6
BB_H2
B       0.000000    0.732500   -0.115400
H       0.000000    1.900700    0.001500
B       0.000000   -0.732500   -0.115400
H       0.000000   -1.900700    0.001500
H      -0.903400    0.000000    0.575600
H       0.903400    0.000000    0.575600
12
BB_Me2
B       0.000000    0.737100   -0.081000
B       0.000000   -0.737100   -0.081000
H      -0.903700    0.000000    0.624000
H       0.903700    0.000000    0.624000
C       0.000000   -2.298000   -0.022500
H      -0.880000   -2.696600   -0.539700
H       0.880000   -2.696600   -0.539700
H       0.000000   -2.702800    0.995300
C       0.000000    2.298000   -0.022500
H       0.880000    2.696600   -0.539700
H      -0.880000    2.696600   -0.539700
H       0.000000    2.702800    0.995300
22
BB_BMe2
B      -2.416500   -0.003200    0.001000
B      -0.748400   -0.003500    0.031000
B       0.748300    0.003500    0.030900
B       2.416500    0.003200    0.000900
H      -0.001200    0.931700    0.626900
H       0.001100   -0.931700    0.627000
C       3.220300    1.354200   -0.155600
H       2.709100    2.255000    0.199800
H       4.224000    1.311400    0.286500
H       3.376800    1.495100   -1.239000
C       3.223200   -1.353300    0.075400
H       3.451800   -1.517100    1.143100
H       2.679300   -2.242700   -0.260100
H       4.193300   -1.310900   -0.435500
C      -3.220300   -1.354300   -0.155600
H      -2.709200   -2.254900    0.200500
H      -4.224300   -1.311500    0.285600
H      -3.375700   -1.495500   -1.239100
C      -3.223200    1.353300    0.075400
H      -3.451800    1.517300    1.143000
H      -2.679300    2.242700   -0.260200
H      -4.193400    1.311000   -0.435500
38
sB2B2H2_omit_Dip
B      -2.416400    0.001900   -0.016900
B      -0.743600    0.003800   -0.081900
B       0.743600   -0.003800   -0.081700
B       2.416400   -0.001900   -0.016200
N      -3.260600    1.143000    0.170100
N      -3.258100   -1.144400   -0.170600
N       3.258100    1.144400   -0.169400
C      -4.652000   -0.774300    0.085700
H      -4.954000   -1.088700    1.099800
H      -5.337800   -1.254100   -0.625100
N       3.260600   -1.143100    0.170800
C      -4.659200    0.761300   -0.044600
H      -4.992300    1.072500   -1.049900
H      -5.327400    1.237000    0.685400
H      -0.000500   -0.908100    0.577900
H       0.000300    0.908000    0.578000
C       4.659200   -0.761200   -0.043300
H       4.992800   -1.072400   -1.048500
H       5.327100   -1.237000    0.686900
C       4.651900    0.774300    0.087200
H       4.953600    1.088600    1.101400
H       5.337900    1.254300   -0.623400
C       2.920600    2.547700   -0.151800
H       1.856200    2.677700   -0.363400
H       3.136100    3.016200    0.823600
H       3.484500    3.101600   -0.915700
C       2.937300   -2.548700    0.106400
H       1.866800   -2.694500    0.272200
H       3.192500   -2.989800   -0.872000
H       3.478200   -3.116800    0.876500
C      -2.937300    2.548600    0.105900
H      -1.866900    2.694400    0.272300
H      -3.192000    2.989800   -0.872600
H      -3.478600    3.116700    0.875800
C      -2.920600   -2.547700   -0.152800
H      -1.856200   -2.677700   -0.364400
H      -3.136100   -3.016100    0.822600
H      -3.484500   -3.101700   -0.916700
138
opt-4
N      -2.699900    2.108400    0.416000
N      -3.451100    0.070900   -0.381500
N       3.451200   -0.070900   -0.381200
C      -4.668700    0.867500   -0.136500
H      -5.249900    0.440200    0.693500
H      -5.320100    0.871800   -1.019100
C      -3.859900   -2.081200    1.582000
H      -3.651500   -1.020800    1.750200
C      -3.604900   -1.270900   -0.849600
C       3.605200    1.270800   -0.849200
C       0.507300   -5.481500    1.729000
H      -0.053300   -6.348500    2.067900
N       2.699800   -2.108400    0.416100
C      -4.149900    2.282100    0.204600
H      -4.337000    2.989800   -0.616400
H      -4.633200    2.690900    1.100400
C      -1.414600    4.148400   -0.095700
C      -3.807500   -2.324500    0.076000
C       1.414300   -4.148300   -0.095800
C      -0.695500    5.258800    0.367500
H      -0.276100    5.959900   -0.348700
C       3.599300    1.526700   -2.243000
C      -1.943500    3.239200    0.853700
C      -1.769300    3.463900    2.242300
C       1.943300   -3.239200    0.853600
C       3.860100    2.081000    1.582500
H       3.651600    1.020600    1.750600
C       0.695100   -5.258600    0.367200
H       0.275600   -5.959600   -0.349000
C      -3.598900   -1.526600   -2.243400
C       1.769000   -3.464000    2.242200
B       0.703300   -0.240900   -0.074700
C      -3.980100   -3.625600   -0.415400
H      -4.130400   -4.444800    0.282400
B      -2.280600    0.803400   -0.001700
C       2.441800   -5.113200   -2.206500
H       3.405500   -5.228100   -1.698800
H       2.636300   -4.923200   -3.268400
H       1.911900   -6.069600   -2.132000
B      -0.703300    0.241000   -0.074700
C       3.807800    2.324400    0.076500
C      -3.962100   -3.889400   -1.782800
H      -4.096700   -4.905300   -2.144400
C       1.043200   -4.589300    2.654800
H       0.895100   -4.771000    3.715900
C      -3.773100   -2.845000   -2.684700
H      -3.761900   -3.057900   -3.750200
C      -2.784300   -2.883400    2.339400
H      -2.948500   -3.962900    2.249900
H      -2.804600   -2.632900    3.406400
H      -1.781000   -2.670800    1.959500
C       4.149800   -2.282300    0.204800
H       4.336800   -2.989800   -0.616300
H       4.633000   -2.691100    1.100500
B       2.280600   -0.803400   -0.001500
C      -0.507900    5.481600    1.729300
H       0.052600    6.348600    2.068300
C       1.614900   -3.961800   -1.597300
H       2.180500   -3.037100   -1.741100
C       3.773600    2.845100   -2.684200
H       3.762500    3.058100   -3.749700
C       3.962700    3.889500   -1.782200
H       4.097400    4.905300   -2.143700
C       2.353800   -2.523400    3.292200
H       2.882100   -1.729100    2.758000
C       4.668800   -0.867600   -0.136100
H       5.249900   -0.440400    0.693900
H       5.320200   -0.872000   -1.018700
C      -1.043700    4.589200    2.655000
H      -0.895600    4.770900    3.716100
C       3.415000    0.411900   -3.268700
H       3.331600   -0.527500   -2.715700
C      -2.354000    2.523200    3.292200
H      -2.882300    1.728800    2.757900
C      -3.414700   -0.411800   -3.269000
H      -3.331400    0.527700   -2.715900
C      -5.261400   -2.379600    2.154800
H      -6.036900   -1.800500    1.642400
H      -5.300100   -2.132200    3.222100
H      -5.516700   -3.440300    2.049500
C       3.980500    3.625500   -0.414800
H       4.130900    4.444600    0.283000
C      -3.377700    3.239100    4.196900
H      -3.837700    2.526900    4.891700
H      -4.175700    3.704000    3.608300
H      -2.905000    4.027000    4.794200
C      -4.629400   -0.291700   -4.211600
H      -4.749300   -1.187200   -4.831900
H      -4.505300    0.563600   -4.886000
H      -5.559400   -0.150500   -3.650500
C       1.254300   -1.851700    4.138300
H       0.546000   -1.306500    3.506800
H       1.696400   -1.140800    4.845900
H       0.687500   -2.589100    4.717900
C       5.261700    2.379200    2.155300
H       6.037100    1.800100    1.642900
H       5.300200    2.131700    3.222600
H       5.517000    3.439800    2.050100
C       0.276500   -3.797800   -2.342600
H      -0.341900   -4.698500   -2.262500
H       0.455200   -3.610900   -3.407800
H      -0.303600   -2.960600   -1.944600
C       4.629800    0.291800   -4.211200
H       4.749800    1.187300   -4.831400
H       4.505700   -0.563400   -4.885600
H       5.559800    0.150500   -3.650100
C      -1.615200    3.962100   -1.597100
H      -2.180600    3.037300   -1.741100
C      -2.110900   -0.584300   -4.072800
H      -1.241300   -0.620000   -3.410100
H      -1.976600    0.253100   -4.767400
H      -2.124600   -1.507700   -4.663400
C      -1.254500    1.851500    4.138200
H      -0.687800    2.589000    4.718000
H      -0.546100    1.306400    3.506800
H      -1.696600    1.140400    4.845800
C       3.377300   -3.239600    4.196900
H       2.904400   -4.027500    4.794200
H       3.837300   -2.527500    4.891800
H       4.175300   -3.704500    3.608300
C      -2.442200    5.113400   -2.206200
H      -3.405900    5.228200   -1.698600
H      -2.636700    4.923600   -3.268200
H      -1.912400    6.069900   -2.131600
C       2.111300    0.584700   -4.072600
H       1.241600    0.620400   -3.410000
H       1.977000   -0.252700   -4.767300
H       2.125100    1.508100   -4.663100
C       2.784600    2.883300    2.339900
H       2.948900    3.962700    2.250500
H       2.804800    2.632700    3.406800
H       1.781200    2.670800    1.959900
C      -0.276700    3.798300   -2.342500
H      -0.455400    3.611500   -3.407700
H       0.303400    2.961100   -1.944500
H       0.341600    4.699100   -2.262300
H      -0.305600   -0.861800    0.568800
H       0.305600    0.861800    0.568900
150
Eind2B2H2
B       0.027500    0.739600   -0.068700
C      -0.010100    2.292600   -0.012800
C       0.815100    3.072000    0.848500
C       0.694900    4.470600    0.880800
C      -0.201200    5.136100    0.048000
C      -0.993800    4.396900   -0.826000
C      -0.918400    2.996500   -0.855700
H      -0.276500    6.220300    0.076500
C      -1.968900    4.974300   -1.849000
C      -2.731900    3.693200   -2.284300
C      -1.873800    2.436200   -1.936200
C      -2.914900    6.005500   -1.160800
C      -1.116200    5.619900   -2.988200
H      -3.031200    3.711200   -3.336300
H      -3.658800    3.646100   -1.705200
C      -0.993800    1.959100   -3.135600
C      -2.778100    1.283600   -1.394400
C       1.591800    5.134000    1.922500
C       2.553000    3.965200    2.266100
C       1.884600    2.609700    1.870600
C       2.352800    6.338300    1.288600
C       0.674300    5.571800    3.109300
H       2.882100    3.974000    3.309300
H       3.454800    4.093800    1.661800
C       1.151300    1.944400    3.078100
C       2.940900    1.640100    1.240900
C      -4.225300    6.378000   -1.874000
H      -3.177500    5.596300   -0.176600
H      -2.346800    6.924300   -0.961200
H      -4.817500    7.040400   -1.232400
H      -4.065500    6.898700   -2.820100
H      -4.840600    5.496500   -2.082000
C      -4.142100    1.053300   -2.071300
H      -2.211600    0.349600   -1.439600
H      -2.967200    1.476000   -0.330100
H      -4.624500    0.175900   -1.625600
H      -4.824200    1.897700   -1.932700
H      -4.059400    0.869800   -3.144800
C       1.325700    6.157300    4.371400
H      -0.046200    6.301200    2.715500
H       0.074300    4.704100    3.404000
H       0.580800    6.229000    5.171900
H       2.144700    5.533000    4.744900
H       1.719900    7.163800    4.209200
C       2.013800    1.397600    4.224500
H       0.442500    2.671300    3.489400
H       0.537800    1.123100    2.690300
H       1.369400    1.047600    5.038600
H       2.626600    0.547700    3.909300
H       2.682300    2.157700    4.643300
C      -1.836000    6.181900   -4.223600
H      -0.391200    4.871300   -3.325500
H      -0.516800    6.421800   -2.536800
H      -1.102500    6.414600   -5.003800
H      -2.377500    7.106400   -4.006500
H      -2.548900    5.468200   -4.650400
C       3.606100    6.865300    2.007400
H       1.646800    7.169000    1.154100
H       2.653300    6.034400    0.277600
H       4.077000    7.646300    1.399800
H       4.352600    6.077900    2.154900
H       3.388900    7.300300    2.985000
C       4.371100    1.655700    1.813100
H       3.007000    1.855300    0.167200
H       2.570300    0.613700    1.319100
H       4.953500    0.848700    1.354400
H       4.396900    1.503900    2.895000
H       4.897200    2.590200    1.598000
C      -1.703900    1.372400   -4.363900
H      -0.293500    1.209900   -2.749900
H      -0.377600    2.804600   -3.461200
H      -0.975200    1.201200   -5.164200
H      -2.474200    2.041400   -4.763500
H      -2.174700    0.409200   -4.145900
B      -0.027500   -0.739600   -0.068700
C       0.010100   -2.292600   -0.012800
C      -0.815100   -3.072000    0.848500
C      -0.694900   -4.470600    0.880800
C       0.201200   -5.136100    0.048000
C       0.993800   -4.396900   -0.826000
C       0.918400   -2.996500   -0.855700
H       0.276500   -6.220300    0.076500
C       1.968900   -4.974300   -1.849000
C       2.731900   -3.693200   -2.284300
C       1.873800   -2.436200   -1.936200
C       2.914900   -6.005500   -1.160800
C       1.116200   -5.619900   -2.988200
H       3.031200   -3.711200   -3.336300
H       3.658800   -3.646100   -1.705200
C       0.993800   -1.959100   -3.135600
C       2.778100   -1.283600   -1.394400
C      -1.591800   -5.134000    1.922500
C      -2.553000   -3.965200    2.266100
C      -1.884600   -2.609700    1.870600
C      -2.352800   -6.338300    1.288600
C      -0.674300   -5.571800    3.109300
H      -2.882100   -3.974000    3.309300
H      -3.454800   -4.093800    1.661800
C      -1.151300   -1.944400    3.078100
C      -2.940900   -1.640100    1.240900
C       4.225300   -6.378000   -1.874000
H       3.177500   -5.596300   -0.176600
H       2.346800   -6.924300   -0.961200
H       4.817500   -7.040400   -1.232400
H       4.065500   -6.898700   -2.820100
H       4.840600   -5.496500   -2.082000
C       4.142100   -1.053300   -2.071300
H       2.211600   -0.349600   -1.439600
H       2.967200   -1.476000   -0.330100
H       4.624500   -0.175900   -1.625600
H       4.824200   -1.897700   -1.932700
H       4.059400   -0.869800   -3.144800
C      -1.325700   -6.157300    4.371400
H       0.046200   -6.301200    2.715500
H      -0.074300   -4.704100    3.404000
H      -0.580800   -6.229000    5.171900
H      -2.144700   -5.533000    4.744900
H      -1.719900   -7.163800    4.209200
C      -2.013800   -1.397600    4.224500
H      -0.442500   -2.671300    3.489400
H      -0.537800   -1.123100    2.690300
H      -1.369400   -1.047600    5.038600
H      -2.626600   -0.547700    3.909300
H      -2.682300   -2.157700    4.643300
C       1.836000   -6.181900   -4.223600
H       0.391200   -4.871300   -3.325500
H       0.516800   -6.421800   -2.536800
H       1.102500   -6.414600   -5.003800
H       2.377500   -7.106400   -4.006500
H       2.548900   -5.468200   -4.650400
C      -3.606100   -6.865300    2.007400
H      -1.646800   -7.169000    1.154100
H      -2.653300   -6.034400    0.277600
H      -4.077000   -7.646300    1.399800
H      -4.352600   -6.077900    2.154900
H      -3.388900   -7.300300    2.985000
C      -4.371100   -1.655700    1.813100
H      -3.007000   -1.855300    0.167200
H      -2.570300   -0.613700    1.319100
H      -4.953500   -0.848700    1.354400
H      -4.396900   -1.503900    2.895000
H      -4.897200   -2.590200    1.598000
C       1.703900   -1.372400   -4.363900
H       0.293500   -1.209900   -2.749900
H       0.377600   -2.804600   -3.461200
H       0.975200   -1.201200   -5.164200
H       2.474200   -2.041400   -4.763500
H       2.174700   -0.409200   -4.145900
H       0.898400    0.001700    0.604900
H      -0.898400   -0.001700    0.604900
