75
Complex 3, Energy=-1924.48784293
Re     -0.014200   -1.178200   -0.185100
P      -2.365300   -0.628800   -0.413100
C      -3.761600   -1.496500    0.452400
H      -4.687900   -0.939200    0.243700
C      -1.006000    2.961400    0.865800
H      -0.038700    3.440000    0.996200
C      -1.071300    1.678600    0.283500
C      -2.351000    1.077200    0.214800
C      -3.488200    1.766100    0.642600
H      -4.462600    1.277700    0.578800
C      -3.420600    3.047800    1.176800
C      -2.148000    3.616800    1.290600
H      -2.049700    4.605100    1.741000
C      -3.891200   -2.909500   -0.107300
H      -4.190600   -2.917900   -1.161800
H      -4.644900   -3.473400    0.455800
H      -2.938400   -3.449500   -0.027800
C      -3.523900   -1.512500    1.957500
H      -2.623400   -2.087000    2.203300
H      -4.371800   -1.987500    2.466600
H      -3.405900   -0.503000    2.367600
C      -4.644900    3.786900    1.625900
H      -5.523800    3.133500    1.640900
H      -4.876500    4.630900    0.963300
H      -4.520700    4.200000    2.634400
C      -2.892900   -0.520300   -2.204700
H      -2.768000   -1.546900   -2.582600
C      -4.337500   -0.069600   -2.374600
H      -5.062000   -0.753700   -1.918900
H      -4.580300    0.000700   -3.442100
H      -4.487100    0.928700   -1.941600
C      -1.952600    0.399300   -2.976300
H      -2.009600    1.426800   -2.591700
H      -2.248300    0.423100   -4.032400
H      -0.911700    0.066000   -2.920400
N       0.227700   -1.952300   -1.619200
N       0.049500    0.954800   -0.127600
P       2.282300   -0.706000    0.499300
C       3.666900   -1.711200   -0.213100
H       4.603600   -1.234600    0.117000
C       1.302900    2.871400   -1.062600
H       0.376200    3.366600   -1.344000
C       1.247300    1.620800   -0.424600
C       2.475500    0.984200   -0.144900
C       3.687300    1.606800   -0.440600
H       4.624600    1.091700   -0.220300
C       3.738800    2.861300   -1.043700
C       2.518900    3.466800   -1.358400
H       2.524400    4.430900   -1.867500
C       3.602900   -3.133900    0.330700
H       3.675300   -3.177000    1.424100
H       4.427900   -3.728300   -0.080200
H       2.662700   -3.614500    0.031100
C       3.611600   -1.705400   -1.735300
H       2.674300   -2.150800   -2.090900
H       4.445400   -2.295000   -2.135800
H       3.680200   -0.693000   -2.148000
C       5.041000    3.534000   -1.358700
H       5.885700    2.846700   -1.242400
H       5.224300    4.392100   -0.699100
H       5.060400    3.913800   -2.387300
C       2.592200   -0.593100    2.333300
H       2.414100   -1.614300    2.704600
C       4.004700   -0.153700    2.690400
H       4.770800   -0.845300    2.321400
H       4.115800   -0.092000    3.780200
H       4.216200    0.843400    2.282300
C       1.557200    0.339300    2.956700
H       1.665200    1.360700    2.568000
H       1.694100    0.379200    4.044200
H       0.526500    0.016600    2.760800
C      -0.193900   -2.711000    1.343600
H      -0.323400   -2.189100    2.309900
H      -1.055800   -3.383200    1.240500
H       0.697500   -3.344400    1.457100
77
Complex 3CO, Energy=-2037.74546095
Re      0.003600   -1.125800   -0.278800
P      -2.329900   -0.551700   -0.629800
C      -3.811600   -1.499800   -0.024000
H      -4.711300   -0.926800   -0.295400
C      -1.058300    2.915600    1.021700
H      -0.097700    3.381400    1.229400
C      -1.092500    1.686500    0.333000
C      -2.364200    1.086300    0.161800
C      -3.522600    1.731900    0.597900
H      -4.490600    1.249200    0.449100
C      -3.483900    2.963700    1.243100
C      -2.221500    3.527500    1.455900
H      -2.149800    4.473600    1.993400
C      -3.839000   -2.849900   -0.735000
H      -3.983700   -2.754100   -1.817200
H      -4.656400   -3.468400   -0.344400
H      -2.897600   -3.391600   -0.571300
C      -3.785700   -1.681700    1.487300
H      -2.931800   -2.298900    1.791800
H      -4.694800   -2.200700    1.816000
H      -3.732100   -0.727300    2.023400
C      -4.730600    3.657200    1.703600
H      -5.601900    2.996400    1.643800
H      -4.950800    4.544100    1.095100
H      -4.642900    3.998800    2.742200
C      -2.693700   -0.237500   -2.441400
H      -2.495800   -1.206000   -2.925700
C      -4.132400    0.194100   -2.694700
H      -4.870500   -0.569200   -2.425500
H      -4.267900    0.417300   -3.760300
H      -4.367600    1.112600   -2.139700
C      -1.727900    0.795700   -3.012200
H      -1.887700    1.776400   -2.544100
H      -1.911000    0.908600   -4.087900
H      -0.681300    0.509000   -2.872300
N       0.310900   -1.638000   -1.815000
N       0.048700    1.000500   -0.078100
P       2.327600   -0.678200    0.383400
C       3.653000   -1.669700   -0.456300
H       4.614200   -1.262800   -0.105600
C       1.260100    2.984200   -0.922500
H       0.323900    3.501400   -1.119600
C       1.229400    1.686500   -0.380500
C       2.471000    1.033500   -0.211100
C       3.668500    1.681200   -0.510800
H       4.614100    1.152900   -0.369900
C       3.695000    2.976400   -1.020700
C       2.461800    3.601700   -1.228700
H       2.444500    4.602900   -1.660200
C       3.529200   -3.127900   -0.026000
H       3.571100   -3.259600    1.062400
H       4.340900   -3.720100   -0.465700
H       2.577300   -3.546400   -0.375700
C       3.585600   -1.540800   -1.971600
H       2.626400   -1.909600   -2.354100
H       4.387000   -2.138900   -2.423200
H       3.703600   -0.504200   -2.304600
C       4.980600    3.669400   -1.359300
H       5.843600    3.016200   -1.191800
H       5.127200    4.571500   -0.751700
H       5.005100    3.986600   -2.409300
C       2.805100   -0.603900    2.196500
H       2.353400   -1.507100    2.636800
C       4.306500   -0.619000    2.453900
H       4.792900   -1.539600    2.114600
H       4.497000   -0.523400    3.530400
H       4.797400    0.232000    1.962800
C       2.185500    0.634000    2.842500
H       2.737300    1.533700    2.543100
H       2.233900    0.553600    3.935200
H       1.139000    0.794300    2.557600
C      -0.746500   -0.774300    2.477700
O      -0.854500   -1.175300    3.537500
C      -0.146800   -3.030600    0.819000
H      -1.132000   -3.275200    1.242100
H       0.069300   -3.816600    0.082700
H       0.590200   -3.156400    1.628400
81
Complex 3CNR, Energy=-2057.12131547
Re      0.027900   -1.045600   -0.487400
P      -2.267500   -0.363600   -0.876500
C      -3.803400   -1.339600   -0.479300
H      -4.676900   -0.704800   -0.693200
C      -1.014900    2.848300    1.243200
H      -0.056900    3.270100    1.539000
C      -1.037400    1.711400    0.409100
C      -2.311700    1.159100    0.121100
C      -3.476100    1.765400    0.593700
H      -4.444300    1.322300    0.350900
C      -3.446100    2.908500    1.387100
C      -2.185500    3.421800    1.709300
H      -2.121600    4.295200    2.359400
C      -3.835700   -2.567200   -1.385500
H      -3.938200   -2.306600   -2.444900
H      -4.680700   -3.214700   -1.120000
H      -2.912600   -3.152200   -1.274700
C      -3.844500   -1.749800    0.986500
H      -3.002900   -2.412400    1.224500
H      -4.772200   -2.299100    1.193100
H      -3.802200   -0.885300    1.660000
C      -4.701000    3.563000    1.882100
H      -5.575400    2.921700    1.726400
H      -4.897500    4.511700    1.365500
H      -4.643200    3.792400    2.953400
C      -2.541000    0.203200   -2.642500
H      -2.349900   -0.697600   -3.245400
C      -3.952800    0.717200   -2.894200
H      -4.726500   -0.047000   -2.761000
H      -4.033100    1.085900   -3.924500
H      -4.184100    1.561100   -2.229800
C      -1.520400    1.268200   -3.030100
H      -1.670600    2.182500   -2.440000
H      -1.652900    1.530500   -4.087200
H      -0.490900    0.926300   -2.888000
N       0.386800   -1.324300   -2.080700
N       0.104000    1.062600   -0.046500
P       2.338000   -0.725400    0.275400
C       3.675100   -1.624000   -0.648200
H       4.633200   -1.277500   -0.230500
C       1.388200    3.107200   -0.572900
H       0.471700    3.672100   -0.727100
C       1.306400    1.747400   -0.213500
C       2.528200    1.044500   -0.097300
C       3.749300    1.695100   -0.272300
H       4.677100    1.126600   -0.175700
C       3.823900    3.045500   -0.600500
C       2.612600    3.726900   -0.756900
H       2.632500    4.777600   -1.048500
C       3.523200   -3.121600   -0.402500
H       3.542100   -3.385500    0.662600
H       4.334500   -3.669700   -0.897300
H       2.571000   -3.476800   -0.815800
C       3.644800   -1.312300   -2.137900
H       2.690500   -1.619000   -2.582400
H       4.451000   -1.861200   -2.640900
H       3.780300   -0.244300   -2.339900
C       5.135800    3.741600   -0.805500
H       5.977900    3.052500   -0.679400
H       5.274500    4.565200   -0.093300
H       5.212500    4.175400   -1.810500
C       2.783200   -0.883500    2.093100
H       2.305500   -1.826100    2.405200
C       4.278300   -0.957500    2.375400
H       4.759600   -1.833000    1.927000
H       4.448600   -1.006700    3.458700
H       4.791300   -0.057700    2.010000
C       2.168500    0.271800    2.879800
H       2.710700    1.203100    2.673800
H       2.240000    0.071500    3.956600
H       1.115400    0.445500    2.632700
C      -0.726300   -1.068700    2.021200
N      -1.084800   -1.461700    3.064800
C      -1.588300   -1.967100    4.284500
H      -1.120000   -2.928900    4.510400
H      -1.380700   -1.265700    5.097100
H      -2.670600   -2.108600    4.202300
C      -0.170400   -3.145600    0.186100
H      -1.175200   -3.432500    0.533200
H       0.058600   -3.796200   -0.668400
H       0.534200   -3.419200    0.988800
77
TSCO, Energy=-2037.72824237
Re     -0.016500   -1.040400   -0.250400
P      -2.356800   -0.438700   -0.565100
C      -3.782000   -1.422500    0.095800
H      -4.688400   -0.819600   -0.070200
C      -1.006600    2.961400    1.123600
H      -0.036200    3.413500    1.311500
C      -1.080000    1.745700    0.417300
C      -2.361400    1.171700    0.265200
C      -3.499900    1.817800    0.749300
H      -4.477100    1.348800    0.619900
C      -3.424700    3.033400    1.420100
C      -2.149300    3.577800    1.603100
H      -2.049300    4.512300    2.155800
C      -3.898200   -2.727700   -0.686100
H      -4.152700   -2.570300   -1.740200
H      -4.678700   -3.360400   -0.246800
H      -2.955000   -3.289200   -0.650000
C      -3.629700   -1.683900    1.588200
H      -2.789900   -2.357400    1.790800
H      -4.538300   -2.162000    1.974100
H      -3.462100   -0.763600    2.159200
C      -4.645300    3.727600    1.944600
H      -5.543300    3.115900    1.808500
H      -4.818300    4.683900    1.434700
H      -4.554700    3.950100    3.014900
C      -2.787700   -0.099600   -2.351600
H      -2.644200   -1.071100   -2.849300
C      -4.222100    0.381000   -2.530000
H      -4.970400   -0.352600   -2.210300
H      -4.409600    0.599300   -3.588500
H      -4.392100    1.311800   -1.972100
C      -1.811100    0.902800   -2.956000
H      -1.912200    1.883900   -2.472300
H      -2.036900    1.034300   -4.021200
H      -0.771700    0.571400   -2.864400
N       0.273700   -1.551300   -1.834400
N       0.042700    1.054600   -0.051800
P       2.308000   -0.619700    0.391000
C       3.647100   -1.577300   -0.460100
H       4.597900   -1.141800   -0.113800
C       1.250600    3.049600   -0.870300
H       0.312700    3.559800   -1.077100
C       1.226300    1.751100   -0.335100
C       2.464700    1.105400   -0.147700
C       3.663400    1.759900   -0.429900
H       4.610000    1.236300   -0.282800
C       3.686200    3.058800   -0.929900
C       2.452500    3.677800   -1.153600
H       2.435500    4.681000   -1.579900
C       3.577800   -3.041400   -0.040300
H       3.615200   -3.180700    1.047200
H       4.418300   -3.595200   -0.475500
H       2.651400   -3.498800   -0.409200
C       3.555600   -1.437500   -1.973200
H       2.599000   -1.827200   -2.343900
H       4.364500   -2.011400   -2.442000
H       3.642700   -0.395500   -2.299200
C       4.971900    3.765700   -1.237000
H       5.831300    3.093600   -1.142800
H       5.140500    4.611700   -0.558500
H       4.976200    4.169900   -2.256500
C       2.708200   -0.646900    2.208900
H       2.476000   -1.676700    2.523100
C       4.163600   -0.324000    2.517600
H       4.865100   -1.044600    2.082400
H       4.322300   -0.327200    3.602900
H       4.426900    0.678200    2.153500
C       1.773400    0.305500    2.948400
H       1.958600    1.344800    2.645600
H       1.951400    0.234200    4.027800
H       0.716800    0.078200    2.768100
C      -0.256300   -2.102800    1.474500
O      -0.310900   -2.613100    2.542400
C      -0.145200   -3.522600    0.172000
H      -1.080400   -3.991300    0.499000
H      -0.056500   -3.604200   -0.916500
H       0.699000   -4.026600    0.655200
81
TSCNR, Energy=-2057.09754882
Re     -0.025200   -0.911500   -0.466100
P      -2.330600   -0.195000   -0.748300
C      -3.828300   -1.204100   -0.319000
H      -4.703400   -0.543200   -0.417200
C      -0.938200    2.856000    1.489800
H       0.039500    3.245000    1.763500
C      -1.025200    1.770400    0.597200
C      -2.317000    1.260800    0.334100
C      -3.448800    1.852000    0.896500
H      -4.434400    1.437100    0.676500
C      -3.359000    2.943200    1.754300
C      -2.075600    3.418300    2.043100
H      -1.965400    4.249900    2.739600
C      -3.956300   -2.355400   -1.312300
H      -4.154200   -2.014900   -2.334700
H      -4.779500   -3.018000   -1.018100
H      -3.035800   -2.955100   -1.333600
C      -3.758300   -1.721900    1.111200
H      -2.953100   -2.457400    1.217900
H      -4.703500   -2.212800    1.375000
H      -3.569600   -0.925200    1.839500
C      -4.574200    3.577800    2.360500
H      -5.481000    3.009800    2.126900
H      -4.724200    4.601200    1.993100
H      -4.494900    3.641200    3.452800
C      -2.682100    0.456000   -2.466100
H      -2.555700   -0.423700   -3.116000
C      -4.089200    1.022100   -2.609100
H      -4.877300    0.278600   -2.446300
H      -4.224800    1.425300   -3.620300
H      -4.248000    1.850700   -1.905700
C      -1.647400    1.502400   -2.864800
H      -1.724500    2.389700   -2.221900
H      -1.833300    1.823800   -3.897000
H      -0.625600    1.114600   -2.804600
N       0.268000   -1.218100   -2.101800
N       0.088300    1.134400    0.041500
P       2.309800   -0.654900    0.228000
C       3.630000   -1.503700   -0.760200
H       4.593000   -1.152700   -0.356700
C       1.356300    3.201000   -0.437000
H       0.434700    3.766900   -0.551800
C       1.290700    1.832000   -0.123900
C       2.510700    1.128200   -0.050800
C       3.727900    1.785800   -0.226500
H       4.658500    1.217500   -0.169200
C       3.790800    3.147600   -0.507400
C       2.576200    3.831300   -0.619100
H       2.589100    4.891500   -0.873300
C       3.519500   -3.011900   -0.564200
H       3.564000   -3.312000    0.490400
H       4.336800   -3.520600   -1.089700
H       2.573800   -3.380000   -0.981800
C       3.544200   -1.137200   -2.235300
H       2.574800   -1.433300   -2.655900
H       4.334100   -1.660700   -2.788700
H       3.666900   -0.061500   -2.401000
C       5.097200    3.856400   -0.703500
H       5.939600    3.157000   -0.680700
H       5.271900    4.607300    0.077600
H       5.130300    4.384300   -1.664500
C       2.732300   -0.938900    2.021800
H       2.425600   -1.980600    2.209400
C       4.210500   -0.766100    2.342600
H       4.853500   -1.476500    1.811100
H       4.376900   -0.913200    3.417100
H       4.546200    0.251100    2.099700
C       1.881000   -0.020800    2.894100
H       2.155000    1.030200    2.731100
H       2.053600   -0.251900    3.952200
H       0.809600   -0.134100    2.696100
C      -0.394700   -2.019500    1.276900
N      -0.566300   -2.566400    2.362200
C      -0.736000   -3.923700    2.797900
H      -0.223200   -4.649100    2.153400
H      -0.363000   -4.035300    3.820500
H      -1.805100   -4.176000    2.813000
C      -0.222700   -3.330300   -0.198600
H      -1.178200   -3.822600    0.018900
H      -0.084800   -3.342200   -1.285300
H       0.599900   -3.900200    0.251200
77
Complex 5, Energy=-2037.78670373
Re     -0.004400   -1.042300   -0.309500
P      -2.358800   -0.422800   -0.574200
C      -3.788000   -1.392300    0.102200
H      -4.700900   -0.822600   -0.131700
C      -1.014100    2.980500    1.141700
H      -0.046800    3.430600    1.350100
C      -1.071200    1.769300    0.423700
C      -2.351800    1.193500    0.248700
C      -3.498300    1.838200    0.718500
H      -4.473100    1.369600    0.570600
C      -3.436400    3.050500    1.395400
C      -2.164200    3.593500    1.605500
H      -2.074200    4.524300    2.166300
C      -3.849500   -2.740800   -0.607300
H      -4.038400   -2.645900   -1.683000
H      -4.652300   -3.354600   -0.181200
H      -2.905900   -3.288700   -0.481200
C      -3.684200   -1.561200    1.613300
H      -2.793700   -2.133100    1.895600
H      -4.567700   -2.096600    1.983300
H      -3.627300   -0.599100    2.133600
C      -4.666700    3.742800    1.899400
H      -5.561300    3.129400    1.748700
H      -4.833600    4.698900    1.386800
H      -4.594300    3.965600    2.971200
C      -2.784200   -0.101700   -2.365700
H      -2.636000   -1.077100   -2.854600
C      -4.217700    0.373300   -2.561300
H      -4.964100   -0.364300   -2.246200
H      -4.396000    0.586300   -3.622500
H      -4.397900    1.304900   -2.008100
C      -1.802300    0.897000   -2.969500
H      -1.885000    1.873800   -2.473800
H      -2.035000    1.042400   -4.031400
H      -0.764500    0.557300   -2.892900
N       0.247800   -1.725900   -1.796200
N       0.055900    1.090500   -0.038300
P       2.313500   -0.617900    0.383300
C       3.656400   -1.577400   -0.459500
H       4.609500   -1.158000   -0.101300
C       1.287100    3.089700   -0.811800
H       0.355200    3.615700   -1.006500
C       1.243800    1.779100   -0.304200
C       2.478900    1.115500   -0.131900
C       3.684000    1.761800   -0.405700
H       4.624700    1.224500   -0.269300
C       3.722700    3.069600   -0.881100
C       2.495800    3.707900   -1.087300
H       2.489700    4.719800   -1.493200
C       3.563400   -3.043200   -0.049800
H       3.633500   -3.189500    1.035100
H       4.374700   -3.615500   -0.515600
H       2.612400   -3.472700   -0.391200
C       3.583000   -1.426000   -1.973000
H       2.634000   -1.817900   -2.358800
H       4.400500   -1.990900   -2.438000
H       3.668700   -0.380600   -2.288500
C       5.016700    3.766300   -1.177300
H       5.866300    3.078400   -1.111000
H       5.204800    4.588200   -0.474600
H       5.019700    4.201700   -2.183900
C       2.687100   -0.663900    2.208300
H       2.445700   -1.694300    2.512100
C       4.142200   -0.350700    2.529300
H       4.846600   -1.066600    2.090300
H       4.292100   -0.368000    3.615900
H       4.410200    0.655600    2.180600
C       1.747700    0.285500    2.946600
H       1.907600    1.322900    2.623200
H       1.954900    0.237700    4.022700
H       0.697000    0.016900    2.794400
C      -0.258100   -2.491900    1.080500
O      -0.450400   -1.958900    2.190100
C      -0.222600   -3.996300    0.976200
H       0.688000   -4.356700    1.474600
H      -1.077400   -4.422500    1.517900
H      -0.219000   -4.339000   -0.062600
81
5CNR, Energy=-2057.16927838
Re     -0.015700   -0.933800   -0.484000
P      -2.347200   -0.255400   -0.725900
C      -3.831200   -1.250700   -0.219100
H      -4.714500   -0.604800   -0.340700
C      -0.955200    2.913400    1.365700
H       0.018800    3.326200    1.616200
C      -1.030800    1.791200    0.516700
C      -2.320200    1.252100    0.287000
C      -3.454500    1.851700    0.837000
H      -4.436100    1.414500    0.644100
C      -3.374300    2.979200    1.646900
C      -2.095200    3.482500    1.905300
H      -1.990600    4.343800    2.565900
C      -3.959200   -2.455100   -1.146600
H      -4.174300   -2.174300   -2.183800
H      -4.769700   -3.110400   -0.805000
H      -3.030300   -3.042600   -1.145700
C      -3.737100   -1.696300    1.234700
H      -2.921200   -2.416700    1.362000
H      -4.674400   -2.181400    1.534800
H      -3.544500   -0.862900    1.919900
C      -4.594100    3.623600    2.233500
H      -5.492400    3.026100    2.044500
H      -4.769700    4.621700    1.811500
H      -4.502300    3.750000    3.319400
C      -2.731600    0.308400   -2.467600
H      -2.615300   -0.602000   -3.075800
C      -4.141900    0.864800   -2.614100
H      -4.924400    0.129300   -2.397100
H      -4.297900    1.214300   -3.642200
H      -4.289000    1.728500   -1.951500
C      -1.706100    1.335500   -2.936100
H      -1.762000    2.247900   -2.326900
H      -1.919500    1.616600   -3.974800
H      -0.682400    0.951300   -2.890300
N       0.243400   -1.430400   -2.041000
N       0.085600    1.152800   -0.022300
P       2.312300   -0.636700    0.243700
C       3.643500   -1.530800   -0.686200
H       4.604600   -1.170200   -0.287600
C       1.363500    3.200200   -0.553100
H       0.443500    3.764200   -0.689700
C       1.290300    1.840800   -0.199600
C       2.511600    1.137400   -0.096100
C       3.730400    1.787600   -0.287500
H       4.659700    1.219800   -0.206100
C       3.798400    3.139700   -0.611900
C       2.585700    3.821900   -0.749500
H       2.602100    4.873900   -1.035900
C       3.514600   -3.027100   -0.421400
H       3.580600   -3.278800    0.644500
H       4.310500   -3.572900   -0.942600
H       2.551600   -3.395900   -0.798600
C       3.578600   -1.231200   -2.177700
H       2.620800   -1.558300   -2.600400
H       4.383200   -1.768100   -2.695600
H       3.691200   -0.162300   -2.389100
C       5.107500    3.838300   -0.825800
H       5.948800    3.139900   -0.762900
H       5.275100    4.623300   -0.077300
H       5.152000    4.322700   -1.809100
C       2.697600   -0.857800    2.057300
H       2.362600   -1.884100    2.280700
C       4.176400   -0.706800    2.386400
H       4.808700   -1.451400    1.890000
H       4.328000   -0.815900    3.467700
H       4.537800    0.292600    2.108900
C       1.857100    0.112000    2.883300
H       2.134900    1.151800    2.664300
H       2.041100   -0.062600    3.951200
H       0.785800   -0.018800    2.692400
C      -0.292900   -2.535400    0.782900
N      -0.469400   -1.972200    1.928500
C      -0.655900   -2.719400    3.152300
H      -1.715100   -2.709500    3.454400
H      -0.333700   -3.771600    3.098200
H      -0.096900   -2.237900    3.966200
C      -0.265000   -4.021000    0.539300
H       0.603500   -4.477000    1.037700
H      -1.161500   -4.510100    0.947100
H      -0.199500   -4.243200   -0.529400
75
TS_isomerization, Energy=-1924.46384968
Re      0.027800   -1.066400   -0.377800
P      -2.326400   -0.716600   -0.036000
C      -3.355900   -1.504900    1.299400
H      -4.347600   -1.030100    1.247900
C      -1.475000    3.192000   -0.219300
H      -0.769500    3.861400   -0.671800
C      -1.202300    1.812700   -0.047800
C      -2.372000    1.063500    0.288000
C      -3.579300    1.672100    0.631800
H      -4.421100    1.041800    0.922600
C      -3.767400    3.048000    0.598800
C      -2.692100    3.775900    0.104200
H      -2.799900    4.850000   -0.050100
C      -3.521300   -3.001400    1.062000
H      -3.939600   -3.230100    0.074800
H      -4.196600   -3.427600    1.814400
H      -2.559700   -3.519100    1.146300
C      -2.757100   -1.217700    2.670600
H      -1.769900   -1.685200    2.773600
H      -3.398900   -1.632500    3.457800
H      -2.646500   -0.142800    2.854200
C      -5.049600    3.693300    1.024100
H      -5.898100    3.007000    0.923200
H      -5.267000    4.585400    0.425500
H      -5.015800    4.012500    2.074100
C      -3.302100   -0.939600   -1.623500
H      -3.049000   -1.965300   -1.933100
C      -4.810300   -0.807500   -1.459200
H      -5.237700   -1.524900   -0.750100
H      -5.295600   -0.976800   -2.428400
H      -5.083200    0.205000   -1.135400
C      -2.801200    0.028800   -2.689400
H      -3.032300    1.066000   -2.411500
H      -3.305700   -0.183100   -3.640000
H      -1.722100   -0.057300   -2.851900
N       0.107300   -1.586600   -1.933800
N       0.034600    1.140800   -0.187700
P       2.321600   -0.712500    0.217400
C       3.643100   -1.516400   -0.805800
H       4.604000   -1.144700   -0.416100
C       1.532500    3.189900   -0.424100
H       0.750100    3.886300   -0.648800
C       1.284500    1.812600   -0.208500
C       2.484400    1.069200    0.005500
C       3.750900    1.654500    0.021700
H       4.622500    1.014600    0.171200
C       3.953500    3.013500   -0.171400
C       2.799900    3.753900   -0.400800
H       2.882900    4.824800   -0.589500
C       3.587800   -3.031200   -0.646900
H       3.719800   -3.356600    0.392100
H       4.383200   -3.495100   -1.242800
H       2.627700   -3.420400   -1.007900
C       3.508200   -1.111500   -2.267600
H       2.544900   -1.444000   -2.674000
H       4.307200   -1.581200   -2.854400
H       3.577800   -0.026800   -2.402900
C       5.313500    3.639600   -0.140500
H       6.103800    2.884900   -0.216200
H       5.482900    4.197300    0.789800
H       5.449400    4.348700   -0.965600
C       2.707000   -1.081100    2.003300
H       2.482700   -2.153500    2.107100
C       4.147300   -0.820700    2.419400
H       4.871600   -1.392900    1.827900
H       4.287300   -1.102000    3.470700
H       4.395100    0.244600    2.331200
C       1.737100   -0.294800    2.880600
H       1.904400    0.785100    2.778100
H       1.880900   -0.559100    3.935300
H       0.686800   -0.494200    2.628600
C       0.068700   -2.915300    0.786800
H      -0.209700   -2.725400    1.837100
H      -0.651200   -3.650700    0.407400
H       1.044400   -3.421200    0.814600
75
Complex 3', Energy=-1924.48098116
Re     -0.015900   -1.115300   -0.300300
P      -2.299700   -0.694400    0.460000
C      -2.687100   -0.706300    2.280400
H      -3.681100   -0.239000    2.376000
C      -1.325700    2.968000   -0.901100
H      -0.413600    3.463600   -1.222000
C      -1.248400    1.688600   -0.320700
C      -2.475000    1.050300   -0.026800
C      -3.686100    1.723100   -0.187900
H      -4.615400    1.223500    0.087400
C      -3.752100    3.011700   -0.709100
C      -2.543200    3.601000   -1.088200
H      -2.557900    4.587800   -1.551600
C      -2.720000   -2.118500    2.850500
H      -3.453600   -2.764100    2.354500
H      -2.975100   -2.086100    3.917100
H      -1.738800   -2.598700    2.756200
C      -1.670000    0.156800    3.019200
H      -0.662100   -0.275100    2.945100
H      -1.925100    0.211700    4.084600
H      -1.627200    1.178900    2.625400
C      -5.054900    3.733800   -0.876700
H      -5.907700    3.063000   -0.726900
H      -5.147600    4.170900   -1.878300
H      -5.157500    4.558300   -0.159300
C      -3.622600   -1.712400   -0.370900
H      -3.260100   -2.737600   -0.188000
C      -5.030900   -1.581400    0.200100
H      -5.078700   -1.716400    1.285800
H      -5.675800   -2.343900   -0.254200
H      -5.474700   -0.608800   -0.041600
C      -3.621900   -1.469300   -1.875700
H      -3.955800   -0.450000   -2.107000
H      -4.315600   -2.167200   -2.360300
H      -2.628600   -1.612400   -2.314000
N      -0.252200   -1.674200   -1.830600
N      -0.042300    1.005300   -0.091600
P       2.363700   -0.667100   -0.301500
C       3.257600   -0.990900   -1.893600
H       4.292700   -0.650100   -1.729400
C       1.128700    3.027900    0.731600
H       0.185000    3.501900    0.987400
C       1.123900    1.724400    0.187700
C       2.392400    1.119100    0.013000
C       3.567800    1.851800    0.203000
H       4.528100    1.372100    0.006300
C       3.559000    3.167100    0.648700
C       2.307300    3.717800    0.947500
H       2.258200    4.723800    1.365300
C       3.244500   -2.483700   -2.200800
H       3.704000   -3.084800   -1.406400
H       3.794100   -2.682500   -3.128900
H       2.212600   -2.832800   -2.335500
C       2.641600   -0.180600   -3.025400
H       1.598600   -0.477400   -3.191000
H       3.198000   -0.358800   -3.954000
H       2.663500    0.894900   -2.815700
C       4.820000    3.957300    0.826300
H       5.705600    3.314000    0.784700
H       4.834600    4.482900    1.788900
H       4.934900    4.720500    0.045700
C       3.386900   -1.458500    1.047600
H       3.080800   -2.515000    0.990500
C       4.900300   -1.378700    0.897600
H       5.259700   -1.792100   -0.051200
H       5.379600   -1.948300    1.704100
H       5.259400   -0.345700    0.979900
C       2.946100   -0.909700    2.400800
H       3.260400    0.134300    2.523100
H       3.394200   -1.496700    3.211700
H       1.856600   -0.946300    2.527600
C       0.216100   -2.909200    0.916400
H       0.434500   -2.623800    1.961100
H      -0.673700   -3.553700    0.951500
H       1.056000   -3.542100    0.592100
77
TS2CO, Energy=-2037.73570109
Re     -0.119300   -1.142800   -0.192500
P       2.179000   -0.556900   -0.846000
P      -2.417600   -0.507100    0.282200
N       0.063300    1.014200    0.184500
N       0.052600   -2.646100    0.492700
C       2.497200    0.054400   -2.584700
H       2.151700   -0.767100   -3.231000
C       3.964200    0.348300   -2.869500
H       4.072700    0.745900   -3.886500
H       4.603700   -0.538000   -2.795400
H       4.350400    1.111200   -2.180200
C       1.646700    1.287600   -2.870200
H       1.981600    2.137800   -2.261600
H       0.583300    1.128500   -2.662200
H       1.747700    1.572400   -3.924500
C       3.516900   -1.798500   -0.521300
H       4.474900   -1.300200   -0.736600
C       3.513200   -2.269100    0.926000
H       2.569100   -2.775100    1.164300
H       3.656100   -1.443500    1.632500
H       4.327300   -2.988000    1.080800
C       3.328900   -2.976800   -1.472900
H       4.101700   -3.733100   -1.290000
H       3.392000   -2.687000   -2.528600
H       2.351500   -3.448400   -1.305900
C       2.470800    0.899800    0.211800
C       1.277500    1.549800    0.606700
C       1.394200    2.639300    1.482300
H       0.490300    3.131100    1.837600
C       2.640000    3.074000    1.913800
H       2.696900    3.914400    2.606000
C       3.823200    2.453900    1.506400
C       5.159300    2.951400    1.970700
H       5.482500    3.835200    1.405000
H       5.935800    2.188200    1.850900
H       5.135900    3.240400    3.027800
C       3.709900    1.356800    0.650900
H       4.618800    0.836600    0.341000
C      -1.015600    1.813400   -0.160300
C      -0.900100    3.170600   -0.527000
H       0.078400    3.644200   -0.501400
C      -2.000300    3.900600   -0.939300
H      -1.863500    4.945400   -1.220200
C      -3.277700    3.338100   -1.022400
C      -4.451900    4.146300   -1.486800
H      -5.378400    3.563200   -1.451100
H      -4.323000    4.494800   -2.519600
H      -4.600300    5.039700   -0.867100
C      -3.400500    1.998900   -0.667900
H      -4.384900    1.536900   -0.734700
C      -2.311100    1.234200   -0.247700
C      -2.993200   -0.416400    2.060300
H      -4.055500   -0.130600    2.002900
C      -2.865600   -1.775400    2.737700
H      -1.829200   -2.136400    2.706100
H      -3.489700   -2.541600    2.263800
H      -3.168800   -1.705500    3.789800
C      -2.257900    0.669000    2.835900
H      -2.609100    0.679600    3.875100
H      -2.426800    1.663100    2.407600
H      -1.175200    0.493000    2.850500
C      -3.803400   -1.347000   -0.649000
H      -3.671700   -0.958400   -1.671500
C      -5.220100   -1.042700   -0.170500
H      -5.944900   -1.486000   -0.864800
H      -5.447500    0.025200   -0.093700
H      -5.406800   -1.491900    0.813300
C      -3.589000   -2.860700   -0.670200
H      -3.809100   -3.302200    0.309800
H      -2.563100   -3.139800   -0.928100
H      -4.271700   -3.323200   -1.393900
C      -0.632400   -1.524700   -2.241200
H       0.181300   -1.947200   -2.847300
H      -0.883400   -0.539600   -2.675000
H      -1.512300   -2.161400   -2.390800
C       0.826300   -0.932100    2.489900
O       1.156100   -1.493400    3.425600
81
TS2CNR, Energy=-2057.10844761
Re     -0.259800   -1.205200   -0.147500
P       1.998300   -0.774400   -0.999700
P      -2.493300   -0.447000    0.436900
N       0.011700    0.988700    0.016400
N      -0.084000   -2.652400    0.637300
C       2.235000   -0.396500   -2.817500
H       1.819300   -1.276400   -3.332400
C       3.688100   -0.203700   -3.229200
H       3.742000    0.049400   -4.295800
H       4.301700   -1.098100   -3.074200
H       4.144500    0.628100   -2.676000
C       1.408300    0.825400   -3.203500
H       1.817300    1.731900   -2.738300
H       0.359400    0.739600   -2.899700
H       1.436300    0.967100   -4.290700
C       3.316800   -2.014500   -0.594700
H       4.275400   -1.589100   -0.930600
C       3.389300   -2.293200    0.899900
H       2.433900   -2.690300    1.266100
H       3.628800   -1.391300    1.475000
H       4.169400   -3.039300    1.096800
C       3.029500   -3.297500   -1.369900
H       3.790200   -4.053300   -1.139300
H       3.029800   -3.147600   -2.456300
H       2.051500   -3.704500   -1.081400
C       2.409500    0.797100   -0.165100
C       1.271000    1.535100    0.238100
C       1.494400    2.740700    0.925500
H       0.637800    3.312000    1.278900
C       2.782000    3.189900    1.178500
H       2.919900    4.124600    1.723500
C       3.910700    2.471800    0.771100
C       5.293900    2.960500    1.085700
H       5.426900    4.010900    0.800400
H       6.055200    2.375000    0.559100
H       5.517700    2.895200    2.159900
C       3.693700    1.269400    0.095500
H       4.558800    0.681900   -0.220300
C      -1.071900    1.772000   -0.356400
C      -0.953100    3.063400   -0.911500
H       0.035000    3.502300   -1.026500
C      -2.063000    3.770200   -1.339300
H      -1.921900    4.762400   -1.769500
C      -3.355500    3.245800   -1.253700
C      -4.545100    4.031600   -1.717500
H      -5.455200    3.422200   -1.709000
H      -4.408900    4.407900   -2.739000
H      -4.730800    4.905800   -1.079700
C      -3.481400    1.966000   -0.722600
H      -4.477600    1.528700   -0.664100
C      -2.383000    1.226400   -0.283100
C      -2.942100   -0.160600    2.230700
H      -4.014100    0.092100    2.221400
C      -2.719500   -1.431500    3.041300
H      -1.665100   -1.733000    3.002200
H      -3.317800   -2.274200    2.674700
H      -2.990800   -1.263100    4.091300
C      -2.184900    1.020100    2.824900
H      -2.469300    1.141700    3.878000
H      -2.409200    1.955700    2.300800
H      -1.101600    0.855600    2.785500
C      -3.966000   -1.327800   -0.307200
H      -3.898100   -1.047600   -1.370600
C      -5.337900   -0.936200    0.234100
H      -6.120700   -1.414700   -0.367700
H      -5.530800    0.141400    0.231100
H      -5.466800   -1.291800    1.264500
C      -3.789500   -2.841700   -0.189100
H      -3.945700   -3.174500    0.845000
H      -2.791900   -3.175500   -0.489200
H      -4.535000   -3.354100   -0.810100
C      -0.928000   -1.753500   -2.115500
H      -0.168700   -2.236500   -2.747300
H      -1.212000   -0.808600   -2.614200
H      -1.818200   -2.393600   -2.136700
C       0.939300   -0.455800    2.596800
N       1.859500   -0.001700    3.167700
C       2.995500    0.576600    3.779500
H       3.686500    0.924300    3.002100
H       2.696200    1.432900    4.390700
H       3.497400   -0.159500    4.414000
77
Complex 6CO, Energy=-2037.76391570
Re     -0.079000   -1.250000   -0.080500
N      -0.048400   -2.916900    0.040800
C       0.458200   -0.978800    1.861400
O       0.784500   -0.829700    2.956900
P       2.226200   -0.600200   -0.717900
P      -2.404000   -0.484200    0.295500
N       0.076100    1.095300    0.110300
C       2.629900   -0.106100   -2.475800
H       2.253600   -0.933400   -3.096700
C       4.123700    0.073900   -2.721000
H       4.285300    0.419900   -3.749500
H       4.700400   -0.848200   -2.591900
H       4.541000    0.840000   -2.054000
C       1.886900    1.173300   -2.849900
H       2.288700    2.026600   -2.288200
H       0.813700    1.114800   -2.648800
H       2.026100    1.380200   -3.917900
C       3.546500   -1.814500   -0.246100
H       4.509700   -1.320500   -0.445700
C       3.484200   -2.190900    1.227600
H       2.566500   -2.749500    1.448100
H       3.526900   -1.317700    1.887700
H       4.331700   -2.842400    1.473900
C       3.420500   -3.054700   -1.126400
H       4.186300   -3.789100   -0.848600
H       3.544000   -2.835200   -2.193400
H       2.438300   -3.525600   -0.987100
C       2.468400    0.922900    0.245700
C       1.277700    1.643600    0.518400
C       1.408300    2.822500    1.278200
H       0.512700    3.377700    1.549400
C       2.649400    3.262100    1.707300
H       2.709600    4.172900    2.304000
C       3.828100    2.565400    1.419700
C       5.157400    3.065600    1.899800
H       5.406700    4.040500    1.461600
H       5.964100    2.372300    1.638700
H       5.172200    3.194200    2.989300
C       3.707300    1.388100    0.686300
H       4.608800    0.811600    0.469000
C      -1.017900    1.852000   -0.236900
C      -0.943200    3.191500   -0.680800
H       0.030400    3.673500   -0.732200
C      -2.069300    3.883600   -1.083900
H      -1.960800    4.912200   -1.429800
C      -3.341500    3.301300   -1.079200
C      -4.550600    4.075500   -1.510800
H      -5.442700    3.440500   -1.541600
H      -4.419300    4.508300   -2.510500
H      -4.765300    4.909500   -0.830100
C      -3.425100    1.976500   -0.666300
H      -4.403300    1.496200   -0.676400
C      -2.304800    1.247900   -0.260500
C      -3.087700   -0.378300    2.029800
H      -4.137600   -0.072800    1.899100
C      -3.038000   -1.734800    2.721400
H      -2.008400   -2.111400    2.778500
H      -3.636600   -2.494300    2.205500
H      -3.419500   -1.651900    3.746600
C      -2.391000    0.698800    2.852500
H      -2.869800    0.768800    3.837100
H      -2.451900    1.682300    2.374300
H      -1.333900    0.469300    3.022600
C      -3.719900   -1.360200   -0.708100
H      -3.598000   -0.917000   -1.708000
C      -5.155200   -1.139000   -0.236400
H      -5.845400   -1.582600   -0.964200
H      -5.432400   -0.086400   -0.122200
H      -5.340000   -1.638000    0.723200
C      -3.441100   -2.859300   -0.798600
H      -3.517500   -3.341000    0.184600
H      -2.444200   -3.081600   -1.188300
H      -4.184400   -3.331200   -1.453200
C      -0.677000   -1.001800   -2.198000
H       0.136800   -1.218000   -2.901500
H      -1.037000    0.013300   -2.415200
H      -1.490300   -1.691700   -2.456800
81
Complex 6, Energy=-2057.13958039
Re     -0.108000   -1.280000   -0.142800
P       2.139400   -0.602800   -0.907400
P      -2.406800   -0.515800    0.331000
N       0.014800    1.110600   -0.117300
N      -0.041500   -2.936700    0.034100
C       2.462800   -0.148800   -2.694100
H       2.085900   -1.005000   -3.274300
C       3.939900    0.066700   -3.002500
H       4.052600    0.398500   -4.042300
H       4.546900   -0.836800   -2.880300
H       4.361400    0.855600   -2.364800
C       1.668900    1.096300   -3.079800
H       2.075500    1.980800   -2.572200
H       0.609400    1.019800   -2.821200
H       1.751100    1.264200   -4.160600
C       3.515200   -1.770600   -0.469000
H       4.458100   -1.265200   -0.728500
C       3.534800   -2.116700    1.013600
H       2.622900   -2.655900    1.297800
H       3.625700   -1.227200    1.648000
H       4.389800   -2.771300    1.225000
C       3.370600   -3.037000   -1.309100
H       4.165200   -3.748900   -1.054200
H       3.433200   -2.842900   -2.386200
H       2.406000   -3.521400   -1.106700
C       2.401200    0.958700   -0.003200
C       1.205300    1.683800    0.259600
C       1.338000    2.874500    1.003800
H       0.442800    3.436700    1.263000
C       2.579000    3.312200    1.440800
H       2.638400    4.230500    2.026500
C       3.757200    2.608100    1.171100
C       5.093600    3.120400    1.620000
H       5.505300    3.858700    0.918800
H       5.828400    2.311500    1.701700
H       5.029700    3.613300    2.597300
C       3.635700    1.423000    0.442700
H       4.537300    0.843000    0.232800
C      -1.119900    1.828500   -0.402800
C      -1.110600    3.156300   -0.885900
H      -0.154200    3.658800   -1.015400
C      -2.279500    3.808600   -1.229700
H      -2.223800    4.829800   -1.609000
C      -3.531200    3.192500   -1.123400
C      -4.786700    3.918500   -1.503600
H      -5.670000    3.282900   -1.378300
H      -4.764900    4.247900   -2.550300
H      -4.938900    4.817400   -0.892200
C      -3.551300    1.879700   -0.664800
H      -4.515500    1.377000   -0.590300
C      -2.387800    1.191500   -0.314800
C      -2.994100   -0.320600    2.095400
H      -4.063900   -0.070400    2.021800
C      -2.832200   -1.627000    2.862000
H      -1.780700   -1.942200    2.878200
H      -3.411900   -2.447000    2.422000
H      -3.166200   -1.504700    3.900200
C      -2.294600    0.837000    2.798600
H      -2.670200    0.920700    3.826500
H      -2.475500    1.790500    2.290800
H      -1.210300    0.685100    2.849800
C      -3.772000   -1.458100   -0.541600
H      -3.725500   -1.057200   -1.565600
C      -5.178000   -1.246900    0.014300
H      -5.904400   -1.738100   -0.644800
H      -5.473200   -0.196500    0.101300
H      -5.285700   -1.706400    1.005200
C      -3.465400   -2.953600   -0.588000
H      -3.462800   -3.392600    0.418200
H      -2.491200   -3.170400   -1.034400
H      -4.240000   -3.469500   -1.169300
C       0.586700   -0.823500    1.753600
N       1.037200   -0.468000    2.781500
C       1.836500    0.092000    3.803400
H       2.543700    0.806600    3.362500
H       1.210500    0.611900    4.536000
H       2.393900   -0.698700    4.315500
C      -0.817300   -1.118700   -2.239500
H      -0.036900   -1.334900   -2.981000
H      -1.219700   -0.123100   -2.474000
H      -1.622600   -1.839500   -2.434100
78
Complex 10 (S=0), Energy=-2038.16466547
Re      0.173900   -1.315000   -0.149400
N       0.298300   -2.931800   -0.458300
C      -0.328300   -1.584300    1.807100
O      -0.604800   -1.780600    2.906500
P       2.459000   -0.437200    0.436500
C       3.951400   -1.167800   -0.401000
H       4.791500   -0.539500   -0.072300
C       0.716600    3.121100   -0.530400
H      -0.282500    3.548100   -0.487100
C       0.973100    1.891000    0.054300
C       2.260000    1.321200   -0.046400
C       3.271200    2.044000   -0.674500
H       4.268900    1.612800   -0.762300
C       3.035500    3.298400   -1.245500
C       1.740000    3.805500   -1.182200
H       1.522000    4.765600   -1.646200
C       4.142500   -2.587400    0.134400
H       4.321300   -2.629500    1.213800
H       5.007700   -3.045400   -0.357500
H       3.267300   -3.210000   -0.094200
C       3.933400   -1.187800   -1.922800
H       3.250300   -1.958200   -2.295900
H       4.937400   -1.449400   -2.276500
H       3.657600   -0.229200   -2.373000
C       4.141100    4.065400   -1.903000
H       4.887500    3.398200   -2.345700
H       4.663600    4.702100   -1.178700
H       3.760200    4.719200   -2.693400
C       2.995400   -0.407000    2.242100
H       2.916800   -1.455700    2.567500
C       4.432700    0.081800    2.409800
H       5.176200   -0.582700    1.962000
H       4.669800    0.152000    3.477300
H       4.560400    1.086300    1.984400
C       2.087400    0.441100    3.127700
H       2.085900    1.492700    2.807000
H       2.470800    0.430700    4.153800
H       1.061600    0.064700    3.195100
N      -0.036200    1.111400    0.739800
P      -2.168500   -0.632400   -0.687000
C      -3.451400   -1.906300   -0.268200
H      -4.417700   -1.431300   -0.492400
C      -1.653700    2.736600    1.623600
H      -0.814900    3.300900    2.029600
C      -1.401400    1.589300    0.871100
C      -2.471500    0.839700    0.366700
C      -3.776200    1.273800    0.629900
H      -4.621300    0.691800    0.262900
C      -4.041200    2.422500    1.372300
C      -2.953800    3.151100    1.862700
H      -3.133900    4.047200    2.453800
C      -3.263100   -3.115400   -1.181500
H      -3.321500   -2.865200   -2.246800
H      -4.043200   -3.856300   -0.973900
H      -2.292600   -3.594800   -1.000300
C      -3.436700   -2.322300    1.194800
H      -2.555500   -2.932300    1.422500
H      -4.315800   -2.943200    1.401100
H      -3.462000   -1.471100    1.884900
C      -5.443300    2.864300    1.655000
H      -6.180000    2.204100    1.188800
H      -5.619100    3.880300    1.283800
H      -5.641400    2.880100    2.732800
C      -2.624200   -0.025200   -2.401200
H      -2.134400   -0.741400   -3.076900
C      -4.121800   -0.028000   -2.692200
H      -4.577800   -1.021000   -2.643200
H      -4.281500    0.350100   -3.708600
H      -4.667300    0.642500   -2.016500
C      -2.057300    1.370000   -2.652900
H      -2.615400    2.122200   -2.080900
H      -2.162800    1.618000   -3.715000
H      -0.997900    1.461700   -2.395600
H       0.302900    0.983900    1.693000
C       0.656500   -0.534700   -2.155400
H       0.927400    0.528300   -2.179700
H       1.509000   -1.088300   -2.550800
H      -0.153400   -0.686800   -2.874400
78
Complex 8 (S=1/2), Energy=-2038.30252540
Re      0.225400   -1.544300   -0.271000
N       0.411400   -3.143600   -0.728200
C      -0.178600   -1.744200    1.653600
O      -0.388400   -1.771300    2.813300
P       2.306200   -0.372900    0.487700
C       3.869800   -1.110800   -0.219200
H       4.693100   -0.477100    0.140700
C       0.926800    3.371300   -0.560300
H      -0.028500    3.889400   -0.594600
C       0.998300    2.107000    0.034200
C       2.234500    1.402600   -0.006800
C       3.343800    2.034800   -0.569700
H       4.295700    1.503900   -0.605600
C       3.289500    3.314200   -1.121100
C       2.051100    3.953900   -1.124800
H       1.961300    4.938100   -1.583800
C       4.033000   -2.518900    0.352300
H       4.118800   -2.538800    1.444100
H       4.940700   -2.976400   -0.059900
H       3.180500   -3.149300    0.066400
C       3.924800   -1.171200   -1.738600
H       3.214800   -1.913500   -2.119700
H       4.929700   -1.488700   -2.044200
H       3.710000   -0.211600   -2.219900
C       4.512100    3.972900   -1.685900
H       5.250400    3.233900   -2.015900
H       5.006200    4.616200   -0.945900
H       4.264900    4.604800   -2.546200
C       2.713100   -0.301400    2.327400
H       2.564400   -1.333800    2.678900
C       4.148900    0.138100    2.601400
H       4.903100   -0.562600    2.230800
H       4.299500    0.232300    3.683700
H       4.346400    1.125000    2.160800
C       1.769200    0.613900    3.102200
H       1.870200    1.654000    2.767000
H       2.039000    0.584000    4.164700
H       0.719900    0.317600    3.035600
N      -0.103800    1.504800    0.614100
P      -2.100100   -0.622900   -0.525100
C      -3.405800   -1.848500   -0.012200
H      -4.370500   -1.387100   -0.267400
C      -1.814200    3.142000    1.178800
H      -1.030300    3.853500    1.427300
C      -1.450300    1.877800    0.704700
C      -2.459700    0.930200    0.416000
C      -3.788800    1.279300    0.682400
H      -4.580900    0.554000    0.496400
C      -4.158100    2.536500    1.154200
C      -3.145100    3.471200    1.374700
H      -3.404000    4.464400    1.739800
C      -3.241800   -3.123900   -0.834400
H      -3.279900   -2.943000   -1.915600
H      -4.043700   -3.829600   -0.584700
H      -2.281000   -3.606700   -0.615100
C      -3.394800   -2.162400    1.476900
H      -2.510000   -2.744200    1.751500
H      -4.276600   -2.766300    1.724700
H      -3.413300   -1.263300    2.103300
C      -5.592100    2.872000    1.433800
H      -6.273800    2.185200    0.921300
H      -5.835300    3.890700    1.112000
H      -5.814000    2.812400    2.506800
C      -2.651400   -0.088500   -2.249900
H      -2.157300   -0.816800   -2.910100
C      -4.153400   -0.140100   -2.504800
H      -4.579400   -1.144300   -2.413300
H      -4.351700    0.204600   -3.527700
H      -4.699800    0.533700   -1.831900
C      -2.134900    1.310000   -2.582100
H      -2.696400    2.071900   -2.025200
H      -2.277200    1.506900   -3.651800
H      -1.072000    1.440400   -2.359800
H       0.062800    0.573600    0.988600
C       0.645000   -0.492000   -2.190800
H       0.856600    0.583400   -2.119400
H       1.528500   -0.952600   -2.641500
H      -0.163300   -0.621700   -2.919600
78
Complex 8 (S=3/2), Energy=-2038.24038392
Re     -1.478500   -1.975700   -0.067900
N      -2.577300   -3.218900   -0.301200
C      -0.052500   -2.217800   -1.635700
H       0.716000   -1.433000   -1.646500
H       0.447600   -3.187000   -1.492600
H      -0.554800   -2.247400   -2.613300
C      -0.578800   -1.708600    1.737200
O      -0.224700   -1.718500    2.853500
P       2.735200   -0.965900    0.589300
C       4.072300   -2.105700   -0.047400
H       5.060600   -1.630400    0.046900
C       2.111100    2.640700   -1.311000
H       1.265100    3.304400   -1.479300
C       1.918000    1.457100   -0.584400
C       3.012400    0.590900   -0.374900
C       4.251200    0.950300   -0.918100
H       5.104500    0.286800   -0.772800
C       4.455400    2.126000   -1.634500
C       3.356900    2.969100   -1.815000
H       3.479000    3.895000   -2.376600
C       4.055200   -3.375500    0.797800
H       4.307700   -3.189600    1.848300
H       4.775900   -4.105700    0.408500
H       3.061000   -3.843400    0.770500
C       3.815100   -2.440800   -1.511600
H       2.842900   -2.937200   -1.629700
H       4.585300   -3.125700   -1.888900
H       3.812300   -1.549900   -2.150000
C       5.797700    2.478100   -2.202400
H       6.568700    1.772600   -1.875800
H       6.113900    3.482700   -1.896300
H       5.786000    2.468700   -3.299700
C       3.368800   -0.465300    2.291400
H       3.199100   -1.368600    2.898900
C       4.833800   -0.066900    2.370700
H       5.512800   -0.869600    2.060200
H       5.098500    0.204300    3.401400
H       5.033300    0.809900    1.740300
C       2.479600    0.643600    2.841700
H       2.607800    1.566300    2.258800
H       2.749800    0.871400    3.880400
H       1.418200    0.370400    2.822500
N       0.637200    1.119000   -0.128200
P      -2.372300    0.313600   -0.543900
C      -4.171400    0.239000   -0.047600
H      -4.578600    1.252400   -0.172500
C       0.156100    3.183500    1.049200
H       1.226100    3.369100    1.104900
C      -0.288000    2.014100    0.412500
C      -1.680400    1.770000    0.349500
C      -2.547400    2.691600    0.957300
H      -3.620900    2.518500    0.930800
C      -2.106000    3.848700    1.586400
C      -0.729200    4.080000    1.614300
H      -0.344900    4.971700    2.108600
C      -4.955600   -0.701800   -0.957300
H      -4.986100   -0.360900   -1.998200
H      -5.991400   -0.761900   -0.601800
H      -4.540000   -1.717500   -0.936000
C      -4.307400   -0.190800    1.410700
H      -4.020800   -1.244200    1.529600
H      -5.352500   -0.094400    1.729800
H      -3.687600    0.403200    2.092600
C      -3.063600    4.814800    2.216000
H      -4.103600    4.511000    2.059300
H      -2.945600    5.824400    1.804200
H      -2.901000    4.891100    3.298100
C      -2.422200    0.818300   -2.343600
H      -2.853800   -0.069500   -2.834400
C      -3.311900    2.031100   -2.586900
H      -4.357800    1.862800   -2.308800
H      -3.293800    2.294100   -3.651700
H      -2.944300    2.900900   -2.026900
C      -1.028900    1.056800   -2.910300
H      -0.565100    1.938000   -2.450900
H      -1.102900    1.244600   -3.988300
H      -0.357000    0.206900   -2.756900
H       0.511900    0.137100    0.118500
75
TS_Direct migration, Energy=-1924.39333384
Re     -0.012300   -1.129300   -0.194100
P      -2.361700   -0.611200   -0.287100
C      -3.601200   -1.394300    0.858900
H      -4.550100   -0.844100    0.762000
C      -0.984000    3.070100    0.663400
H      -0.016000    3.553200    0.764100
C      -1.051500    1.745600    0.178800
C      -2.336100    1.148600    0.157500
C      -3.470200    1.872900    0.532600
H      -4.445400    1.382500    0.513900
C      -3.399400    3.193300    0.960500
C      -2.123400    3.762000    1.032000
H      -2.020000    4.781700    1.404600
C      -3.823400   -2.851300    0.473200
H      -4.246800   -2.965800   -0.531400
H      -4.512700   -3.330200    1.179800
H      -2.877000   -3.407200    0.506400
C      -3.101400   -1.280900    2.293700
H      -2.143300   -1.808500    2.405200
H      -3.823100   -1.732100    2.986200
H      -2.945700   -0.238200    2.594500
C      -4.621600    3.972200    1.343300
H      -4.484600    4.496900    2.296800
H      -5.495800    3.320100    1.445800
H      -4.870400    4.735100    0.593900
C      -3.096200   -0.749700   -1.996800
H      -3.014300   -1.823100   -2.232600
C      -4.550100   -0.306500   -2.076800
H      -5.212800   -0.878600   -1.417000
H      -4.921700   -0.427300   -3.102100
H      -4.645100    0.756700   -1.819800
C      -2.231300    0.030200   -2.980400
H      -2.235500    1.101100   -2.735700
H      -2.627700   -0.082400   -3.997300
H      -1.191900   -0.315500   -2.970200
N       0.179600   -2.324700   -1.394400
N       0.067400    0.993100   -0.177100
P       2.239600   -0.636400    0.580100
C       3.664700   -1.674900    0.004000
H       4.580000   -1.113600    0.249800
C       1.347500    2.845000   -1.216300
H       0.430900    3.329600   -1.544400
C       1.271600    1.641000   -0.500200
C       2.487200    1.012900   -0.156900
C       3.709100    1.599200   -0.476500
H       4.638200    1.093300   -0.205800
C       3.782400    2.810400   -1.163600
C       2.575400    3.406900   -1.534500
H       2.599000    4.334600   -2.106700
C       3.683700   -3.006000    0.746400
H       3.846900   -2.889700    1.823900
H       4.488300   -3.641200    0.356100
H       2.737400   -3.544100    0.604700
C       3.598300   -1.882200   -1.503700
H       2.693100   -2.436600   -1.781800
H       4.472500   -2.453900   -1.839400
H       3.582500   -0.931300   -2.048000
C       5.098000    3.447300   -1.497500
H       5.328100    4.282500   -0.822900
H       5.102900    3.850800   -2.517000
H       5.922400    2.730300   -1.419100
C       2.499300   -0.406300    2.413800
H       2.382400   -1.420700    2.826500
C       3.872000    0.145400    2.770800
H       4.693100   -0.495700    2.428500
H       3.966600    0.247700    3.859200
H       4.013200    1.142200    2.333300
C       1.391900    0.476100    2.979500
H       1.427700    1.482200    2.540500
H       1.511800    0.581900    4.064900
H       0.394800    0.060300    2.783100
C      -0.104500   -3.615200   -0.144500
H      -0.272400   -3.550600    0.933300
H      -0.960500   -4.086500   -0.628600
H       0.805900   -4.183700   -0.338600
77
TS'CO, Energy = -2037.735701
Re                -0.11927400   -1.14280500   -0.19253400
 P                  2.17901500   -0.55692400   -0.84595100
 P                 -2.41755600   -0.50705200    0.28216800
 N                  0.06329900    1.01417900    0.18453400
 N                  0.05257600   -2.64611200    0.49268800
 C                  2.49722300    0.05442800   -2.58468200
 H                  2.15169000   -0.76714200   -3.23100800
 C                  3.96419900    0.34832900   -2.86950000
 H                  4.07268600    0.74589400   -3.88647100
 H                  4.60367800   -0.53804000   -2.79539400
 H                  4.35044200    1.11119700   -2.18024700
 C                  1.64671000    1.28764500   -2.87019800
 H                  1.98155500    2.13776000   -2.26158700
 H                  0.58331900    1.12847500   -2.66217800
 H                  1.74773400    1.57241600   -3.92447500
 C                  3.51692900   -1.79851100   -0.52133500
 H                  4.47488300   -1.30019500   -0.73657000
 C                  3.51321300   -2.26905700    0.92599000
 H                  2.56910000   -2.77513700    1.16429900
 H                  3.65608100   -1.44354100    1.63249300
 H                  4.32731900   -2.98797500    1.08080400
 C                  3.32888600   -2.97682100   -1.47294700
 H                  4.10169400   -3.73314800   -1.28996500
 H                  3.39199100   -2.68699700   -2.52857700
 H                  2.35146700   -3.44839800   -1.30590800
 C                  2.47075200    0.89979000    0.21181200
 C                  1.27750400    1.54981600    0.60667900
 C                  1.39415100    2.63932700    1.48234900
 H                  0.49025100    3.13108400    1.83761600
 C                  2.64000100    3.07396700    1.91382300
 H                  2.69694600    3.91435400    2.60598300
 C                  3.82319500    2.45393600    1.50638000
 C                  5.15932200    2.95142300    1.97065600
 H                  5.48251600    3.83523800    1.40501700
 H                  5.93575600    2.18815900    1.85091500
 H                  5.13591100    3.24044100    3.02776100
 C                  3.70993800    1.35681600    0.65094700
 H                  4.61875900    0.83662100    0.34102200
 C                 -1.01563600    1.81341300   -0.16032900
 C                 -0.90010100    3.17055000   -0.52699100
 H                  0.07840500    3.64423500   -0.50138400
 C                 -2.00030500    3.90055100   -0.93931900
 H                 -1.86352600    4.94543700   -1.22015500
 C                 -3.27773800    3.33807000   -1.02244100
 C                 -4.45193500    4.14634800   -1.48678900
 H                 -5.37839100    3.56318800   -1.45114800
 H                 -4.32298500    4.49479900   -2.51957500
 H                 -4.60032100    5.03965400   -0.86709700
 C                 -3.40054900    1.99892500   -0.66786100
 H                 -4.38493600    1.53686100   -0.73474000
 C                 -2.31105800    1.23422100   -0.24770600
 C                 -2.99324500   -0.41645000    2.06033600
 H                 -4.05552000   -0.13061400    2.00290600
 C                 -2.86560900   -1.77543200    2.73772400
 H                 -1.82924800   -2.13642800    2.70610400
 H                 -3.48968200   -2.54160000    2.26383700
 H                 -3.16880100   -1.70552000    3.78978400
 C                 -2.25787200    0.66897900    2.83585500
 H                 -2.60905700    0.67964900    3.87511600
 H                 -2.42676600    1.66311200    2.40762200
 H                 -1.17516100    0.49305000    2.85054300
 C                 -3.80344700   -1.34702800   -0.64897800
 H                 -3.67170400   -0.95844700   -1.67153800
 C                 -5.22014900   -1.04270200   -0.17048200
 H                 -5.94488600   -1.48601600   -0.86475400
 H                 -5.44747800    0.02520500   -0.09367900
 H                 -5.40684900   -1.49186200    0.81331400
 C                 -3.58903400   -2.86068000   -0.67023100
 H                 -3.80908200   -3.30221300    0.30976400
 H                 -2.56308400   -3.13983900   -0.92810300
 H                 -4.27173500   -3.32323000   -1.39390600
 C                  0.82629000   -0.93207700    2.48986100
 C                 -0.63238100   -1.52470400   -2.24123900
 H                  0.18131400   -1.94722900   -2.84731600
 H                 -0.88344700   -0.53960800   -2.67503200
 H                 -1.51230200   -2.16143000   -2.39077900
 O                  1.15605900   -1.49338500    3.42557400
77
Complex 3'CO, Energy = -2037.763916
Re                -0.07896100   -1.24998300   -0.08045600
 P                  2.22623700   -0.60020200   -0.71788700
 P                 -2.40403300   -0.48417600    0.29553200
 N                  0.07606300    1.09531800    0.11027000
 N                 -0.04842200   -2.91689600    0.04082200
 C                  2.62986300   -0.10607800   -2.47578700
 H                  2.25355500   -0.93335000   -3.09669500
 C                  4.12365100    0.07389000   -2.72102700
 H                  4.28532100    0.41989800   -3.74952900
 H                  4.70036800   -0.84816200   -2.59189400
 H                  4.54101400    0.84004700   -2.05400600
 C                  1.88688800    1.17333600   -2.84985100
 H                  2.28873400    2.02656500   -2.28815200
 H                  0.81371700    1.11481600   -2.64877900
 H                  2.02607200    1.38016100   -3.91790100
 C                  3.54650900   -1.81445200   -0.24611600
 H                  4.50971000   -1.32045400   -0.44570400
 C                  3.48418300   -2.19088400    1.22757300
 H                  2.56651000   -2.74948700    1.44807100
 H                  3.52692000   -1.31767800    1.88765500
 H                  4.33170000   -2.84241000    1.47385000
 C                  3.42048000   -3.05474000   -1.12641400
 H                  4.18628100   -3.78909100   -0.84863600
 H                  3.54399400   -2.83517100   -2.19339200
 H                  2.43825600   -3.52559600   -0.98712500
 C                  2.46842500    0.92290100    0.24570700
 C                  1.27771400    1.64363900    0.51842200
 C                  1.40831800    2.82253500    1.27818800
 H                  0.51267700    3.37773000    1.54936500
 C                  2.64942800    3.26210300    1.70726700
 H                  2.70961500    4.17290000    2.30398400
 C                  3.82806900    2.56541300    1.41971500
 C                  5.15743400    3.06563000    1.89976900
 H                  5.40672000    4.04050600    1.46162600
 H                  5.96409800    2.37233400    1.63869700
 H                  5.17222700    3.19424500    2.98927500
 C                  3.70728700    1.38807300    0.68633600
 H                  4.60882700    0.81158000    0.46897900
 C                 -1.01786200    1.85198100   -0.23686900
 C                 -0.94321200    3.19150000   -0.68085000
 H                  0.03038000    3.67347400   -0.73223900
 C                 -2.06933300    3.88357600   -1.08394200
 H                 -1.96075000    4.91221300   -1.42984000
 C                 -3.34154900    3.30131400   -1.07918600
 C                 -4.55060000    4.07547800   -1.51084600
 H                 -5.44265300    3.44053600   -1.54155300
 H                 -4.41927400    4.50834800   -2.51047700
 H                 -4.76526100    4.90948200   -0.83005700
 C                 -3.42512000    1.97650900   -0.66630800
 H                 -4.40333000    1.49620000   -0.67638100
 C                 -2.30482400    1.24791000   -0.26053300
 C                 -3.08766900   -0.37830100    2.02977400
 H                 -4.13763000   -0.07275300    1.89911400
 C                 -3.03801700   -1.73477800    2.72144300
 H                 -2.00841700   -2.11141000    2.77848500
 H                 -3.63655000   -2.49434400    2.20549800
 H                 -3.41951500   -1.65192500    3.74656000
 C                 -2.39099800    0.69877600    2.85251300
 H                 -2.86979800    0.76884400    3.83708700
 H                 -2.45186400    1.68225300    2.37432800
 H                 -1.33394500    0.46929400    3.02257300
 C                 -3.71991300   -1.36016600   -0.70812500
 H                 -3.59804000   -0.91701800   -1.70796000
 C                 -5.15516000   -1.13896200   -0.23644500
 H                 -5.84543500   -1.58263400   -0.96424200
 H                 -5.43241700   -0.08641700   -0.12217300
 H                 -5.34004700   -1.63799700    0.72315200
 C                 -3.44110700   -2.85928000   -0.79855600
 H                 -3.51751700   -3.34098600    0.18460700
 H                 -2.44415400   -3.08159800   -1.18831600
 H                 -4.18438700   -3.33122300   -1.45323100
 C                  0.45824800   -0.97883600    1.86138800
 C                 -0.67702100   -1.00175500   -2.19802200
 H                  0.13675700   -1.21799800   -2.90151500
 H                 -1.03703300    0.01325600   -2.41517700
 H                 -1.49029300   -1.69174300   -2.45681900
 O                  0.78446300   -0.82972900    2.95693500
79
TS'CO(N), Energy = -2150.994672
 Re                -0.06136300   -1.03578300    0.05706900
 P                  2.22147200   -0.41184500   -0.64285100
 P                 -2.39907100   -0.30955700    0.40705700
 N                  0.02193000    1.22111300    0.05801400
 N                  0.03459800   -2.77140600    0.16438100
 C                  2.57326400   -0.00451400   -2.43210100
 H                  2.24587000   -0.89309600   -2.99349600
 C                  4.05211400    0.25141300   -2.69996900
 H                  4.18932300    0.54090900   -3.74905300
 H                  4.68343400   -0.62477100   -2.51717300
 H                  4.42424200    1.08125700   -2.08411200
 C                  1.74471300    1.19619000   -2.87879300
 H                  2.07151900    2.10497800   -2.35634300
 H                  0.67460000    1.06528500   -2.69286100
 H                  1.88850200    1.35973400   -3.95370400
 C                  3.59227500   -1.54848900   -0.13006700
 H                  4.52674500   -1.01041900   -0.35317900
 C                  3.55772900   -1.86864100    1.35739200
 H                  2.66923900   -2.45971200    1.60937300
 H                  3.56396900   -0.96956900    1.98289100
 H                  4.43701900   -2.46928100    1.62041700
 C                  3.53660500   -2.82633200   -0.96165600
 H                  4.36518200   -3.48751100   -0.68124200
 H                  3.61336800   -2.64007000   -2.03893100
 H                  2.60368000   -3.37526500   -0.77829000
 C                  2.41946500    1.16700900    0.23171000
 C                  1.19918300    1.84612500    0.45309900
 C                  1.26419800    3.07789900    1.12808500
 H                  0.34261400    3.61280700    1.34887600
 C                  2.48174700    3.60040000    1.53461700
 H                  2.49614500    4.55155000    2.06743600
 C                  3.69194100    2.93917000    1.30316000
 C                  4.99213100    3.52432000    1.76559500
 H                  5.15795100    4.52363100    1.34434600
 H                  5.84028400    2.89694700    1.47182600
 H                  5.02291500    3.63010100    2.85723700
 C                  3.63312000    1.71223900    0.64583900
 H                  4.56189200    1.16674400    0.46659300
 C                 -1.06687600    1.94627400   -0.38944600
 C                 -0.97981000    3.22718900   -0.97010600
 H                 -0.00573200    3.70260900   -1.05770500
 C                 -2.10237100    3.86789300   -1.46322500
 H                 -1.99044800    4.85177800   -1.91983400
 C                 -3.37239100    3.28539100   -1.41186900
 C                 -4.57609600    4.00228900   -1.94441400
 H                 -5.45448800    3.34843900   -1.96542500
 H                 -4.41011200    4.36721100   -2.96539100
 H                 -4.83338400    4.87688100   -1.33284500
 C                 -3.46499600    2.01550400   -0.85025900
 H                 -4.44366300    1.53730900   -0.81926700
 C                 -2.34880300    1.34520000   -0.35026100
 C                 -3.01610900   -0.00519100    2.13979200
 H                 -4.06321700    0.31354800    2.01907900
 C                 -2.96754000   -1.28362500    2.96729600
 H                 -1.94660100   -1.68438800    3.01617400
 H                 -3.61337100   -2.07177900    2.56352400
 H                 -3.29356100   -1.08211600    3.99495500
 C                 -2.25252300    1.12920700    2.81277200
 H                 -2.65408500    1.29093700    3.82063900
 H                 -2.34381400    2.06859100    2.25672500
 H                 -1.18592700    0.90071100    2.91727600
 C                 -3.73409700   -1.30250400   -0.44610000
 H                 -3.64530400   -0.98296000   -1.49515600
 C                 -5.14906500   -1.01383100    0.05088500
 H                 -5.86831100   -1.53751000   -0.59018500
 H                 -5.41940800    0.04664400    0.04926400
 H                 -5.29427800   -1.39239700    1.07053200
 C                 -3.45983700   -2.80173600   -0.36810400
 H                 -3.46252900   -3.15799800    0.67023800
 H                 -2.49968000   -3.08442000   -0.81137800
 H                 -4.25134300   -3.34405200   -0.90022100
 C                  0.52475100   -0.80081600    1.97929400
 C                 -0.70487200   -1.06519200   -2.04450800
 H                  0.13051900   -1.14514900   -2.75284600
 H                 -1.31818700   -0.21287400   -2.37225900
 H                 -1.30076900   -1.98219200   -2.18497100
 O                  0.87185300   -0.63260100    3.06904500
 C                 -0.18275100   -4.01261000   -0.89698100
 O                  0.54679100   -4.92685400   -0.92800100
79
Complex 7, Energy = -2151.057645
 Re                -0.05501000   -1.03976800   -0.07850300
 P                  2.27005200   -0.62279000   -0.73202600
 P                 -2.39880900   -0.50230500    0.32636600
 N                  0.04662100    0.95311400    0.03920900
 N                 -0.24991200   -3.05880900   -0.14095800
 C                  2.67680900   -0.08274100   -2.48062700
 H                  2.34936800   -0.92648900   -3.10774600
 C                  4.15848800    0.18482300   -2.71609600
 H                  4.30834000    0.54980000   -3.73999400
 H                  4.78733200   -0.70277200   -2.59122000
 H                  4.52795200    0.96671600   -2.03851500
 C                  1.86353700    1.14879600   -2.86434600
 H                  2.21386800    2.02887700   -2.30864900
 H                  0.79409700    1.02184800   -2.67287900
 H                  1.99487100    1.35968000   -3.93261800
 C                  3.66175900   -1.77284700   -0.29459400
 H                  4.60435500   -1.23658300   -0.48291200
 C                  3.62077900   -2.21466100    1.15989500
 H                  2.71878300   -2.80465900    1.36121300
 H                  3.63898400   -1.37432800    1.86149500
 H                  4.48762400   -2.85322500    1.37059100
 C                  3.56923100   -2.98578400   -1.21891600
 H                  4.34239100   -3.71726100   -0.95487600
 H                  3.70010100   -2.73258500   -2.27705500
 H                  2.59356900   -3.47748900   -1.10686300
 C                  2.46188800    0.92236900    0.23957500
 C                  1.23581600    1.56350700    0.52563700
 C                  1.24573900    2.70216300    1.32889300
 H                  0.30718200    3.18938000    1.58395400
 C                  2.44677700    3.19829400    1.82790100
 H                  2.43167800    4.07841600    2.46932000
 C                  3.66476300    2.58727300    1.54301400
 C                  4.95866300    3.13193200    2.06724800
 H                  5.54314100    3.61203300    1.27207500
 H                  5.58542900    2.33821600    2.48978000
 H                  4.79176300    3.87978300    2.84885900
 C                  3.64748800    1.43869800    0.74196700
 H                  4.59149600    0.93389400    0.52811800
 C                 -1.03295200    1.77910100   -0.34512300
 C                 -0.87014700    3.07129800   -0.85395700
 H                  0.12841500    3.49055300   -0.94925300
 C                 -1.97126600    3.80784000   -1.26881700
 H                 -1.82022600    4.80596800   -1.67820900
 C                 -3.26434900    3.29422600   -1.18565000
 C                 -4.45301700    4.10738100   -1.59958800
 H                 -5.26034100    3.47365500   -1.98216100
 H                 -4.19215500    4.82962800   -2.38042900
 H                 -4.86218700    4.67766400   -0.75552200
 C                 -3.41793400    1.99767900   -0.68765700
 H                 -4.42318400    1.58106500   -0.63734500
 C                 -2.33205200    1.23528100   -0.27486400
 C                 -3.03189900   -0.33495800    2.07547600
 H                 -4.06644800    0.03552700    2.00724200
 C                 -3.01387900   -1.69811600    2.75804500
 H                 -2.00187600   -2.12550000    2.74645200
 H                 -3.68436000   -2.42121000    2.27928100
 H                 -3.32286100   -1.60344600    3.80635100
 C                 -2.20697700    0.67888200    2.85812100
 H                 -2.58849700    0.75253600    3.88405100
 H                 -2.25157900    1.67824900    2.41003300
 H                 -1.15381200    0.37775900    2.92192300
 C                 -3.78091200   -1.32512300   -0.63523700
 H                 -3.67550900   -0.88566400   -1.63874400
 C                 -5.18819700   -1.05221700   -0.11189200
 H                 -5.92120000   -1.46956600   -0.81330600
 H                 -5.42324700    0.00952900    0.01465200
 H                 -5.35500800   -1.54490100    0.85423000
 C                 -3.55278900   -2.83069400   -0.74041700
 H                 -3.57070300   -3.31345000    0.24543600
 H                 -2.59242500   -3.07102200   -1.20221500
 H                 -4.35240100   -3.28265000   -1.34050500
 C                  0.65448100   -1.16222800    1.76071100
 C                 -0.72876700   -1.01024300   -2.20806600
 H                  0.08106600   -1.27864000   -2.90375300
 H                 -1.11547000   -0.03366200   -2.54665200
 H                 -1.52350900   -1.74601600   -2.39378100
 O                  1.08816600   -1.16732100    2.84268100
 C                 -0.36819700   -4.24918500   -0.07565500
 O                 -0.49549300   -5.43002100   -0.02424500
76
Complex 5, Energy = -2169.809864
 Re                -0.06678300   -0.98586500   -0.02789200
 P                  2.24146500   -0.53458200   -0.64321100
 P                 -2.36330100   -0.30146900    0.43316000
 N                  0.08083700    1.21266900    0.00897600
 C                  2.58471000   -0.16065800   -2.44721500
 H                  2.24087300   -1.05778500   -2.98652300
 C                  4.05881300    0.08522600   -2.74515100
 H                  4.18260700    0.36084900   -3.79980300
 H                  4.69140000   -0.78920800   -2.55914900
 H                  4.44123200    0.92201700   -2.14502000
 C                  1.76310400    1.03922100   -2.91002700
 H                  2.14236800    1.96066400   -2.44927300
 H                  0.70033100    0.96161000   -2.65935300
 H                  1.84891100    1.14852500   -3.99767800
 C                  3.62025500   -1.67020500   -0.14053300
 H                  4.56232700   -1.14859500   -0.36908500
 C                  3.57801800   -1.98174500    1.34823700
 H                  2.68743700   -2.57180500    1.59747500
 H                  3.57349900   -1.07889600    1.96887000
 H                  4.45427900   -2.58020300    1.62609200
 C                  3.54461200   -2.95486700   -0.96018400
 H                  4.33996800   -3.64390900   -0.65120800
 H                  3.65533300   -2.78316200   -2.03689200
 H                  2.58564600   -3.46378000   -0.79667100
 C                  2.47998700    1.05776100    0.20265300
 C                  1.27994200    1.78411300    0.40499800
 C                  1.38984200    3.01996100    1.07301500
 H                  0.48763800    3.58611200    1.29371800
 C                  2.62095800    3.50406700    1.48072100
 H                  2.66298800    4.45659500    2.00996200
 C                  3.81109600    2.80318200    1.25664400
 C                  5.12884200    3.35095700    1.71610000
 H                  5.34224300    4.32735000    1.26308800
 H                  5.95393500    2.67951700    1.45543100
 H                  5.15189800    3.49409700    2.80390400
 C                  3.70956500    1.57352100    0.61269400
 H                  4.61898000    0.99301600    0.44400700
 C                 -1.02160300    1.96890500   -0.34035200
 C                 -0.94423600    3.27714100   -0.86507900
 H                  0.03182900    3.73847300   -0.99518700
 C                 -2.08074500    3.96566400   -1.24573900
 H                 -1.97553800    4.96857400   -1.66087800
 C                 -3.35991400    3.40927500   -1.13397600
 C                 -4.57640000    4.17454200   -1.56048400
 H                 -5.49274800    3.60216200   -1.38063100
 H                 -4.54740400    4.42103400   -2.62962200
 H                 -4.66887400    5.12430700   -1.01872200
 C                 -3.44309000    2.11507600   -0.63324300
 H                 -4.42849200    1.65545800   -0.55434400
 C                 -2.31206800    1.38930900   -0.25284200
 C                 -2.94987800   -0.06698000    2.18898200
 H                 -3.98285000    0.30539200    2.10655400
 C                 -2.94737900   -1.38938500    2.94597000
 H                 -1.93606000   -1.81090700    3.00206400
 H                 -3.59383900   -2.14339500    2.48128400
 H                 -3.29946800   -1.23930800    3.97405300
 C                 -2.12233900    0.99474100    2.90310000
 H                 -2.48920400    1.11893300    3.92953100
 H                 -2.18491200    1.96561100    2.39927700
 H                 -1.06373700    0.71731200    2.96589500
 C                 -3.76250000   -1.18381900   -0.45309100
 H                 -3.72094400   -0.74413400   -1.46238800
 C                 -5.15418000   -0.94823000    0.12868700
 H                 -5.90650400   -1.38780400   -0.53747600
 H                 -5.40866700    0.10850100    0.25824100
 H                 -5.26515600   -1.43828700    1.10420700
 C                 -3.49983400   -2.68271400   -0.56740800
 H                 -3.39732500   -3.15440800    0.41875300
 H                 -2.59005900   -2.90561200   -1.13138300
 H                 -4.33975600   -3.16816900   -1.07985600
 C                  0.46548200   -1.05804500    1.89808900
 O                  0.76507000   -1.17333500    3.00942400
 C                 -0.61558100   -1.13077600   -1.93804100
 O                 -0.94886500   -1.31377700   -3.03200200
 C                 -0.14526800   -2.91275300    0.03993700
 O                 -0.17725400   -4.07849800    0.10277900
