68
Be-CDP; E = -2125.031177
P       -1.444950000      0.625542000      0.196501000
C        0.000000000     -0.000000000      0.743028000
C       -2.340605000      0.967836000      1.738831000
C       -2.410020000     -0.521812000     -0.837647000
C       -1.320161000      2.149352000     -0.797008000
P        1.444950000     -0.625542000      0.196501000
C        2.340605000     -0.967836000      1.738831000
C        2.410020000      0.521812000     -0.837647000
C        1.320161000     -2.149352000     -0.797008000
Be       0.000000000     -0.000000000      2.471204000
C        3.630025000     -1.511563000      1.771662000
C        1.589120000     -0.639910000      2.901842000
C        2.243917000     -0.890719000      4.123264000
C        3.537731000     -1.424965000      4.183922000
H        1.730736000     -0.663949000      5.061989000
C        4.234352000     -1.738485000      3.010843000
H        4.009823000     -1.603741000      5.152836000
H        5.239710000     -2.159508000      3.062062000
H        4.161654000     -1.757170000      0.848918000
C       -3.630025000      1.511563000      1.771662000
C       -1.589120000      0.639910000      2.901842000
C       -2.243917000      0.890719000      4.123264000
C       -3.537731000      1.424965000      4.183922000
H       -1.730736000      0.663949000      5.061989000
C       -4.234352000      1.738485000      3.010843000
H       -4.009823000      1.603741000      5.152836000
H       -5.239710000      2.159508000      3.062062000
H       -4.161654000      1.757170000      0.848918000
C       -0.146954000      2.908414000     -0.680667000
C       -2.349878000      2.583800000     -1.645615000
C       -2.201910000      3.766186000     -2.373813000
H       -3.259206000      1.989576000     -1.748695000
C       -1.026018000      4.516067000     -2.261257000
H       -3.002686000      4.100383000     -3.035190000
C       -0.000000000      4.086455000     -1.413822000
H       -0.909622000      5.434891000     -2.837991000
H        0.921682000      4.663300000     -1.328924000
H        0.647049000      2.555004000     -0.021808000
C       -3.335299000     -1.395423000     -0.247355000
C       -2.061877000     -0.690843000     -2.188059000
C       -3.904448000     -2.424954000     -1.001085000
H       -3.595987000     -1.271009000      0.804685000
C       -3.551754000     -2.591098000     -2.344139000
H       -4.624936000     -3.100298000     -0.537315000
C       -2.630357000     -1.721153000     -2.936735000
H       -3.994052000     -3.398460000     -2.929334000
H       -2.348524000     -1.851820000     -3.982321000
H       -1.334982000     -0.018333000     -2.646897000
C        3.335299000      1.395423000     -0.247355000
C        2.061877000      0.690843000     -2.188059000
C        2.630357000      1.721153000     -2.936735000
H        1.334982000      0.018333000     -2.646897000
C        3.551754000      2.591098000     -2.344139000
H        2.348524000      1.851820000     -3.982321000
C        3.904448000      2.424954000     -1.001085000
H        3.994052000      3.398460000     -2.929334000
H        4.624936000      3.100298000     -0.537315000
H        3.595987000      1.271009000      0.804685000
C        0.146954000     -2.908414000     -0.680667000
C       -0.000000000     -4.086455000     -1.413822000
H       -0.647049000     -2.555004000     -0.021808000
C        1.026018000     -4.516067000     -2.261257000
H       -0.921682000     -4.663300000     -1.328924000
C        2.201910000     -3.766186000     -2.373813000
H        0.909622000     -5.434891000     -2.837991000
C        2.349878000     -2.583800000     -1.645615000
H        3.002686000     -4.100383000     -3.035190000
H        3.259206000     -1.989576000     -1.748695000
68
Be-CDP-trip; -2124.938466 au
P       -1.627265000      0.018445000     -0.245825000
C        0.019160000      0.293410000     -0.788931000
C       -2.445654000      1.293617000     -1.249667000
C       -1.901440000      0.347750000      1.485176000
C       -2.101679000     -1.664566000     -0.623009000
P        1.594838000      0.009938000     -0.129751000
C        2.504805000      1.416709000     -0.817289000
C        2.226502000     -1.555032000     -0.713562000
C        1.631326000      0.080371000      1.671064000
Be       0.090291000      1.704774000     -1.841403000
C        3.827888000      1.689514000     -0.440930000
C        1.762933000      2.215492000     -1.734916000
C        2.473358000      3.298136000     -2.293893000
C        3.808460000      3.563794000     -1.968254000
H        1.968173000      3.959002000     -3.003077000
C        4.486928000      2.767834000     -1.036406000
H        4.325641000      4.407612000     -2.430345000
H        5.521609000      2.990627000     -0.771733000
H        4.336010000      1.072256000      0.303370000
C       -3.839774000      1.448322000     -1.205798000
C       -1.594091000      2.096999000     -2.065740000
C       -2.252428000      3.070809000     -2.846532000
C       -3.639932000      3.235648000     -2.822509000
H       -1.661048000      3.724699000     -3.493288000
C       -4.437715000      2.427153000     -1.997371000
H       -4.111815000      3.997836000     -3.446386000
H       -5.520521000      2.560241000     -1.978999000
H       -4.449742000      0.808817000     -0.563170000
C       -1.496682000     -2.296063000     -1.737792000
C       -3.120551000     -2.336526000      0.085573000
C       -3.502012000     -3.619770000     -0.289888000
H       -3.603448000     -1.845448000      0.931338000
C       -2.892062000     -4.249012000     -1.392988000
H       -4.281180000     -4.136564000      0.272019000
C       -1.897747000     -3.578971000     -2.111244000
H       -3.201258000     -5.251690000     -1.689724000
H       -1.423956000     -4.059504000     -2.968567000
H       -0.720827000     -1.775587000     -2.300029000
C       -2.139280000      1.680322000      1.900703000
C       -1.632440000     -0.638746000      2.466802000
C       -2.182170000      1.991565000      3.257427000
H       -2.300788000      2.456507000      1.151884000
C       -1.963489000      1.001015000      4.223872000
H       -2.381857000      3.019433000      3.564567000
C       -1.683394000     -0.315175000      3.814477000
H       -1.988368000      1.251440000      5.284465000
H       -1.480082000     -1.086081000      4.558520000
H       -1.378282000     -1.653411000      2.159924000
C        3.412820000     -1.647098000     -1.468364000
C        1.461195000     -2.721597000     -0.459371000
C        1.915714000     -3.957949000     -0.919207000
H        0.519303000     -2.653033000      0.084243000
C        3.104891000     -4.049434000     -1.647682000
H        1.323907000     -4.852443000     -0.719629000
C        3.848586000     -2.885635000     -1.927209000
H        3.449418000     -5.017581000     -2.012334000
H        4.768523000     -2.951327000     -2.509267000
H        3.981288000     -0.744088000     -1.693034000
C        1.354062000      1.325565000      2.276518000
C        1.380393000      1.440263000      3.665751000
H        1.120357000      2.192615000      1.657303000
C        1.668735000      0.327259000      4.459701000
H        1.163368000      2.402317000      4.130576000
C        1.935097000     -0.911944000      3.859013000
H        1.681267000      0.421170000      5.546108000
C        1.925606000     -1.035210000      2.468868000
H        2.160099000     -1.782708000      4.476191000
H        2.153943000     -1.992870000      1.999972000