.488600
H       1.144600   -5.120700    0.516500
N       0.970400    2.418000    0.043800
C       2.360900    1.208800   -1.606800
C       3.909200    1.007600    1.898300
H       4.506000    1.908600    1.961300
C       2.598000    1.079400    1.439200
C       1.492600    2.408300   -1.323800
H       2.071600    3.313500   -1.552600
H       0.651800    2.369000   -2.014000
C       2.599000   -1.077700   -1.439100
C       4.437400    0.223800   -2.239400
H       5.456800    0.306100   -2.595400
C       2.040700    2.431500    1.033600
H       1.676300    2.895400    1.948500
H       2.886800    3.049300    0.704300
C       3.655900    1.356000   -2.069900
H       4.050700    2.344000   -2.266600
C       2.361600   -1.207200    1.606800
C       2.042700   -2.430100   -1.033600
H       1.678700   -2.894400   -1.948600
H       2.889200   -3.047400   -0.704200
C      -1.091400   -3.488400    0.834300
H      -0.704600   -3.913600    1.761400
H      -1.938200   -4.103400    0.526900
H      -1.462100   -2.482400    1.030400
C       1.494200   -2.407400    1.323800
H       2.073800   -3.312100    1.552700
H       0.653200   -2.368700    2.013800
C       3.910300   -1.004900   -1.898000
H       4.507700   -1.905500   -1.960900
C       3.656600   -1.353500    2.070200
H       4.052100   -2.341100    2.267000
C       4.437300   -0.220600    2.239800
H       5.456600   -0.302200    2.596000
C      -0.798900   -3.155500   -1.586400
H      -1.287200   -2.185400   -1.501900
H      -1.563700   -3.913000   -1.766600
H      -0.150500   -3.139300   -2.463100
C       0.571200    4.879100    0.383100
H       1.234100    4.974900    1.245000
H      -0.215000    5.629300    0.488200
H       1.140700    5.121300   -0.517000
C      -0.056400    3.480500    0.289800
C      -1.094100    3.487100   -0.834500
H      -1.941400    4.101500   -0.527100
H      -1.464000    2.480800   -1.030500
H      -0.707700    3.912600   -1.761600
C      -0.801200    3.154800    1.586200
H      -1.288800    2.184400    1.501900
H      -1.566500    3.911800    1.766400
H      -0.152700    3.139200    2.462800
80
TS3-4 complex 1, isomerization between kappa3/kappa4 isomers, wb97xd//def2tzvp/SMD(CH2Cl2)
Cu      0.492500   -0.706000    0.088500
N      -1.372100   -1.250200    0.113200
C      -3.541200   -1.482700   -0.653200
C      -3.589900   -1.264500    0.766300
C      -2.233400   -1.132000    1.168200
C      -2.160000   -1.456400   -0.984700
C      -1.759200   -1.602400   -2.320100
H      -0.706600   -1.570400   -2.579600
C      -4.502300   -1.654500   -1.648600
H      -5.557700   -1.667800   -1.398700
C      -4.617700   -1.137200    1.699800
H      -5.654200   -1.228200    1.393400
C      -1.924600   -0.883200    2.512600
H      -0.891300   -0.775300    2.823500
C      -4.094200   -1.797800   -2.962300
H      -4.829000   -1.929500   -3.747300
C      -2.958500   -0.761100    3.419100
H      -2.732000   -0.562100    4.460400
C      -4.300100   -0.883800    3.021800
H      -5.087500   -0.778400    3.758200
C      -2.728400   -1.770200   -3.288800
H      -2.430600   -1.880400   -4.325400
N       2.588400   -1.655800    0.160300
N       1.585500    0.520100   -1.342600
N       1.553900    0.715500    1.357700
C       2.487300   -3.157200    0.167800
N      -0.874500    2.350400   -0.151600
C       1.148200    1.754600   -1.604300
C       2.133900    3.005900    1.565300
H       1.824100    4.042400    1.542300
C       1.200800    2.002000    1.339600
C      -0.327800    2.002600   -1.454400
H      -0.563500    2.811700   -2.153600
H      -0.815600    1.099300   -1.843200
C       2.882500    0.239700   -1.439800
C       3.347700    2.441500   -2.226900
H       4.040000    3.193100   -2.585400
C      -0.262300    2.322200    1.168700
H      -0.782900    1.593900    1.802600
H      -0.403600    3.301900    1.639700
C       2.008000    2.744400   -2.056100
H       1.626900    3.735900   -2.262400
C       2.831200    0.377400    1.538300
C       3.322400   -1.141000   -1.004300
H       3.165400   -1.809900   -1.847900
H       4.402100   -1.120000   -0.816700
C       3.146700   -1.092300    1.398900
H       4.231800   -1.235700    1.458900
H       2.697200   -1.599700    2.248800
C       3.796900    1.173300   -1.902900
H       4.845000    0.914400   -1.979900
C       3.808800    1.322300    1.796800
H       4.835100    1.014800    1.949000
C       3.449200    2.660000    1.816300
H       4.191900    3.425400    2.003400
C      -2.236200    2.927600   -0.190900
C       1.626800   -3.605500   -1.016600
H       2.045200   -3.331300   -1.984800
H       1.537300   -4.692800   -1.002800
H       0.625300   -3.177400   -0.941200
C       1.771400   -3.625600    1.437600
H       1.478200   -4.668400    1.312100
H       2.403500   -3.575700    2.324700
H       0.865900   -3.039800    1.611600
C       3.866600   -3.821200    0.093200
H       3.759000   -4.904300    0.174700
H       4.369000   -3.609800   -0.852500
H       4.512500   -3.490500    0.909400
C      -3.070100    2.300400   -1.317400
H      -2.700300    2.548900   -2.312000
H      -3.099500    1.213000   -1.219900
H      -4.093400    2.673300   -1.250600
C      -2.144900    4.445900   -0.404900
H      -3.137400    4.902000   -0.444300
H      -1.589600    4.916100    0.410800
H      -1.632600    4.673400   -1.343200
C      -3.003300    2.644500    1.108600
H      -2.568300    3.138400    1.977400
H      -4.023200    3.017100    1.001900
H      -3.055200    1.571700    1.306400
80
TS2-3 complex 1, isomerization between kappa2/kappa3 isomers, wb97xd//def2tzvp/SMD(CH2Cl2)
Cu      0.085100   -0.588300   -0.431100
N      -1.586200   -1.519100   -0.310900
C      -3.843600   -1.773400   -0.736900
C      -3.614900   -2.065100    0.652300
C      -2.220600   -1.886700    0.847100
C      -2.567400   -1.451000   -1.265700
C      -2.438600   -1.094900   -2.614300
H      -1.465300   -0.845400   -3.022600
C      -4.975700   -1.727100   -1.549800
H      -5.953600   -1.964600   -1.145400
C      -4.437400   -2.420200    1.720900
H      -5.503800   -2.551900    1.574200
C      -1.664100   -2.067000    2.120000
H      -0.601800   -1.920700    2.278700
C      -4.837400   -1.367300   -2.877900
H      -5.707700   -1.324000   -3.521400
C      -2.497400   -2.417500    3.163700
H      -2.078400   -2.556700    4.153800
C      -3.876900   -2.595300    2.972700
H      -4.502300   -2.869400    3.813700
C      -3.572200   -1.057100   -3.401300
H      -3.485500   -0.778300   -4.445300
N       3.850300   -0.977100   -0.172600
N       1.234000    0.870100   -1.254200
N       1.141400    0.386100    1.390800
C       4.902000   -2.023000   -0.315300
N      -1.391800    2.171600    0.275500
C       0.732900    2.114800   -1.182700
C       1.438200    2.579300    2.250800
H       1.004600    3.536200    2.510900
C       0.638500    1.579600    1.723100
C      -0.759700    2.262200   -1.031800
H      -0.997200    3.240800   -1.462300
H      -1.185900    1.512200   -1.712700
C       2.543000    0.687800   -1.440800
C       2.900500    3.041800   -1.580000
H       3.551700    3.895600   -1.718000
C      -0.847400    1.757000    1.560600
H      -1.286200    0.800800    1.871300
H      -1.144000    2.496300    2.312400
C       1.547200    3.222100   -1.340400
H       1.119200    4.213600   -1.277000
C       2.446500    0.158400    1.515300
C       3.070100   -0.725400   -1.382800
H       2.213600   -1.411700   -1.468900
H       3.697900   -0.877800   -2.255600
C       2.969100   -1.155000    0.981100
H       3.514400   -1.650400    1.779500
H       2.102000   -1.785600    0.734900
C       3.404800    1.758100   -1.630100
H       4.458300    1.571700   -1.791200
C       3.304900    1.106200    2.057000
H       4.359600    0.884000    2.154200
C       2.790200    2.331300    2.434600
H       3.434800    3.092000    2.857100
C      -2.809300    2.597900    0.313600
C      -3.596500    1.815500    1.374700
H      -4.649000    2.096100    1.311900
H      -3.523100    0.739700    1.199000
H      -3.265700    2.024100    2.391900
C      -3.518800    2.323100   -1.019800
H      -3.116800    2.907300   -1.847500
H      -3.464500    1.264000   -1.281200
H      -4.571700    2.590100   -0.917600
C      -2.878500    4.099600    0.626400
H      -2.359300    4.675800   -0.144000
H      -3.913000    4.449800    0.670600
H      -2.408000    4.314200    1.589300
C       4.301800   -3.413500   -0.553500
H       5.093900   -4.156900   -0.665700
H       3.671300   -3.721400    0.283500
H       3.696600   -3.430500   -1.462700
C       5.832000   -1.659200   -1.478300
H       6.164500   -0.622000   -1.396200
H       6.712300   -2.302500   -1.448500
H       5.372200   -1.801900   -2.456200
C       5.768600   -2.042000    0.949100
H       6.637800   -2.679100    0.780400
H       6.122500   -1.036200    1.186000
H       5.250100   -2.442000    1.820200
92
(kappa3-N4)Cu(dibenzocarbazole), k3-4, wb97xd/def2tzvp/SMD(CH2Cl2)
Cu     -1.204200    0.746500   -0.481700
N       0.740300    0.930600   -0.589800
C       1.539800    1.440800    0.383300
C       1.099500    2.191600    1.500900
H       0.039200    2.374100    1.635100
C       2.015200    2.648100    2.391900
H       1.702100    3.207200    3.266400
C       3.415600    2.459900    2.175300
C       4.350200    3.054900    3.048000
H       3.976800    3.584800    3.917700
C       5.697200    2.998200    2.801500
H       6.400600    3.466600    3.478900
C       6.152600    2.361900    1.636900
H       7.209600    2.364500    1.398400
C       5.267600    1.750700    0.785100
H       5.641600    1.316800   -0.129900
C       3.878300    1.727600    1.043700
C       2.900000    1.106400    0.197300
C       2.908800    0.235600   -0.949400
C       3.847800   -0.649700   -1.577000
C       5.109600   -0.993500   -1.040900
H       5.397900   -0.603900   -0.076700
C       5.958900   -1.858400   -1.683700
H       6.914000   -2.102600   -1.233900
C       5.592200   -2.440400   -2.906400
H       6.271900   -3.110500   -3.418300
C       4.348800   -2.182500   -3.421700
H       4.028800   -2.662100   -4.340500
C       3.443500   -1.321600   -2.767000
C       2.107400   -1.185600   -3.256300
H       1.837600   -1.712800   -4.164400
C       1.180100   -0.468600   -2.573400
H       0.148500   -0.416300   -2.903800
C       1.570300    0.225400   -1.402200
N      -3.100200    1.897000   -0.921300
N      -2.514000   -0.881700   -1.094900
N      -2.356800    0.355800    1.347800
N      -0.853200   -2.681700    1.280600
C      -1.783600    3.982800   -0.671500
H      -2.186300    4.242900    0.307200
H      -1.512500    4.918500   -1.162400
H      -0.873800    3.397000   -0.527600
C      -2.772500    3.223000   -1.560000
C      -2.070200    2.992600   -2.901600
H      -1.279900    2.244900   -2.800800
H      -1.610800    3.927300   -3.224600
H      -2.752800    2.682900   -3.693200
C      -4.027900    4.072000   -1.784800
H      -4.760400    3.546600   -2.401100
H      -3.760300    4.994100   -2.303900
H      -4.503900    4.349600   -0.842600
C      -3.858800    0.996700   -1.805200
H      -3.462800    1.081400   -2.814200
H      -4.919200    1.270200   -1.844200
C      -3.740600   -0.455600   -1.406400
C      -4.839500   -1.292400   -1.344300
H      -5.823000   -0.919000   -1.598300
C      -4.655800   -2.601800   -0.922600
H      -5.497600   -3.280400   -0.863200
C      -3.393100   -3.016600   -0.547500
H      -3.218200   -4.016000   -0.171000
C      -2.335500   -2.119100   -0.635100
C      -0.949500   -2.499900   -0.172200
H      -0.689500   -3.433700   -0.662500
H      -0.249200   -1.737800   -0.531000
C       0.211200   -3.649200    1.679500
C      -0.125300   -5.029700    1.103700
H      -1.134300   -5.328800    1.396700
H       0.577600   -5.766200    1.496100
H      -0.052900   -5.074500    0.017300
C       0.225100   -3.806400    3.204700
H       0.682400   -2.960200    3.717500
H       0.811500   -4.687600    3.468000
H      -0.787900   -3.944500    3.589700
C       1.600400   -3.207400    1.201400
H       1.656900   -3.168700    0.111600
H       2.362900   -3.907700    1.549100
H       1.853400   -2.218000    1.589200
C      -0.772600   -1.387200    1.967800
H      -0.093000   -0.694800    1.457100
H      -0.388900   -1.542700    2.971100
C      -2.120100   -0.717700    2.101200
C      -3.093400   -1.238500    2.944200
H      -2.871000   -2.109400    3.546800
C      -4.340400   -0.644500    2.973000
H      -5.119000   -1.030900    3.619000
C      -4.594700    0.431000    2.135500
H      -5.575300    0.887000    2.093200
C      -3.574400    0.899100    1.325800
C      -3.798800    2.045800    0.365000
H      -4.877200    2.170300    0.217100
H      -3.443200    2.948200    0.857300
92
(kappa4-N4)Cu(dibenzocarbazole), k4-4, wb97xd/def2tzvp/SMD(CH2Cl2)
Cu     -1.080800    0.182000    0.096300
N       0.874600    0.082900    0.061600
C       1.632600   -0.799300   -0.639500
C       1.134900   -1.799500   -1.510300
H       0.065100   -1.879100   -1.669400
C       2.009200   -2.631500   -2.129100
H       1.654300   -3.393400   -2.814100
C       3.409600   -2.573000   -1.848600
C       4.280200   -3.533700   -2.403600
H       3.871000   -4.255000   -3.102900
C       5.604900   -3.586200   -2.055500
H       6.257600   -4.335500   -2.486200
C       6.096300   -2.684100   -1.100200
H       7.125600   -2.755300   -0.769100
C       5.278300   -1.720800   -0.565600
H       5.669600   -1.076500    0.206700
C       3.925500   -1.591000   -0.953700
C       3.017100   -0.609700   -0.432500
C       3.104000    0.557100    0.407000
C       4.138800    1.440900    0.863200
C       5.470400    1.433300    0.389000
H       5.744800    0.753500   -0.403100
C       6.414400    2.308000    0.865200
H       7.422500    2.274300    0.469100
C       6.079000    3.254800    1.844500
H       6.830400    3.933800    2.228600
C       4.781000    3.336300    2.276800
H       4.492700    4.094700    2.996800
C       3.783800    2.469000    1.784300
C       2.417700    2.668800    2.154800
H       2.187300    3.462400    2.856700
C       1.425800    1.928900    1.599700
H       0.382000    2.113800    1.829400
C       1.762000    0.883800    0.705000
N      -1.895300    1.477200   -1.909900
N      -2.842000    1.100900    0.782600
N      -2.686300   -1.095300   -0.779600
N      -1.925100   -1.397900    1.983200
C       0.231400    1.505300   -3.198200
H       0.619700    0.792000   -2.472000
H       1.050000    2.163400   -3.491900
H      -0.086300    0.967500   -4.092300
C      -0.244500    3.269500   -1.547800
H      -0.958800    3.932400   -1.058200
H       0.502500    3.901800   -2.030700
H       0.252900    2.675200   -0.781800
C      -1.520800    3.196500   -3.708100
H      -2.027900    2.567200   -4.442900
H      -0.743300    3.755300   -4.232500
H      -2.240300    3.919900   -3.320100
C      -0.888100    2.353400   -2.591400
C      -3.038300    2.227600   -1.403200
H      -3.862000    2.247400   -2.128700
H      -2.749400    3.267100   -1.259300
C      -3.613100    1.761100   -0.078700
C      -4.947700    2.032700    0.201600
H      -5.547300    2.572100   -0.520400
C      -5.493600    1.583100    1.386200
H      -6.531500    1.779400    1.624100
C      -4.703800    0.830700    2.241400
H      -5.109500    0.406000    3.149900
C      -3.384900    0.595600    1.899000
C      -2.505900   -0.290100    2.743900
H      -1.696300    0.327100    3.129900
H      -3.096900   -0.640800    3.600800
C      -0.893900   -2.173100    2.741400
C       0.111500   -1.219400    3.390900
H       0.476300   -0.489400    2.668000
H       0.966700   -1.796400    3.745100
H      -0.301800   -0.694000    4.252700
C      -0.110100   -3.047600    1.760600
H      -0.730800   -3.780300    1.243900
H       0.657500   -3.602700    2.302500
H       0.380500   -2.426200    1.013000
C      -1.519600   -3.049400    3.836200
H      -2.105800   -2.452700    4.538500
H      -0.732300   -3.549000    4.404200
H      -2.167000   -3.823700    3.419900
C      -2.952600   -2.243300    1.389000
H      -3.829400   -2.331000    2.044400
H      -2.568100   -3.255900    1.280000
C      -3.456200   -1.829100    0.016800
C      -4.731900   -2.227700   -0.372300
H      -5.335900   -2.827300    0.297000
C      -5.217300   -1.825700   -1.599700
H      -6.208200   -2.120100   -1.922700
C      -4.435700   -0.996800   -2.390200
H      -4.803900   -0.610200   -3.331300
C      -3.177900   -0.640600   -1.938500
C      -2.312200    0.323200   -2.711400
H      -1.421500   -0.219200   -3.024000
H      -2.855400    0.625200   -3.616900
