54
Complex 5-MeCN, gas-phase optimized triplet, wb97xd/def2tzvp
Ni     -1.173400   -0.525400   -0.686500
Ni      1.217400    0.170000    0.211500
F       2.857500    0.441000    2.458200
F       2.356800   -1.586400    1.905400
F       1.376300   -0.859300    4.218500
F      -0.201600   -1.228100    2.811500
F       0.278700    0.792500    3.402600
F       3.964900   -0.346000    0.108700
F       3.107100    0.508100   -1.683700
F       1.904700   -1.859900   -2.282300
F       2.738100   -2.761200   -0.504900
F       4.030200   -1.925600   -1.997800
F       1.336100    2.483800    1.596200
F       3.113700    2.213900    0.399600
F       1.626200    2.790400   -1.872000
F      -0.128900    3.032700   -0.634600
F       1.602200    4.259100   -0.309700
C       1.875400   -0.335900    1.982600
C       0.784800   -0.390100    3.107700
C       2.878600   -0.353500   -0.677800
C       2.860700   -1.763300   -1.359700
C       1.786500    2.031500    0.416400
C       1.198500    3.023200   -0.644100
F       0.357000    0.437700   -1.520400
F       0.361000   -1.574900    0.029400
F      -0.550600    0.640900    0.824300
N      -2.920800    0.660500   -0.970900
N      -2.907600   -1.100600    0.404500
C      -2.652200    2.496200   -2.504800
H      -1.670000    2.044700   -2.626700
H      -2.525400    3.534700   -2.196100
H      -3.179700    2.496900   -3.461200
C      -3.442200    1.746800   -1.484500
C      -4.729100    2.184900   -1.071300
H      -5.136700    3.085200   -1.511100
C      -5.430600    1.490700   -0.130100
H      -6.407700    1.828600    0.193700
C      -4.865600    0.325000    0.434000
C      -3.605300   -0.033500   -0.037500
C      -5.413900   -0.508500    1.434600
H      -6.390000   -0.285400    1.848400
C      -4.697500   -1.581400    1.877000
H      -5.091700   -2.228100    2.649300
C      -3.412500   -1.864800    1.340700
C      -2.605800   -3.026700    1.815700
H      -3.116400   -3.961500    1.573500
H      -2.486300   -2.986000    2.899100
H      -1.621300   -3.015600    1.352600
N      -1.364100   -1.791100   -2.310100
C      -0.910600   -2.447500   -3.126300
C      -0.292400   -3.269100   -4.145500
H       0.355300   -2.644600   -4.759700
H      -1.054200   -3.735500   -4.768600
H       0.311300   -4.037000   -3.663200
54
Complex 5-MeCN, gas-phase optimized singlet, wb97xd/def2tzvp
Ni      1.089900   -0.939500    0.459300
N       3.451900    0.336100    1.068000
N       2.662200   -0.987600   -0.621000
N       1.309800   -2.608700    1.271600
C       4.062500    1.761600    2.904000
H       3.253200    1.222800    3.389800
H       3.764000    2.807900    2.803600
H       4.958200    1.732000    3.526500
C       4.326700    1.183400    1.550100
C       5.482100    1.569400    0.819500
H       6.176000    2.273800    1.258700
C       5.700600    1.047900   -0.417000
H       6.575700    1.319100   -0.995200
C       4.760300    0.144400   -0.958100
C       3.644000   -0.161000   -0.165000
C       4.846600   -0.453800   -2.229100
H       5.693900   -0.235100   -2.868200
C       3.858200   -1.294000   -2.643700
H       3.895400   -1.762800   -3.616600
C       2.743800   -1.548600   -1.813600
C       1.644800   -2.454700   -2.253900
H       1.697800   -3.389300   -1.689400
H       1.735300   -2.686900   -3.312900
H       0.666200   -2.008800   -2.051800
C       1.132700   -3.602000    1.800300
C       0.863900   -4.854400    2.473800
H      -0.210800   -5.035800    2.454400
H       1.202400   -4.795000    3.507500
H       1.380100   -5.668400    1.966700
Ni     -1.304400    0.239800   -0.091500
F      -2.696200    2.092200   -1.635900
F      -2.679700    0.087400   -2.422400
F      -1.357300    1.788500   -3.910500
F      -0.002300    0.355200   -3.062300
F      -0.042500    2.379700   -2.320200
F      -4.088200    0.253200   -0.128100
F      -3.160400   -0.268500    1.754400
F      -2.417000   -2.704300    0.740200
F      -3.410500   -2.231800   -1.123800
F      -4.510700   -2.232100    0.714900
F      -0.896300    2.907800    0.182600
F      -2.786200    2.331100    1.071300
F      -1.390600    1.180000    3.179500
F       0.463900    1.785900    2.252800
F      -1.011400    3.253600    2.780200
C      -1.942000    0.995600   -1.775800
C      -0.787200    1.383300   -2.766600
C      -3.066800   -0.407200    0.423600
C      -3.324900   -1.931100    0.156300
C      -1.512500    1.937100    0.889300
C      -0.845500    2.009600    2.304400
F      -0.443200   -0.684600    1.441800
F      -0.902500   -1.316700   -1.020700
F       0.633700    0.654700   -0.326200
54
Complex 5-MeCN, gas-phase optimized, fragment-guess (antiferro coupling), wb97xd/def2tzvp
Ni      1.089700   -0.939400    0.460300
N       3.451300    0.337800    1.067800
N       2.662000   -0.987900   -0.619900
N       1.310000   -2.607900    1.273700
C       4.061700    1.765200    2.902400
H       3.253000    1.226200    3.389000
H       3.762100    2.811000    2.800700
H       4.957600    1.737100    3.524700
C       4.326100    1.185600    1.549100
C       5.481600    1.570900    0.818300
H       6.175500    2.275700    1.256900
C       5.700200    1.048200   -0.417700
H       6.575400    1.318800   -0.996100
C       4.760000    0.144100   -0.957900
C       3.643700   -0.160600   -0.164700
C       4.846600   -0.455500   -2.228300
H       5.694000   -0.237400   -2.867500
C       3.858400   -1.296300   -2.642100
H       3.895800   -1.766200   -3.614500
C       2.744000   -1.550200   -1.811800
C       1.645100   -2.457000   -2.251500
H       1.698500   -3.391100   -1.686300
H       1.735700   -2.689800   -3.310200
H       0.666500   -2.011200   -2.049600
C       1.133900   -3.601000    1.803300
C       0.866400   -4.853000    2.478000
H       1.205500   -4.792500    3.511400
H       1.382600   -5.667100    1.971100
H      -0.208200   -5.035000    2.459500
Ni     -1.304400    0.239700   -0.091700
F      -2.695300    2.091300   -1.638000
F      -2.678200    0.086000   -2.423400
F      -1.354800    1.786600   -3.911500
F      -0.000600    0.353400   -3.061900
F      -0.041000    2.378100   -2.320500
F      -4.088300    0.253200   -0.129800
F      -3.161500   -0.267600    1.753400
F      -2.417900   -2.704000    0.741200
F      -3.409900   -2.232500   -1.123800
F      -4.511500   -2.231600    0.714000
F      -0.896500    2.907900    0.181300
F      -2.787000    2.331600    1.069200
F      -1.392500    1.181200    3.178600
F       0.462500    1.786900    2.252700
F      -1.013200    3.254700    2.778800
C      -1.941000    0.994500   -1.776900
C      -0.785500    1.381700   -2.767100
C      -3.067200   -0.407100    0.422800
C      -3.325200   -1.931100    0.156200
C      -1.513100    1.937500    0.888100
C      -0.847000    2.010600    2.303500
F      -0.443600   -0.683900    1.442500
F      -0.901900   -1.317400   -1.019800
F       0.633600    0.654700   -0.325700
22
L3, optimized m06l/def2tzvp/MeCN(SMD)
N       1.148200   -1.090100   -0.000000
N      -1.148200   -1.090100   -0.000000
C      -3.551600   -1.260500    0.000000
H      -4.163700   -1.030800   -0.873500
H      -4.163300   -1.031300    0.873800
H      -3.327100   -2.323800   -0.000300
C      -2.302100   -0.448700   -0.000000
C      -2.388500    0.963600   -0.000000
H      -3.363000    1.434800   -0.000000
C      -1.244400    1.705500    0.000000
H      -1.274400    2.789100    0.000000
C       0.000000    1.048200    0.000000
C      -0.000000   -0.370700    0.000000
C       1.244400    1.705500    0.000000
H       1.274400    2.789100    0.000000
C       2.388500    0.963600   -0.000000
H       3.363000    1.434800   -0.000000
C       2.302100   -0.448700   -0.000000
C       3.551600   -1.260500   -0.000000
H       3.327100   -2.323800   -0.000200
H       4.163400   -1.031200    0.873800
H       4.163600   -1.030900   -0.873600
16
L1, optimized m06l/def2tzvp/MeCN(SMD)
N       1.149300   -1.418600   -0.000000
N      -1.149300   -1.418600   -0.000000
C      -2.389400    0.645000    0.000000
H      -3.364800    1.111700    0.000000
C      -1.241600    1.385500    0.000000
H      -1.265200    2.469100    0.000000
C       0.000000    0.722000    0.000000
C      -0.000000   -0.700400   -0.000000
C       1.241600    1.385500    0.000000
H       1.265200    2.469100    0.000000
C       2.389400    0.645000    0.000000
H       3.364800    1.111700    0.000000
C      -2.285000   -0.757000   -0.000000
H      -3.191400   -1.356600   -0.000000
C       2.285000   -0.757000    0.000000
H       3.191400   -1.356600   -0.000000
59
trans-(L3)2Ni(C2F5)2, optimized m06l/def2tzvp/MeCN(SMD)
Ni      0.000000   -0.000000   -0.000000
F       0.155700   -0.976800   -2.671000
N       1.593600    0.825800   -0.739000
C       0.125400   -1.475100   -1.367200
F      -0.964400   -2.342500   -1.380000
N       2.622800   -0.274500    0.985900
C       1.314000   -2.444800   -1.331400
F       2.473100   -1.829600   -1.598000
C       3.508500   -1.522400    2.829800
H       2.799500   -1.088900    3.536400
H       4.440600   -1.724200    3.351200
H       3.082600   -2.472100    2.501300
F       1.197800   -3.437500   -2.238200
C       3.705700   -0.613400    1.665900
F       1.421500   -3.032300   -0.132700
C       4.989600   -0.146800    1.310600
H       5.846800   -0.454600    1.894500
C       5.130100    0.687300    0.237200
H       6.101400    1.064500   -0.059500
C       3.992500    1.063400   -0.498900
C       2.752100    0.539100   -0.072100
C       4.002400    1.910200   -1.622800
H       4.940900    2.323900   -1.971400
C       2.826200    2.197900   -2.249000
H       2.792800    2.853900   -3.108200
C       1.614300    1.643300   -1.783900
C       0.333000    1.989600   -2.449600
H      -0.507300    1.471100   -1.991100
H       0.369700    1.740800   -3.510700
H       0.161200    3.065900   -2.387600
F      -0.155500    0.976700    2.670900
N      -1.593500   -0.825800    0.739000
C      -0.125400    1.475100    1.367200
F       0.964200    2.342600    1.379800
N      -2.622700    0.274500   -0.985900
C      -1.314200    2.444500    1.331400
F      -2.473100    1.829100    1.597900
C      -3.508400    1.522500   -2.829700
H      -2.799300    1.089000   -3.536400
H      -4.440500    1.724400   -3.351100
H      -3.082500    2.472200   -2.501300
F      -1.198200    3.437200    2.238300
C      -3.705500    0.613500   -1.665900
F      -1.421800    3.032000    0.132700
C      -4.989500    0.146900   -1.310700
H      -5.846600    0.454700   -1.894600
C      -5.130000   -0.687300   -0.237200
H      -6.101300   -1.064400    0.059500
C      -3.992400   -1.063300    0.498900
C      -2.752000   -0.539100    0.072100
C      -4.002400   -1.910000    1.622800
H      -4.940900   -2.323800    1.971400
C      -2.826200   -2.197600    2.249100
H      -2.792800   -2.853500    3.108400
C      -1.614300   -1.643100    1.784000
C      -0.333000   -1.989100    2.450000
H       0.507200   -1.470500    1.991500
H      -0.369900   -1.740000    3.511000
H      -0.161100   -3.065400    2.388300
37
cis-(L3)Ni(C2F5)2, optimized m06l/def2tzvp/MeCN(SMD)
Ni      0.213300   -0.001200   -0.014400
F       1.088900   -2.159600    1.343700
F       2.789500   -0.922700    0.851000
F       0.785300   -2.605800   -1.478600
F       2.647600   -1.550600   -1.732400
F       2.568600   -3.310500   -0.487000
F       2.779200    1.031700   -0.780700
F       1.046100    2.186300   -1.353300
F       2.500000    1.666700    1.790200
F       2.398500    3.412600    0.526600
F       0.606900    2.639300    1.449700
C       1.563300   -1.307200    0.363200
C       1.517400    1.362300   -0.347500
C       1.896100   -2.202900   -0.844200
C       1.759100    2.279800    0.865700
N      -1.496600   -1.124900    0.238800
N      -1.536300    1.058400   -0.285300
C      -2.093500   -2.284600    0.516200
C      -3.503600   -2.375000    0.560400
H      -3.941100   -3.337000    0.788100
C      -4.293300   -1.289600    0.321100
H      -5.373300   -1.359300    0.354400
C      -3.681700   -0.062300    0.019200
C      -2.277900   -0.043000   -0.007300
C      -2.175200    2.196800   -0.559600
C      -3.587500    2.249500   -0.545800
H      -4.060200    3.196000   -0.767800
C      -4.337600    1.146500   -0.262500
H      -5.419700    1.187200   -0.252400
C      -1.310400   -3.512500    0.806200
H      -0.448800   -3.621700    0.158000
H      -0.942300   -3.493700    1.832400
H      -1.945200   -4.388700    0.702900
C      -1.436000    3.434700   -0.915200
H      -0.592900    3.621400   -0.259400
H      -1.043000    3.362700   -1.929500
H      -2.105700    4.289800   -0.880300
47
trans-(L1)2Ni(C2F5)2, optimized m06l/def2tzvp/MeCN(SMD)
Ni     -0.000000    0.000000   -0.000000
F      -0.310900   -2.051400    1.949600
N      -1.732300    0.241100    0.783200
C       0.009100   -1.915600    0.601900
F       1.234400   -2.564600    0.491700
N      -2.573000    0.040500   -1.346600
C      -0.946300   -2.876100   -0.112600
F      -2.227900   -2.569700    0.120900
F      -0.785100   -4.158300    0.271100
F      -0.745300   -2.840800   -1.437700
C      -4.931400    0.261600   -1.761300
H      -5.724400    0.248100   -2.496000
C      -5.187700    0.485200   -0.438400
H      -6.193700    0.657100   -0.075600
C      -4.116600    0.491400    0.476800
C      -2.819200    0.260400   -0.041200
C      -4.259300    0.711600    1.858900
H      -5.245500    0.891000    2.269000
C      -3.148200    0.695400    2.655800
H      -3.210300    0.863900    3.721100
F       0.311000    2.051400   -1.949600
N       1.732300   -0.241000   -0.783200
C      -0.009100    1.915600   -0.601900
F      -1.234400    2.564700   -0.491700
N       2.573000   -0.040600    1.346600
C       0.946300    2.876100    0.112700
F       2.227900    2.569600   -0.120700
F       0.785300    4.158300   -0.271000
F       0.745200    2.840900    1.437800
C       4.931300   -0.261700    1.761300
H       5.724300   -0.248200    2.495900
C       5.187700   -0.485200    0.438400
H       6.193600   -0.657100    0.075600
C       4.116600   -0.491400   -0.476800
C       2.819100   -0.260400    0.041100
C       4.259300   -0.711600   -1.858900
H       5.245500   -0.891000   -2.269100
C       3.148100   -0.695400   -2.655900
H       3.210300   -0.863800   -3.721200
C      -3.602200    0.045200   -2.165100
H      -3.383600   -0.132800   -3.213700
C      -1.897600    0.454600    2.076500
H      -0.999200    0.435800    2.681600
C       3.602200   -0.045300    2.165000
H       3.383600    0.132700    3.213700
C       1.897600   -0.454500   -2.076600
H       0.999200   -0.435700   -2.681700
31
cis-(L1)Ni(C2F5)2, optimized m06l/def2tzvp/MeCN(SMD)
Ni      0.130800    0.000100   -0.000400
F       0.908700   -2.103900    1.506900
F       2.660700   -0.957400    0.910600
F       0.542600   -2.925800   -1.053500
F       2.234900   -1.756200   -1.721500
F       2.513500   -3.331400   -0.274500
F       2.659800    0.957300   -0.912600
F       0.908000    2.105600   -1.505900
F       2.236400    1.754500    1.721300
F       2.514800    3.330500    0.275200
F       0.544100    2.925100    1.054800
C       1.418500   -1.335500    0.466800
C       1.418400    1.335700   -0.467100
C       1.683100   -2.346000   -0.657800
C       1.684300    2.345100    0.658300
N      -1.549600   -1.051500    0.353700
N      -1.549400    1.051300   -0.354500
C      -3.554800   -2.266400    0.761600
H      -3.998000   -3.200700    1.075200
C      -4.339600   -1.200900    0.402700
H      -5.419800   -1.269600    0.424900
C      -3.721600    0.000400    0.000200
C      -2.320700    0.000100   -0.000300
C      -3.554200    2.267300   -0.761000
H      -3.997200    3.201800   -1.074200
C      -4.339200    1.202100   -0.401900
H      -5.419400    1.271200   -0.423500
C      -2.153300    2.161700   -0.728700
H      -1.524400    2.996200   -1.011500
C      -2.153900   -2.161400    0.728500
H      -1.525200   -2.996100    1.011400
53
trans-(L3)2Ni(Me)2, optimized m06l/def2tzvp/MeCN(SMD)
Ni     -0.000000   -0.000000   -0.000400
N       1.652000   -0.985400   -0.008500
N       2.750400    1.037200   -0.029300
C       3.705900    3.236400   -0.039500
H       3.045400    3.545800   -0.849400
H       4.660500    3.744400   -0.151500
H       3.245100    3.578400    0.888800
C       3.861600    1.753900   -0.024500
C       5.141200    1.159000    0.002600
H       6.021400    1.788100    0.005900
C       5.246000   -0.202500    0.018700
H       6.212100   -0.692900    0.034100
C       4.079300   -0.988200    0.012000
C       2.837700   -0.304100   -0.006700
C       4.070500   -2.393400    0.017100
H       5.008400   -2.934900    0.031300
C       2.871200   -3.045800   -0.001400
H       2.820300   -4.126100   -0.005100
C       1.666300   -2.318400   -0.016400
C       0.354000   -3.012800   -0.051100
H      -0.207000   -2.715700   -0.940200
H      -0.257100   -2.720500    0.804800
H       0.472300   -4.094100   -0.051500
N      -1.652000    0.985300    0.008000
N      -2.750400   -1.037200    0.028400
C      -3.705900   -3.236400    0.038200
H      -3.046300   -3.546200    0.848600
H      -4.660700   -3.744400    0.149100
H      -3.244300   -3.577900   -0.889900
C      -3.861600   -1.753900    0.023900
C      -5.141300   -1.158900   -0.002000
H      -6.021500   -1.788000   -0.005200
C      -5.246100    0.202500   -0.017400
H      -6.212100    0.693000   -0.031900
C      -4.079300    0.988300   -0.011000
C      -2.837800    0.304100    0.006600
C      -4.070500    2.393400   -0.015300
H      -5.008400    2.935000   -0.028600
C      -2.871200    3.045800    0.002800
H      -2.820300    4.126100    0.007000
C      -1.666300    2.318400    0.016600
C      -0.354000    3.012800    0.050900
H       0.207100    2.716200    0.940100
H       0.257100    2.719900   -0.804900
H      -0.472200    4.094000    0.050700
C      -0.058900   -0.010000   -2.015200
H      -0.052800    1.013500   -2.411100
H       0.774700   -0.542900   -2.485800
H      -0.985500   -0.477700   -2.370300
C       0.058900    0.010000    2.014500
H      -0.774700    0.542700    2.485200
H       0.053300   -1.013400    2.410500
H       0.985500    0.478000    2.369400
31
cis-(L3)Ni(Me)2, optimized m06l/def2tzvp/MeCN(SMD)
Ni      1.590000   -0.014500   -0.000200
C       2.953800    1.329700   -0.078100
H       2.605100    2.140400   -0.726400
H       3.090400    1.740300    0.929700
H       3.932600    1.002700   -0.434700
C       2.929400   -1.382800    0.081400
H       2.564800   -2.186400    0.729700
H       3.060800   -1.796700   -0.925800
H       3.913300   -1.073200    0.439700
N      -0.106800    1.113500   -0.001400
N      -0.127700   -1.112000   -0.000500
C      -0.694000    2.304800    0.012500
C      -2.102800    2.408400    0.019900
H      -2.543200    3.396200    0.032900
C      -2.895400    1.292000    0.010600
H      -3.975300    1.373800    0.013400
C      -2.287600    0.021100    0.000900
C      -0.886200    0.007900   -0.000300
C      -0.737300   -2.292000   -0.014100
C      -2.147800   -2.369100   -0.019000
H      -2.606600   -3.348600   -0.031600
C      -2.919400   -1.238100   -0.007900
H      -4.000600   -1.299600   -0.008900
C       0.167700    3.514100    0.012600
H       0.955800    3.429500    0.759700
H       0.659700    3.634200   -0.954100
H      -0.412100    4.412200    0.208300
C       0.101400   -3.517400   -0.016300
H       0.895300   -3.443700   -0.758400
H       0.585200   -3.652500    0.952600
H      -0.494400   -4.403200   -0.220200
53
trans-(L3)2Ni(CF3)2, optimized m06l/def2tzvp/MeCN(SMD)
Ni     -0.000000    0.000000    0.000200
F       0.153700    1.477200    2.407400
N      -1.651500    1.014800   -0.054100
C      -0.014700    0.174800    1.967300
F       0.938500   -0.516400    2.682600
N      -2.667300   -1.040400    0.000600
C      -3.539700   -3.272500    0.043400
H      -2.866500   -3.567300   -0.761900
H      -4.473900   -3.818300   -0.060300
H      -3.066300   -3.580800    0.977300
C      -3.751400   -1.797800    0.033200
C      -5.050600   -1.246800    0.061700
H      -5.906900   -1.907400    0.092700
C      -5.207800    0.110300    0.039300
H      -6.191600    0.563600    0.050000
C      -4.070900    0.936400   -0.007800
C      -2.811400    0.293300   -0.014500
C      -4.099200    2.341900   -0.062000
H      -5.052200    2.857000   -0.056100
C      -2.923900    3.029300   -0.135200
H      -2.906700    4.109000   -0.195700
C      -1.693900    2.338700   -0.137300
C      -0.414800    3.082500   -0.263200
H       0.442200    2.409900   -0.227600
H      -0.316000    3.825900    0.528800
H      -0.394400    3.627800   -1.209000
F      -0.152800   -1.477300   -2.407000
N       1.651500   -1.014700    0.054300
C       0.014600   -0.174800   -1.966900
F      -0.939000    0.515600   -2.682300
N       2.667400    1.040400   -0.000100
C       3.540000    3.272500   -0.042700
H       2.866400    3.567100    0.762300
H       4.474200    3.818200    0.061600
H       3.067000    3.581200   -0.976800
C       3.751500    1.797800   -0.033000
C       5.050700    1.246700   -0.062300
H       5.907000    1.907200   -0.093500
C       5.207800   -0.110400   -0.040300
H       6.191600   -0.563800   -0.051500
C       4.070900   -0.936400    0.007200
C       2.811400   -0.293300    0.014500
C       4.099100   -2.342000    0.061000
H       5.052000   -2.857100    0.054600
C       2.923800   -3.029400    0.134500
H       2.906600   -4.109000    0.194800
C       1.693900   -2.338700    0.137100
C       0.414800   -3.082500    0.263100
H      -0.442300   -2.409800    0.229000
H       0.315300   -3.824800   -0.529800
H       0.395100   -3.629100    1.208100
F      -1.190000   -0.207700    2.582600
F       1.189600    0.208700   -2.582300
31
cis-(L3)Ni(CF3)2, optimized m06l/def2tzvp/MeCN(SMD)
Ni      0.695600   -0.000600   -0.000300
F       1.527600   -2.305600    1.126900
F       3.155500   -0.914400    0.984200
F       3.158800    0.914400   -0.978200
F       1.528300    2.301500   -1.131600
C       2.029000   -1.312200    0.319300
C       2.028700    1.311400   -0.319200
F       2.502700   -1.976200   -0.780500
F       2.496400    1.979500    0.780800
N      -0.997600   -1.110500   -0.076100
N      -0.996700    1.110300    0.075900
C      -1.591400   -2.290500   -0.209300
C      -3.002700   -2.374800   -0.229400
H      -3.451500   -3.352400   -0.339900
C      -3.784100   -1.258400   -0.116500
H      -4.864500   -1.329700   -0.125700
C      -3.165700    0.000800    0.000600
C      -1.765900    0.000200    0.000300
C      -1.589500    2.290900    0.208800
C      -3.000700    2.376300    0.229800
H      -3.448700    3.354200    0.340200
C      -3.783000    1.260400    0.117900
H      -4.863400    1.332600    0.127700
C      -0.764800   -3.514500   -0.339500
H       0.171400   -3.308000   -0.851000
H      -0.518000   -3.915500    0.644800
H      -1.309600   -4.287100   -0.877000
C      -0.761700    3.514300    0.337400
H       0.174500    3.307400    0.848800
H      -0.514800    3.913800   -0.647500
H      -1.305600    4.288000    0.874100
59
cis-(L3)2Ni(C2F5)2
Ni      0.789400    0.000100   -0.000100
F       1.733400    1.652600    2.094700
F       3.364500    0.555800    1.179600
C       2.142900    1.120600    0.871600
F       1.732900   -1.653900   -2.093700
F       3.363100   -0.551500   -1.183900
C       2.143700   -1.118900   -0.872300
C       2.500100    2.389000    0.072200
C       2.505300   -2.385300   -0.071700
F       1.441600   -3.185200    0.066800
F       2.965600   -2.107400    1.150900
F       3.459300   -3.111400   -0.689300
F       2.958400    2.113400   -1.151800
F       3.454000    3.116100    0.688700
F       1.434700    3.187000   -0.063000
N      -0.671700    0.798700    1.156900
N      -1.331900    2.162400   -0.577600
C      -0.828800    0.333000    2.392900
C      -1.922700    0.716200    3.196000
H      -2.002900    0.295000    4.189100
C      -2.850300    1.593100    2.720000
H      -3.700400    1.897600    3.318700
C      -2.690700    2.117500    1.426800
C      -3.566500    3.048700    0.841400
H      -4.430600    3.385400    1.401600
C      -3.302300    3.518300   -0.411500
H      -3.947800    4.245500   -0.886000
C      -2.158100    3.054400   -1.097700
C      -1.573500    1.698600    0.661100
C       0.172900   -0.605400    2.962200
H       0.763100   -0.097000    3.726600
H      -0.325500   -1.438900    3.453000
H       0.848500   -0.995500    2.203800
C      -1.850500    3.564300   -2.463500
H      -2.258700    2.892100   -3.222100
H      -2.292400    4.544100   -2.631800
H      -0.775600    3.622200   -2.624700
N      -0.671300   -0.799700   -1.156800
N      -1.329800   -2.164400    0.577600
C      -0.828900   -0.334200   -2.392800
C      -1.922700   -0.718100   -3.195700
H      -2.003400   -0.296900   -4.188800
C      -2.849600   -1.595500   -2.719500
H      -3.699800   -1.900500   -3.317900
C      -2.689400   -2.119900   -1.426400
C      -3.564400   -3.051800   -0.840800
H      -4.428400   -3.389000   -1.400800
C      -3.299400   -3.521500    0.411900
H      -3.944300   -4.249100    0.886500
C      -2.155300   -3.057000    1.097700
C      -1.572200   -1.700400   -0.660900
C      -1.846800   -3.567000    2.463300
H      -2.255600   -2.895600    3.222200
H      -2.287700   -4.547400    2.631400
H      -0.771800   -3.623900    2.624300
C       0.172300    0.604700   -2.962300
H       0.763200    0.096200   -3.726100
H      -0.326500    1.437600   -3.453800
H       0.847300    0.995700   -2.203800
53
(L3)Ni(CF3)2+ (M06L/def2tzvp/MeOH,SMD)
Ni     -0.000000    0.618800   -0.000000
F      -1.633900    2.553600   -1.184500
F      -0.330700    1.531200   -2.565900
F       0.458800    3.074600   -1.296100
F       1.633900    2.553600    1.184500
F       0.330600    1.531300    2.565900
F      -0.458800    3.074600    1.296000
C      -0.396900    2.028900   -1.305300
C       0.396800    2.028900    1.305300
N       2.119200    0.106000   -0.384900
N       0.841200   -0.859900    1.174800
C       2.051800   -0.833700    0.576300
C       3.308100    1.328900   -2.086000
H       2.379600    1.380800   -2.651400
H       4.139700    1.178100   -2.769100
H       3.444800    2.300400   -1.605400
C       3.249000    0.262800   -1.056700
C       4.364700   -0.559300   -0.776300
H       5.271200   -0.408900   -1.346700
C       4.301000   -1.522600    0.193400
H       5.154800   -2.153000    0.409300
C       3.107400   -1.691200    0.920000
C       2.849200   -2.613200    1.951200
H       3.625500   -3.300200    2.264700
C       1.618100   -2.625900    2.548500
H       1.397600   -3.322800    3.345300
C       0.603100   -1.729900    2.144500
C      -0.742700   -1.747900    2.767000
H      -1.117700   -0.737800    2.920700
H      -0.730000   -2.275800    3.716700
H      -1.451900   -2.259600    2.112100
N      -2.119200    0.106000    0.384900
N      -0.841200   -0.860000   -1.174700
C      -2.051700   -0.833800   -0.576300
C      -3.308200    1.329000    2.085800
H      -2.379800    1.381000    2.651300
H      -4.139800    1.178200    2.769000
H      -3.444900    2.300400    1.605100
C      -3.249000    0.262700    1.056700
C      -4.364700   -0.559300    0.776300
H      -5.271200   -0.409000    1.346600
C      -4.300900   -1.522700   -0.193400
H      -5.154800   -2.153100   -0.409300
C      -3.107300   -1.691300   -0.919900
C      -2.849100   -2.613300   -1.951100
H      -3.625500   -3.300300   -2.264600
C      -1.618100   -2.626000   -2.548500
H      -1.397500   -3.322900   -3.345200
C      -0.603000   -1.730000   -2.144500
C       0.742700   -1.748000   -2.767000
H       1.117600   -0.737900   -2.920700
H       0.730100   -2.275900   -3.716700
H       1.452000   -2.259500   -2.112000
46
(L3)Ni(C2F5)2(OOC2F5) (M06L/def2tzvp/MeOH,SMD)
Ni      0.297000   -0.179500   -0.110900
F       0.172800   -1.994700    2.073500
C       0.380100   -2.041300    0.726000
F       1.600500   -2.649400    0.570200
C      -0.640200   -3.037500    0.156000
F      -1.879000   -2.758800    0.553400
F      -0.377100   -4.299800    0.531900
F      -0.610200   -3.008600   -1.184200
F       0.787500    1.687100   -2.249600
N       2.046800   -0.471600   -0.998300
C       0.131900    1.644900   -1.039700
F      -1.172900    1.920600   -1.339400
N       2.010400    0.300000    1.083100
C       0.638800    2.871000   -0.268900
F       1.973600    2.860100   -0.171300
C       1.695900    1.120600    3.330800
H       1.961300    0.565600    4.231100
H       1.836000    2.177200    3.564500
H       0.648300    0.947000    3.099800
F       0.301500    4.019000   -0.879600
C       2.569400    0.724200    2.202600
F       0.130000    2.912800    0.964600
C       3.981300    0.797300    2.292300
H       4.416100    1.150500    3.217700
C       4.779000    0.432100    1.242500
H       5.857500    0.492200    1.318900
C       4.185600   -0.031000    0.050000
C       2.790600   -0.066900    0.050700
C       4.807600   -0.458700   -1.140800
H       5.887900   -0.457300   -1.213800
C       4.037400   -0.870600   -2.194600
H       4.495200   -1.203300   -3.116100
C       2.624800   -0.874700   -2.115300
C       1.772600   -1.326600   -3.237500
H       0.721400   -1.134100   -3.037700
H       2.059300   -0.829400   -4.163700
H       1.905300   -2.397600   -3.401300
O      -1.261800    0.125400    0.917600
O      -2.386900   -0.074400   -0.007000
C      -3.470200    0.463200    0.557100
C      -4.649700    0.266500   -0.425400
F      -3.352100    1.783600    0.825600
F      -3.797800   -0.122500    1.737600
F      -4.829500   -1.024800   -0.688100
F      -4.417700    0.907700   -1.567100
F      -5.765700    0.749400    0.112900
68
(L3)2Ni(C2F5)2(OOC2F5)2 (M06L/def2tzvp/MeOH,SMD)
Ni      0.107900    0.509000    0.303600
F      -1.920100   -0.055300   -1.689800
N      -1.816600    0.307700    1.086100
C      -0.585000    0.280500   -1.684100
F       0.064600   -0.769400   -2.278100
N      -2.009400    2.429100    0.249100
C      -0.494200    1.363900   -2.780400
F      -1.167900    2.471100   -2.480200
C      -2.018700    4.740600   -0.465700
H      -1.234300    4.975800    0.252500
H      -2.704900    5.582100   -0.517500
H      -1.540300    4.640600   -1.439600
F      -1.011300    0.900100   -3.934600
C      -2.733000    3.492700   -0.078100
F       0.774200    1.698800   -3.039300
C      -4.141400    3.473400   -0.042800
H      -4.688300    4.356700   -0.344400
C      -4.791100    2.356200    0.397700
H      -5.872100    2.317000    0.456600
C      -4.040700    1.249100    0.821800
C      -2.634100    1.332800    0.699300
C      -4.585500    0.090400    1.399500
H      -5.660600   -0.013400    1.483600
C      -3.739600   -0.850400    1.898000
H      -4.112000   -1.722500    2.418300
C      -2.338400   -0.706200    1.772500
C      -1.491600   -1.671400    2.517200
H      -0.444700   -1.613400    2.250400
H      -1.850000   -2.688800    2.371900
H      -1.599500   -1.453100    3.582400
F       0.942400    2.363000    2.175900
N       1.959100    1.186600   -0.385000
C       0.735800    1.000700    2.219600
F      -0.233000    0.828300    3.170000
N       2.802200   -0.917500    0.029500
C       2.003200    0.438300    2.890100
F       3.116100    0.818200    2.262700
C       3.465700   -3.173700    0.527600
H       2.660300   -3.119100    1.255100
H       3.166100   -3.881500   -0.248900
H       4.356000   -3.586400    1.000500
F       2.105600    0.896700    4.153900
C       3.738400   -1.840900   -0.075600
F       1.975800   -0.891000    2.960700
C       4.958400   -1.592000   -0.742500
H       5.697400   -2.379000   -0.816100
C       5.193800   -0.350000   -1.253100
H       6.131000   -0.106700   -1.738900
C       4.209600    0.648800   -1.134400
C       2.990900    0.288000   -0.510200
C       4.382000    1.976700   -1.553900
H       5.310100    2.274500   -2.027000
C       3.378700    2.868200   -1.333200
H       3.473400    3.908000   -1.614700
C       2.162900    2.449700   -0.755000
C       1.092300    3.455700   -0.581700
H       0.141600    3.008300   -0.307000
H       1.374200    4.161700    0.201800
H       0.966100    4.036500   -1.494600
O       0.420800   -1.495400    0.237600
O      -0.889200   -2.125700   -0.151100
C      -0.652700   -3.388100   -0.459900
C      -1.984700   -4.014500   -0.937200
F      -2.923000   -3.908500    0.002200
F      -2.416900   -3.401600   -2.037500
F      -1.812800   -5.305200   -1.214700
F      -0.188000   -4.135400    0.586400
F       0.263400   -3.569100   -1.449300
39
(L3)Ni(C2F5)2(OH) (M06L/def2tzvp/MeOH,SMD)
Ni     -0.392600   -0.813200   -0.086500
F      -2.290000   -0.228300   -2.113100
C      -2.079900    0.068100   -0.797700
F      -2.045900    1.443500   -0.742700
C      -3.364100   -0.311600   -0.053700
F      -3.603500   -1.621500   -0.107300
F      -4.443400    0.310200   -0.559700
F      -3.269300    0.043600    1.233500
F       1.293800   -1.564600    2.086100
N       0.013400    0.808300    1.039000
C       1.206800   -1.789000    0.733400
F       1.092700   -3.160800    0.616300
N       0.699000    0.752200   -1.070700
C       2.599400   -1.478100    0.175900
F       2.957900   -0.217100    0.445900
C       1.305000    0.443100   -3.384500
H       0.840700    0.994400   -4.202900
H       2.331200    0.237200   -3.691800
H       0.779200   -0.498600   -3.248600
F       3.545300   -2.273500    0.700900
C       1.285600    1.251900   -2.143400
F       2.626400   -1.649200   -1.149100
C       1.876000    2.538100   -2.083100
H       2.353800    2.924200   -2.973500
C       1.845000    3.276700   -0.931900
H       2.300800    4.258200   -0.890300
C       1.208700    2.751300    0.211400
C       0.654000    1.479200    0.059400
C       1.067300    3.332800    1.487400
H       1.472900    4.318600    1.678300
C       0.421800    2.638900    2.474300
H       0.305600    3.063400    3.462300
C      -0.110600    1.348800    2.239200
C      -0.798100    0.588300    3.307500
H      -1.124000   -0.386700    2.956900
H      -0.132100    0.452600    4.160500
H      -1.663600    1.142600    3.672500
O      -0.842800   -2.282800   -1.103200
H      -0.194300   -2.971000   -0.916500
39
(L3)Ni(C2F5)(O2) (M06L/def2tzvp/MeOH, SMD)
Ni      0.400900   -0.706400   -0.007400
F       2.311800   -0.366100    2.086800
C       2.033400    0.164800    0.853400
F       1.883300    1.514900    1.073500
C       3.326500    0.045900    0.043700
F       3.621500   -1.232000   -0.207800
F       4.381300    0.581900    0.679600
F       3.203600    0.682700   -1.126300
F      -1.272500   -1.180300   -2.277800
N      -0.047200    1.022300   -0.946100
C      -1.116300   -1.647600   -0.992300
F      -0.833300   -2.982500   -1.136600
N      -0.831900    0.695400    1.118200
C      -2.515700   -1.599000   -0.372000
F      -3.023200   -0.361400   -0.425900
C      -1.573700    0.106100    3.337600
H      -1.314400    0.614400    4.266100
H      -2.589600   -0.272500    3.463100
H      -0.904000   -0.737700    3.191600
F      -3.381500   -2.404500   -1.009100
C      -1.514100    1.046700    2.193600
F      -2.483600   -1.983300    0.907100
C      -2.180300    2.295800    2.231400
H      -2.731500    2.556500    3.125100
C      -2.131300    3.152100    1.166600
H      -2.645600    4.104700    1.194700
C      -1.401700    2.785500    0.017600
C      -0.772800    1.538000    0.069900
C      -1.240500    3.510900   -1.179500
H      -1.700700    4.485800   -1.282800
C      -0.513000    2.968500   -2.202600
H      -0.383800    3.502600   -3.134200
C       0.085700    1.693000   -2.077600
C       0.847900    1.082400   -3.191000
H       1.208600    0.091300   -2.929300
H       0.218000    1.005800   -4.078000
H       1.697000    1.709900   -3.463900
O       0.656200   -2.227000    1.050400
O       1.394000   -3.096000    0.472800

