41
Complex 5c
V       0.000000    0.818400   -0.000000
O       1.100800    0.221200   -1.560800
O      -1.100800    0.221200    1.560800
N       1.453300   -0.871900    0.327000
N      -1.453400   -0.871800   -0.327000
N      -1.137800    2.031300   -0.820500
N       1.137900    2.031200    0.820500
C      -2.772000   -1.531600    1.571400
H      -3.023200   -1.391700    2.614600
C       2.054500   -1.796000    1.080800
H       1.732100   -1.860500    2.114800
C      -1.787500   -0.722800    0.974100
C      -2.054600   -1.795900   -1.080900
H      -1.732300   -1.860300   -2.114900
C      -3.033000   -2.632900   -0.568400
H      -3.502500   -3.378100   -1.196700
C       2.772100   -1.531600   -1.571400
H       3.023400   -1.391500   -2.614600
C      -3.387600   -2.486600    0.781200
H      -4.150500   -3.127200    1.210200
C       1.787500   -0.722800   -0.974100
C      -1.729200    1.749800   -2.116600
H      -1.624700    2.617100   -2.783600
H      -2.801500    1.523400   -2.027100
H      -1.231300    0.899600   -2.582400
C       3.387600   -2.486600   -0.781200
H       4.150500   -3.127100   -1.210200
C       3.033000   -2.632900    0.568300
H       3.502400   -3.378100    1.196700
C      -1.682600    3.221500   -0.196300
H      -1.171100    3.424900    0.744200
H      -2.752700    3.091100    0.020800
H      -1.583500    4.096200   -0.854800
C       1.729300    1.749600    2.116600
H       1.231300    0.899400    2.582400
H       1.624800    2.616800    2.783700
H       2.801600    1.523100    2.027100
C       1.682700    3.221400    0.196400
H       2.752800    3.091000   -0.020500
H       1.583500    4.096100    0.855000
H       1.171200    3.424800   -0.744100
47
Complex 5b
V       0.000000    0.926100    0.000000
N      -0.831200    2.140600   -1.129900
N       0.831600    2.140300    1.130100
C      -0.997100    1.858600   -2.544600
H      -0.378800    1.009500   -2.835100
H      -0.695500    2.726400   -3.148100
H      -2.044700    1.629300   -2.787900
C       1.542300    3.329700    0.703400
H       2.627600    3.198600    0.824400
H       1.247400    4.204900    1.299900
H       1.343500    3.533600   -0.348500
C      -1.541400    3.330300   -0.703100
H      -2.626800    3.199700   -0.824200
H      -1.246100    4.205500   -1.299500
H      -1.342600    3.534000    0.348800
C       0.997400    1.858100    2.544800
H       0.696100    2.726000    3.148300
H       2.044900    1.628400    2.788100
H       0.378700    1.009300    2.835200
O       1.525100    0.329000   -1.146800
N       1.279900   -0.761100    0.760300
C       1.994800   -0.615600   -0.371900
C       3.122400   -1.418800   -0.661500
C       1.619500   -1.684300    1.666000
H       0.997200   -1.747900    2.552000
C       3.454700   -2.369200    0.291000
H       4.312000   -3.012000    0.116800
C       3.879300   -1.212400   -1.939700
H       3.228500   -1.349000   -2.808800
H       4.713300   -1.912900   -2.018800
H       4.275200   -0.194100   -2.003200
C       2.707300   -2.516500    1.470700
H       2.968200   -3.263200    2.209100
O      -1.525100    0.329100    1.146900
N      -1.280100   -0.760700   -0.760500
C      -1.995000   -0.615400    0.371800
C      -3.122600   -1.418500    0.661400
C      -1.620000   -1.683800   -1.666200
H      -0.997700   -1.747300   -2.552300
C      -3.879400   -1.212100    1.939800
H      -3.228400   -1.349100    2.808700
H      -4.713400   -1.912500    2.018800
H      -4.274900   -0.193800    2.003500
C      -3.455100   -2.368700   -0.291200
H      -4.312500   -3.011400   -0.116900
C      -2.707800   -2.515900   -1.471000
H      -2.968900   -3.262500   -2.209400
47
Complex 5a
V      -0.000100    1.003300   -0.000000
N      -1.242000    2.222100    0.641400
N       1.241800    2.222200   -0.641400
C       1.693500    3.401400    0.071200
H       1.051100    3.595300    0.929800
H       1.693600    4.285100   -0.583000
H       2.720300    3.263300    0.440100
C       2.010200    1.958400   -1.844600
H       3.053700    1.704700   -1.607500
H       2.021700    2.844100   -2.495500
H       1.567000    1.132800   -2.399700
C      -1.693700    3.401400   -0.071200
H      -1.693900    4.285000    0.583100
H      -2.720500    3.263300   -0.440200
H      -1.051200    3.595300   -0.929800
C      -2.010400    1.958300    1.844500
H      -1.567400    1.132500    2.399500
H      -3.054000    1.704800    1.607400
H      -2.021800    2.843900    2.495600
O      -0.866100    0.423400   -1.703800
N      -1.475500   -0.709800    0.093500
C      -1.617100   -0.542200   -1.240200
C      -2.131400   -1.679000    0.747800
C      -2.472800   -1.360600   -1.996000
H      -2.572700   -1.202100   -3.061600
C      -1.906400   -1.784600    2.228300
H      -0.868500   -1.558100    2.475200
H      -2.157200   -2.781600    2.594000
H      -2.534600   -1.063800    2.761500
C      -2.987400   -2.533500    0.057500
H      -3.507500   -3.322000    0.586000
C      -3.154400   -2.359300   -1.321400
H      -3.820700   -3.018300   -1.867900
O       0.866000    0.423500    1.703800
N       1.475600   -0.709700   -0.093500
C       1.617100   -0.542100    1.240200
C       2.131600   -1.678800   -0.747800
C       2.472900   -1.360300    1.996100
H       2.572800   -1.201800    3.061600
C       2.987700   -2.533200   -0.057400
H       3.507900   -3.321600   -0.585900
C       1.906600   -1.784500   -2.228300
H       0.868600   -1.558200   -2.475100
H       2.157600   -2.781500   -2.593900
H       2.534500   -1.063600   -2.761500
C       3.154700   -2.358900    1.321500
H       3.821100   -3.017800    1.868000
53
Complex 3 Triplet
V       0.106300   -0.134900    0.790600
O       0.705000    1.761300    1.374600
N      -0.647600    1.593000   -0.361400
C       0.042100    2.411400    0.471500
C       0.014000    3.811600    0.310500
H       0.574500    4.439500    0.990300
C      -1.386800    2.089300   -1.370600
C      -1.445600    3.461700   -1.583400
H      -2.039500    3.854800   -2.398000
C      -0.738400    4.319700   -0.728400
H      -0.784200    5.391900   -0.888000
C      -2.126700    1.124200   -2.248100
H      -1.442600    0.386400   -2.672000
H      -2.622400    1.649200   -3.065700
H      -2.881400    0.578800   -1.677700
O      -1.736900   -0.143800    1.783300
N      -1.483200   -1.243300   -0.107200
C      -2.329800   -0.853700    0.879000
C      -1.875500   -2.035400   -1.117200
C      -3.691500   -1.222200    0.838000
H      -4.363500   -0.884900    1.616000
C      -3.200800   -2.441900   -1.199100
H      -3.523100   -3.076500   -2.014100
C      -4.105300   -2.019700   -0.211200
H      -5.143800   -2.327600   -0.273400
C      -0.833900   -2.445900   -2.113700
H      -0.229100   -1.589400   -2.419300
H      -1.288400   -2.894500   -2.998000
H      -0.152300   -3.172700   -1.664100
O       1.022100   -2.035200    0.637300
N       1.799600   -0.343900   -0.543900
C       1.891400   -1.666500   -0.246400
C       2.631700    0.236300   -1.430400
C       2.853200   -2.487300   -0.872500
H       2.904400   -3.539100   -0.623900
C       3.599600   -0.523600   -2.074900
H       4.268000   -0.055200   -2.785100
C       3.699900   -1.893800   -1.787200
H       4.454500   -2.490900   -2.288300
C       2.473400    1.706800   -1.675200
H       1.480400    1.930500   -2.071700
H       3.221100    2.066200   -2.383200
H       2.578000    2.260700   -0.739800
N       0.950700   -0.523300    2.790000
H       0.795600   -1.525100    2.873800
C       2.407200   -0.286600    2.833200
H       2.902600   -0.894800    2.078700
H       2.817700   -0.539800    3.817600
H       2.596300    0.766100    2.626400
C       0.268300    0.165600    3.902600
H       0.380100    1.240400    3.765600
H       0.704200   -0.126000    4.865400
H      -0.790400   -0.080300    3.881500
53
Complex 3 Singlet
V      -0.189100   -0.311000    0.768300
O       0.386200   -2.168900    0.612400
N       1.709100   -0.779100   -0.462600
C       1.486900   -2.055600   -0.103500
C       2.340400   -3.105400   -0.452800
H       2.111400   -4.117800   -0.148400
C       2.824800   -0.451700   -1.135500
C       3.728300   -1.445000   -1.519200
H       4.618100   -1.173600   -2.072100
C       3.474200   -2.775000   -1.180600
H       4.171100   -3.550800   -1.478400
C       3.068100    0.991100   -1.464800
H       2.305100    1.369700   -2.147900
H       4.043000    1.117100   -1.937400
H       3.032700    1.606800   -0.564700
O       0.795300    0.776500    2.196400
N       0.369800    1.679900    0.235500
C       0.910000    1.845200    1.467700
C       0.335500    2.670700   -0.667300
C       1.495700    3.070900    1.837600
H       1.925600    3.187100    2.823700
C       0.906500    3.900200   -0.361500
H       0.894200    4.698300   -1.092200
C       1.488800    4.088000    0.901300
H       1.936100    5.045700    1.145600
C      -0.328800    2.390700   -1.983400
H      -0.049700    1.403800   -2.355400
H      -0.059500    3.143900   -2.725500
H      -1.416600    2.395100   -1.872200
O      -1.984900    0.814100    1.078100
N      -1.660400   -0.409600   -0.715900
C      -2.477200    0.462500   -0.064100
C      -1.971400   -0.898200   -1.930800
C      -3.686900    0.888900   -0.645800
H      -4.320700    1.587300   -0.115200
C      -3.157600   -0.517900   -2.546200
H      -3.412400   -0.918000   -3.518800
C      -4.012500    0.382300   -1.891200
H      -4.938600    0.683600   -2.369100
C      -0.991600   -1.845500   -2.554500
H      -0.009200   -1.374200   -2.644000
H      -1.322700   -2.160500   -3.544900
H      -0.862600   -2.731400   -1.927100
N      -1.227600   -1.289600    2.441500
H      -1.708800   -0.465900    2.793500
C      -2.236200   -2.286400    2.050300
H      -2.951100   -1.832200    1.365400
H      -2.775800   -2.675700    2.922700
H      -1.736500   -3.111400    1.542700
C      -0.323300   -1.803000    3.484900
H       0.240200   -2.643900    3.080300
H      -0.884000   -2.139200    4.365400
H       0.370800   -1.015500    3.774700
