57
fac-1, E=-3140.40202724, H=-3139.935219, G=-3140.034284
6       -0.000008000      0.887658000      2.330372000
6       -1.319942000     -1.406081000      2.549080000
6        1.319928000     -1.406098000      2.549076000
6        0.000013000     -0.336008000     -1.491596000
1        0.000020000      0.324967000     -2.354760000
6       -2.028152000      1.480025000     -0.356402000
6       -2.775863000      1.929336000      0.731505000
1       -2.903505000      1.289652000      1.598049000
6       -3.351769000      3.188534000      0.718438000
1       -3.931431000      3.523915000      1.569367000
6       -3.174527000      4.021213000     -0.378429000
1       -3.615627000      5.010248000     -0.385611000
6       -2.427516000      3.585296000     -1.461775000
1       -2.284654000      4.231011000     -2.319359000
6       -1.862022000      2.317514000     -1.454386000
1       -1.296633000      1.990653000     -2.317080000
6       -2.711021000     -1.256044000     -0.824916000
6       -3.707076000     -0.764509000     -1.667254000
1       -3.705305000      0.275960000     -1.966348000
6       -4.714021000     -1.600120000     -2.125104000
1       -5.482534000     -1.205580000     -2.778268000
6       -4.739225000     -2.934571000     -1.745100000
1       -5.528961000     -3.585336000     -2.099986000
6       -3.753663000     -3.430510000     -0.904525000
1       -3.770527000     -4.469372000     -0.599137000
6       -2.745864000     -2.595722000     -0.445302000
1       -1.980409000     -2.987008000      0.213002000
6        2.028135000      1.480049000     -0.356418000
6        1.862022000      2.317487000     -1.454445000
1        1.296654000      1.990578000     -2.317135000
6        2.427499000      3.585275000     -1.461876000
1        2.284650000      4.230952000     -2.319491000
6        3.174483000      4.021247000     -0.378532000
1        3.615573000      5.010287000     -0.385747000
6        3.351712000      3.188618000      0.718374000
1        3.931354000      3.524042000      1.569300000
6        2.775818000      1.929414000      0.731485000
1        2.903453000      1.289767000      1.598056000
6        2.711054000     -1.256019000     -0.824869000
6        2.745815000     -2.595729000     -0.445353000
1        1.980283000     -2.987038000      0.212848000
6        3.753633000     -3.430515000     -0.904537000
1        3.770430000     -4.469401000     -0.599227000
6        4.739298000     -2.934543000     -1.744972000
1        5.529049000     -3.585307000     -2.099827000
6        4.714178000     -1.600063000     -2.124876000
1        5.482771000     -1.205497000     -2.777929000
6        3.707211000     -0.764453000     -1.667066000
1        3.705506000      0.276038000     -1.966082000
1        0.000017000     -1.368623000     -1.843471000
15      -1.339443000     -0.200617000     -0.241472000
15       1.339454000     -0.200601000     -0.241460000
25      -0.000003000     -0.728830000      1.536098000
8       -0.000116000      1.903885000      2.864138000
8       -2.164951000     -1.856403000      3.179875000
8        2.164939000     -1.856490000      3.179819000
1        0.000003000     -2.117918000      0.756116000

57
mer-1, E=-3140.39561970, H=-3139.929177, G=-3140.027620
6       -0.312286000      1.270085000      2.256324000
6       -0.126742000     -2.219086000      1.567369000
6        1.315224000     -0.573283000      2.905355000
6       -0.097234000     -0.245142000     -1.384974000
1       -0.129488000      0.481836000     -2.194606000
6       -2.232572000      1.482085000     -0.353762000
6       -3.593063000      1.624823000     -0.092776000
1       -4.186564000      0.765611000      0.194325000
6       -4.202810000      2.865895000     -0.201517000
1       -5.262106000      2.960994000      0.002762000
6       -3.460846000      3.977672000     -0.570974000
1       -3.938118000      4.945906000     -0.657570000
6       -2.103485000      3.844371000     -0.826270000
1       -1.514855000      4.707762000     -1.110655000
6       -1.491302000      2.606005000     -0.714124000
1       -0.427622000      2.529760000     -0.904837000
6       -2.700435000     -1.324819000     -0.553672000
6       -3.086482000     -1.498522000     -1.881965000
1       -2.608092000     -0.924231000     -2.667215000
6       -4.082802000     -2.404440000     -2.204742000
1       -4.374781000     -2.538849000     -3.238899000
6       -4.708000000     -3.136546000     -1.202560000
1       -5.487889000     -3.843903000     -1.456394000
6       -4.332383000     -2.963191000      0.120447000
1       -4.817079000     -3.532555000      0.903603000
6       -3.327926000     -2.061400000      0.444649000
1       -3.030383000     -1.929564000      1.478120000
6        2.107138000      1.472726000     -0.503199000
6        2.340401000      1.926925000     -1.800328000
1        2.029360000      1.332969000     -2.651764000
6        2.967848000      3.143209000     -2.013912000
1        3.138631000      3.490352000     -3.025499000
6        3.376492000      3.914880000     -0.933314000
1        3.866168000      4.866172000     -1.101436000
6        3.156562000      3.465468000      0.359421000
1        3.473326000      4.062770000      1.205312000
6        2.520676000      2.250297000      0.573138000
1        2.343139000      1.906786000      1.585304000
6        2.533355000     -1.333143000     -0.728584000
6        3.287330000     -2.016639000      0.219664000
1        3.111754000     -1.849645000      1.274926000
6        4.262900000     -2.920421000     -0.177106000
1        4.843590000     -3.446685000      0.570233000
6        4.485742000     -3.153743000     -1.525496000
1        5.243118000     -3.862874000     -1.835994000
6        3.731529000     -2.481434000     -2.478308000
1        3.898417000     -2.665166000     -3.532516000
6        2.761906000     -1.574551000     -2.082242000
1        2.178245000     -1.057129000     -2.834604000
1       -0.116906000     -1.253541000     -1.800959000
15      -1.411191000     -0.127634000     -0.104472000
15       1.286752000     -0.123770000     -0.170904000
25       0.012692000     -0.419485000      1.686607000
8       -0.574965000      2.292514000      2.699804000
8       -0.248211000     -3.358407000      1.570322000
8        2.140990000     -0.666396000      3.698756000
1       -1.157505000     -0.658778000      2.713513000
91
fac,syn-1*BAr3, E=-5349.00081727, H=-5348.345296, G=-5348.506313
6        2.804891000     -0.190735000      2.122427000
6        0.603513000      0.899142000      2.582642000
6        0.912904000     -1.682609000      2.236711000
6        2.565442000      0.023247000     -1.585146000
1        3.530133000      0.093188000     -2.082847000
6        3.718468000      2.141474000      0.088227000
6        3.868282000      2.642370000      1.377107000
1        3.072694000      2.521852000      2.102651000
6        5.027984000      3.311678000      1.740012000
1        5.132695000      3.697235000      2.746200000
6        6.047601000      3.480546000      0.816843000
1        6.956267000      3.996790000      1.100413000
6        5.900573000      2.993059000     -0.475393000
1        6.691062000      3.131183000     -1.202294000
6        4.738624000      2.334914000     -0.841003000
1        4.629971000      1.980409000     -1.858720000
6        1.374075000      2.710120000     -1.349174000
6        0.685494000      2.486816000     -2.538308000
1        0.557443000      1.490324000     -2.931483000
6        0.150779000      3.548905000     -3.251779000
1       -0.380645000      3.355483000     -4.175232000
6        0.297994000      4.847040000     -2.789174000
1       -0.117839000      5.675325000     -3.348919000
6        0.972474000      5.077404000     -1.599674000
1        1.084243000      6.086142000     -1.223158000
6        1.501547000      4.017973000     -0.881564000
1        2.026058000      4.222174000      0.043020000
6        3.927768000     -2.074523000     -0.029313000
6        5.110101000     -1.368246000     -0.221346000
1        5.108966000     -0.397547000     -0.698409000
6        6.317274000     -1.895810000      0.215618000
1        7.231380000     -1.336603000      0.059988000
6        6.352185000     -3.127185000      0.849901000
1        7.294707000     -3.535332000      1.192793000
6        5.174026000     -3.834978000      1.048087000
1        5.193218000     -4.797368000      1.543810000
6        3.968526000     -3.312531000      0.612168000
1        3.056190000     -3.875261000      0.772014000
6        1.538269000     -2.761996000     -1.393938000
6        0.528470000     -3.508494000     -0.799076000
1        0.142271000     -3.225984000      0.170327000
6       -0.000641000     -4.612827000     -1.451890000
1       -0.788925000     -5.187184000     -0.982057000
6        0.471080000     -4.964870000     -2.705980000
1        0.052597000     -5.820670000     -3.220868000
6        1.475024000     -4.215827000     -3.308652000
1        1.838479000     -4.488204000     -4.291484000
6        2.012529000     -3.120966000     -2.654637000
1        2.804326000     -2.548188000     -3.123739000
1        1.796244000     -0.028614000     -2.352915000
15       2.145742000      1.358050000     -0.385851000
15       2.295405000     -1.402874000     -0.468974000
25       1.246170000     -0.192578000      1.246368000
8        3.754838000     -0.234492000      2.753549000
8        0.303495000      1.491057000      3.505029000
8        0.880983000     -2.595965000      2.916879000
1       -0.539675000     -0.062172000      0.375517000
5       -1.821081000      0.009927000      0.206710000
6       -2.189388000     -1.171286000     -0.867686000
6       -1.472629000     -1.274087000     -2.047042000
6       -3.252605000     -2.058041000     -0.781692000
6       -1.749416000     -2.165991000     -3.063122000
6       -3.552603000     -2.994055000     -1.757444000
6       -2.795949000     -3.051479000     -2.910498000
9       -0.453082000     -0.431754000     -2.271822000
9       -4.096466000     -2.029001000      0.259214000
9       -1.020423000     -2.180863000     -4.177506000
9       -4.582246000     -3.825834000     -1.603732000
9       -3.072574000     -3.940736000     -3.858074000
6       -2.457466000     -0.233179000      1.699687000
6       -3.178750000      0.674525000      2.461505000
6       -2.255859000     -1.453079000      2.334892000
6       -3.615548000      0.421219000      3.754312000
6       -2.668056000     -1.751166000      3.617254000
6       -3.353297000     -0.795819000      4.344029000
9       -3.523795000      1.877587000      1.983994000
9       -1.648815000     -2.450563000      1.673541000
9       -4.293202000      1.348713000      4.428577000
9       -2.430005000     -2.947509000      4.150772000
9       -3.765486000     -1.054154000      5.579719000
6       -2.152739000      1.490323000     -0.431923000
6       -1.636841000      2.657649000      0.116021000
6       -3.017495000      1.720207000     -1.495856000
6       -1.942323000      3.933027000     -0.313638000
6       -3.320586000      2.979914000     -1.990121000
6       -2.783536000      4.099418000     -1.394589000
9       -0.833520000      2.595157000      1.183904000
9       -3.659448000      0.718305000     -2.113782000
9       -1.454755000      4.999543000      0.317223000
9       -4.144192000      3.115566000     -3.029537000
9       -3.072376000      5.314240000     -1.846420000
91
fac,anti-1*BAr3, E=-5348.99837413, H=-5348.342883, G=-5348.507638
6       -2.839511000     -0.361131000     -2.257315000
6       -0.523986000      0.571865000     -2.575337000
6       -0.993949000     -1.921279000     -1.831393000
6       -3.814252000      0.399904000      0.605873000
1       -4.612729000      0.323390000     -0.133932000
6       -3.497210000      2.755494000     -1.086799000
6       -3.057360000      3.133182000     -2.349166000
1       -2.156825000      2.702578000     -2.765735000
6       -3.767793000      4.072730000     -3.084255000
1       -3.416739000      4.364018000     -4.066090000
6       -4.922694000      4.631923000     -2.561767000
1       -5.478920000      5.362329000     -3.136056000
6       -5.367909000      4.257210000     -1.299622000
1       -6.269249000      4.694272000     -0.888434000
6       -4.656610000      3.326992000     -0.562540000
1       -5.003624000      3.047242000      0.425485000
6       -1.958661000      2.560677000      1.289380000
6       -2.078460000      2.156249000      2.615527000
1       -2.547892000      1.216783000      2.873152000
6       -1.589476000      2.956059000      3.637859000
1       -1.685773000      2.626472000      4.664715000
6       -0.978321000      4.164859000      3.346599000
1       -0.593064000      4.785685000      4.145789000
6       -0.862486000      4.577636000      2.026237000
1       -0.389835000      5.522715000      1.789873000
6       -1.350875000      3.782827000      1.003870000
1       -1.259380000      4.121752000     -0.020127000
6       -3.806103000     -2.556607000      0.223156000
6       -5.178962000     -2.489076000      0.018245000
1       -5.701411000     -1.541987000      0.055627000
6       -5.901117000     -3.648482000     -0.232083000
1       -6.970707000     -3.588821000     -0.389654000
6       -5.257903000     -4.875057000     -0.277618000
1       -5.823935000     -5.777115000     -0.473941000
6       -3.886077000     -4.946870000     -0.071965000
1       -3.378409000     -5.902487000     -0.106508000
6       -3.162617000     -3.793751000      0.176155000
1       -2.091959000     -3.858543000      0.337387000
6       -2.172346000     -1.357942000      2.226227000
6       -0.815565000     -1.299237000      2.503480000
1       -0.112082000     -1.120679000      1.703663000
6       -0.361553000     -1.470180000      3.804261000
1        0.700231000     -1.432080000      4.011606000
6       -1.267196000     -1.687076000      4.829034000
1       -0.915124000     -1.815537000      5.845093000
6       -2.629865000     -1.745890000      4.555330000
1       -3.337728000     -1.919384000      5.356047000
6       -3.082817000     -1.588210000      3.258065000
1       -4.144945000     -1.642024000      3.048007000
1       -4.249994000      0.653810000      1.570009000
15      -2.560975000      1.551026000     -0.101458000
15      -2.768087000     -1.102794000      0.535235000
25      -1.413556000     -0.262069000     -1.188760000
8       -3.715613000     -0.444765000     -2.985054000
8       -0.034353000      1.012029000     -3.500090000
8       -0.891316000     -2.946206000     -2.314162000
1        0.545213000     -0.007875000     -0.185932000
5        1.793360000     -0.182859000     -0.244119000
6        2.348028000     -0.227992000      1.306206000
6        1.897500000      0.730021000      2.204506000
6        3.332932000     -1.061788000      1.816912000
6        2.346748000      0.852196000      3.505769000
6        3.810854000     -0.979353000      3.115164000
6        3.314662000     -0.016384000      3.969870000
9        0.970514000      1.612195000      1.817685000
9        3.899803000     -2.011360000      1.061660000
9        1.852428000      1.787994000      4.315021000
9        4.753365000     -1.818402000      3.543657000
9        3.760366000      0.073820000      5.218874000
6        2.021296000     -1.563672000     -1.095071000
6        2.439866000     -1.632528000     -2.416097000
6        1.733914000     -2.802119000     -0.536365000
6        2.606128000     -2.819246000     -3.112878000
6        1.893538000     -4.009646000     -1.185734000
6        2.338699000     -4.021498000     -2.492865000
9        2.710202000     -0.522026000     -3.116162000
9        1.240930000     -2.876081000      0.710327000
9        3.018202000     -2.806493000     -4.379765000
9        1.591873000     -5.155814000     -0.576859000
9        2.485046000     -5.168359000     -3.147205000
6        2.515733000      1.148857000     -0.877742000
6        1.892091000      2.358143000     -1.128198000
6        3.888277000      1.167066000     -1.091880000
6        2.553050000      3.492291000     -1.573266000
6        4.590900000      2.269831000     -1.535542000
6        3.914914000      3.450640000     -1.781650000
9        0.572630000      2.502868000     -0.948976000
9        4.608786000      0.058512000     -0.870312000
9        1.880690000      4.621824000     -1.797011000
9        5.907801000      2.209154000     -1.728871000
9        4.568298000      4.526584000     -2.208298000
91
mer-1*BAr3, E=-5349.00183471, H=-5348.346511, G=-5348.507686
6        1.083391000     -0.149544000      1.723557000
6        1.109137000     -0.831898000     -1.923264000
6        0.869660000     -2.318765000      0.174227000
6        3.499112000      1.168767000     -0.840481000
1        4.284491000      1.792829000     -0.418847000
6        1.930230000      2.931876000      0.850883000
6        1.114644000      4.060029000      0.885676000
1        0.399564000      4.240339000      0.095868000
6        1.213613000      4.966248000      1.929498000
1        0.571953000      5.838338000      1.941028000
6        2.128637000      4.758444000      2.950656000
1        2.205414000      5.467999000      3.765087000
6        2.946065000      3.638269000      2.923368000
1        3.664715000      3.466512000      3.714793000
6        2.846890000      2.729944000      1.881443000
1        3.494758000      1.862143000      1.888560000
6        1.251636000      2.665700000     -1.934088000
6        1.955314000      3.811431000     -2.309746000
1        2.798527000      4.150072000     -1.718855000
6        1.575699000      4.522941000     -3.433339000
1        2.124634000      5.411719000     -3.717961000
6        0.490550000      4.098735000     -4.192417000
1        0.192993000      4.660262000     -5.069257000
6       -0.207550000      2.959410000     -3.828742000
1       -1.052594000      2.625024000     -4.417078000
6        0.173826000      2.242891000     -2.701956000
1       -0.381734000      1.358314000     -2.419705000
6        4.365056000     -0.699408000      1.279229000
6        5.590649000     -0.044079000      1.384895000
1        5.943224000      0.593074000      0.582688000
6        6.371017000     -0.205337000      2.517488000
1        7.318252000      0.313321000      2.595794000
6        5.941161000     -1.032278000      3.547244000
1        6.551921000     -1.156386000      4.432827000
6        4.731721000     -1.700919000      3.439618000
1        4.394300000     -2.350421000      4.237345000
6        3.944649000     -1.534205000      2.309572000
1        3.000939000     -2.060715000      2.237491000
6        4.243872000     -1.613025000     -1.394390000
6        3.952765000     -2.974380000     -1.424652000
1        3.186772000     -3.384812000     -0.779385000
6        4.644605000     -3.819079000     -2.277818000
1        4.407804000     -4.875369000     -2.295521000
6        5.632348000     -3.310069000     -3.108666000
1        6.168929000     -3.969081000     -3.779797000
6        5.930965000     -1.955782000     -3.079105000
1        6.702548000     -1.554616000     -3.724252000
6        5.241700000     -1.109104000     -2.224095000
1        5.490858000     -0.055156000     -2.209315000
1        3.612163000      1.140519000     -1.925082000
15       1.770521000      1.703099000     -0.487083000
15       3.347380000     -0.549349000     -0.220517000
25       1.061284000     -0.531492000     -0.094092000
8        1.088342000      0.111712000      2.828101000
8        1.253989000     -1.054067000     -3.028872000
8        0.784345000     -3.447568000      0.308973000
5       -2.094796000     -0.458228000      0.173504000
1       -0.805409000     -0.352302000      0.045840000
6       -2.655511000      0.820127000     -0.672058000
6       -2.460149000     -1.912217000     -0.477633000
6       -2.413828000     -0.336272000      1.777491000
6       -2.144729000      2.082004000     -0.409202000
6       -3.632082000      0.795547000     -1.654598000
6       -2.521884000      3.229233000     -1.076867000
9       -1.232825000      2.230626000      0.561419000
6       -4.033316000      1.917921000     -2.361943000
9       -4.271597000     -0.339050000     -1.969185000
6       -3.470601000      3.144748000     -2.077011000
9       -1.974668000      4.407734000     -0.782722000
9       -4.965704000      1.823872000     -3.308751000
9       -3.837241000      4.229430000     -2.750754000
6       -3.118037000     -2.958210000      0.152403000
6       -2.077441000     -2.196388000     -1.782291000
6       -3.328058000     -4.198050000     -0.432868000
9       -3.619534000     -2.827420000      1.387769000
6       -2.262266000     -3.413432000     -2.405880000
9       -1.517648000     -1.235091000     -2.529713000
6       -2.890389000     -4.434428000     -1.718335000
9       -3.956385000     -5.162114000      0.238002000
9       -1.859806000     -3.606797000     -3.660620000
9       -3.083876000     -5.615876000     -2.293251000
6       -1.770706000     -1.145346000      2.704622000
6       -3.328383000      0.539921000      2.347954000
6       -1.950960000     -1.071998000      4.071398000
9       -0.927346000     -2.099201000      2.284637000
6       -3.544989000      0.649354000      3.712874000
9       -4.094885000      1.340787000      1.594886000
6       -2.846310000     -0.155898000      4.586810000
9       -1.279688000     -1.879569000      4.890744000
9       -4.432136000      1.523108000      4.186443000
9       -3.040593000     -0.062727000      5.897111000
56
fac,anti-2+, E=-3139.65316133, H=-3139.193328, G=-3139.289176
6        0.153545000     -2.470565000      1.009642000
6        1.338777000     -1.039173000      2.770802000
6       -1.353370000     -1.210898000      2.700132000
6        0.003112000     -0.274262000     -1.503202000
1       -0.011138000      0.389040000     -2.365901000
6       -1.841922000      1.569156000     -0.117973000
6       -2.634675000      1.900022000      0.981945000
1       -2.949960000      1.128666000      1.676324000
6       -3.027648000      3.211634000      1.187825000
1       -3.645336000      3.460871000      2.041255000
6       -2.621424000      4.203611000      0.305233000
1       -2.920479000      5.230934000      0.471363000
6       -1.832476000      3.879564000     -0.788276000
1       -1.513524000      4.651128000     -1.477456000
6       -1.445120000      2.565519000     -1.003526000
1       -0.824578000      2.330868000     -1.857678000
6       -2.785556000     -1.048802000     -0.924825000
6       -3.459426000     -0.545925000     -2.037686000
1       -3.148348000      0.389685000     -2.487400000
6       -4.533457000     -1.239128000     -2.567527000
1       -5.053525000     -0.846458000     -3.432090000
6       -4.943943000     -2.433789000     -1.988502000
1       -5.785526000     -2.973531000     -2.404385000
6       -4.281225000     -2.932968000     -0.878406000
1       -4.603010000     -3.861058000     -0.423440000
6       -3.201968000     -2.242230000     -0.345121000
1       -2.691285000     -2.639911000      0.522799000
6        1.796544000      1.658699000     -0.240702000
6        2.138269000      2.332020000     -1.411834000
1        2.171528000      1.802052000     -2.356740000
6        2.427612000      3.684528000     -1.371170000
1        2.687669000      4.208239000     -2.282385000
6        2.381417000      4.370415000     -0.162856000
1        2.603469000      5.429902000     -0.135450000
6        2.056526000      3.701325000      1.006451000
1        2.026209000      4.233261000      1.948776000
6        1.765453000      2.345047000      0.968393000
1        1.513876000      1.822836000      1.885207000
6        2.795551000     -0.995741000     -0.845474000
6        3.824885000     -1.243116000      0.060828000
1        3.740232000     -0.913118000      1.089300000
6        4.966505000     -1.909721000     -0.350887000
1        5.763148000     -2.099262000      0.357124000
6        5.084726000     -2.336672000     -1.666758000
1        5.975903000     -2.862216000     -1.986225000
6        4.061786000     -2.093372000     -2.570840000
1        4.152267000     -2.425087000     -3.597432000
6        2.917741000     -1.422395000     -2.163961000
1        2.127009000     -1.235776000     -2.879647000
1        0.007801000     -1.312981000     -1.844480000
15      -1.349489000     -0.166349000     -0.271124000
15       1.342024000     -0.092891000     -0.262717000
25       0.002203000     -0.768514000      1.536690000
8        0.272791000     -3.552087000      0.667685000
8        2.154557000     -1.251526000      3.532467000
8       -2.185717000     -1.534302000      3.402169000
56
fac,syn-2+, E=-3139.64781999, H=-3139.188120, G=-3139.283818
6       -0.000256000      1.108619000      2.061260000
6       -1.358071000     -0.923447000      2.801205000
6        1.357526000     -0.923098000      2.801548000
6        0.000034000     -0.409827000     -1.492654000
1        0.000159000      0.186499000     -2.402636000
6       -2.092843000      1.427938000     -0.466556000
6       -2.896954000      1.887340000      0.575910000
1       -3.044590000      1.274060000      1.458021000
6       -3.507565000      3.126463000      0.490477000
1       -4.130916000      3.476611000      1.303295000
6       -3.311558000      3.919830000     -0.632158000
1       -3.782941000      4.892503000     -0.696047000
6       -2.510723000      3.468638000     -1.669880000
1       -2.356201000      4.084916000     -2.546512000
6       -1.904702000      2.223004000     -1.591741000
1       -1.291941000      1.882372000     -2.415560000
6       -2.668114000     -1.389081000     -0.766655000
6       -3.553881000     -1.111001000     -1.805801000
1       -3.508816000     -0.160276000     -2.323164000
6       -4.502517000     -2.049939000     -2.175280000
1       -5.190910000     -1.829743000     -2.981418000
6       -4.573055000     -3.268252000     -1.511775000
1       -5.318452000     -3.998294000     -1.801386000
6       -3.695297000     -3.548255000     -0.475432000
1       -3.753512000     -4.494349000      0.047631000
6       -2.745384000     -2.609364000     -0.101367000
1       -2.067448000     -2.828367000      0.716259000
6        2.093115000      1.427687000     -0.466780000
6        1.906118000      2.221899000     -1.592775000
1        1.293916000      1.880740000     -2.416802000
6        2.512536000      3.467298000     -1.671407000
1        2.358925000      4.082924000     -2.548658000
6        3.312652000      3.919088000     -0.633379000
1        3.784364000      4.891576000     -0.697667000
6        3.507512000      3.126581000      0.490054000
1        4.130295000      3.477207000      1.303100000
6        2.896492000      1.887682000      0.575974000
1        3.043248000      1.275044000      1.458676000
6        2.667891000     -1.389506000     -0.766059000
6        2.744674000     -2.609766000     -0.100666000
1        2.066450000     -2.828588000      0.716767000
6        3.694477000     -3.548915000     -0.474363000
1        3.752281000     -4.494986000      0.048788000
6        4.572640000     -3.269202000     -1.510439000
1        5.317953000     -3.999447000     -1.799753000
6        4.502600000     -2.050918000     -2.174045000
1        5.191314000     -1.830936000     -2.979967000
6        3.554061000     -1.111734000     -1.804941000
1        3.509418000     -0.161032000     -2.322380000
1        0.000007000     -1.463590000     -1.783296000
15      -1.371827000     -0.219284000     -0.286729000
15       1.371756000     -0.219325000     -0.286545000
25      -0.000149000     -0.619891000      1.592750000
8       -0.000153000      2.202672000      2.379659000
8       -2.195187000     -1.053949000      3.558018000
8        2.194558000     -1.053348000      3.558502000
56
mer-2+, E=-3139.64271004, H=-3139.182916, G=-3139.279190
6        0.019062000      1.477282000      2.075287000
6        0.060382000     -2.200897000      1.453306000
6        1.405262000     -0.532074000      2.922538000
6       -0.215566000     -0.201449000     -1.296755000
1       -0.279602000      0.536034000     -2.094133000
6       -2.370751000      1.509404000     -0.256805000
6       -3.736898000      1.623835000     -0.010473000
1       -4.317501000      0.754500000      0.272260000
6       -4.367005000      2.852486000     -0.138001000
1       -5.430422000      2.930149000      0.050369000
6       -3.640517000      3.974080000     -0.509362000
1       -4.135408000      4.931662000     -0.612027000
6       -2.278345000      3.866337000     -0.750472000
1       -1.704637000      4.737912000     -1.039389000
6       -1.644401000      2.641151000     -0.621392000
1       -0.578624000      2.577182000     -0.808082000
6       -2.774825000     -1.330143000     -0.392533000
6       -3.262773000     -1.472851000     -1.690898000
1       -2.888616000     -0.839073000     -2.486842000
6       -4.228119000     -2.425782000     -1.965341000
1       -4.602395000     -2.538178000     -2.974986000
6       -4.716874000     -3.234777000     -0.946235000
1       -5.473219000     -3.978533000     -1.163772000
6       -4.238452000     -3.092521000      0.346701000
1       -4.618052000     -3.722440000      1.141065000
6       -3.265166000     -2.142623000      0.623633000
1       -2.888608000     -2.037527000      1.634745000
6        2.111678000      1.449386000     -0.537124000
6        2.112348000      2.015164000     -1.810036000
1        1.556474000      1.555761000     -2.617703000
6        2.828835000      3.175558000     -2.054855000
1        2.819369000      3.613197000     -3.045107000
6        3.557863000      3.772168000     -1.035372000
1        4.116259000      4.679552000     -1.228931000
6        3.572433000      3.204806000      0.230030000
1        4.142755000      3.664788000      1.027009000
6        2.850767000      2.047727000      0.479779000
1        2.869256000      1.612422000      1.472195000
6        2.417421000     -1.370842000     -0.753675000
6        3.229518000     -2.022227000      0.169148000
1        3.143443000     -1.806846000      1.226204000
6        4.161402000     -2.956716000     -0.257487000
1        4.788171000     -3.459476000      0.468152000
6        4.283808000     -3.247839000     -1.607378000
1        5.007391000     -3.981314000     -1.940276000
6        3.477014000     -2.599700000     -2.533131000
1        3.570494000     -2.824930000     -3.588057000
6        2.549430000     -1.662192000     -2.110045000
1        1.929556000     -1.158887000     -2.842325000
1       -0.266636000     -1.200901000     -1.731029000
15      -1.525944000     -0.080530000     -0.011484000
15       1.243756000     -0.106195000     -0.184575000
25       0.031075000     -0.358479000      1.738266000
8        0.027399000      2.583221000      2.320816000
8        0.126019000     -3.321029000      1.290223000
8        2.260494000     -0.635031000      3.667282000
61
fac,anti-3+, E=-4099.40228461, H=-4098.905619, G=-4099.012687
6        0.198464000      1.584755000     -1.982057000
6        1.357771000     -0.658523000     -2.491258000
6       -1.307607000     -0.407042000     -2.536852000
6        0.131051000      1.339028000      1.416118000
1        0.219713000      2.407796000      1.208156000
6        2.126752000     -0.864397000      1.429274000
6        3.267650000     -1.493054000      0.929019000
1        3.738851000     -1.128321000      0.023021000
6        3.806718000     -2.583323000      1.587982000
1        4.694982000     -3.062031000      1.195658000
6        3.207692000     -3.061360000      2.746714000
1        3.629666000     -3.916077000      3.260330000
6        2.069917000     -2.445126000      3.242461000
1        1.598371000     -2.816725000      4.143457000
6        1.527480000     -1.348521000      2.586179000
1        0.632242000     -0.886676000      2.980158000
6        2.819031000      1.674606000      0.307995000
6        3.459721000      1.890035000     -0.906292000
1        3.136609000      1.371146000     -1.799178000
6        4.524615000      2.777168000     -0.983492000
1        5.020009000      2.939632000     -1.932207000
6        4.946012000      3.454891000      0.149006000
1        5.773093000      4.151055000      0.086963000
6        4.308243000      3.242966000      1.365402000
1        4.637235000      3.771279000      2.251300000
6        3.251262000      2.354063000      1.447158000
1        2.762918000      2.187958000      2.400588000
6       -2.447661000      2.096090000      0.259337000
6       -2.788522000      2.851520000      1.381195000
1       -2.346386000      2.628480000      2.345592000
6       -3.697070000      3.889264000      1.269651000
1       -3.956282000      4.474176000      2.143120000
6       -4.277449000      4.175952000      0.040000000
1       -4.990289000      4.986610000     -0.045235000
6       -3.944140000      3.426324000     -1.076528000
1       -4.393333000      3.648049000     -2.036243000
6       -3.028692000      2.388401000     -0.968786000
1       -2.772797000      1.814572000     -1.849944000
6       -2.213995000     -0.493440000      1.422481000
6       -3.090048000     -1.332283000      0.735566000
1       -3.168190000     -1.266517000     -0.344438000
6       -3.860696000     -2.253653000      1.423421000
1       -4.538658000     -2.901057000      0.881594000
6       -3.758141000     -2.348552000      2.804949000
1       -4.354652000     -3.074040000      3.343658000
6       -2.893050000     -1.512656000      3.493982000
1       -2.814705000     -1.579890000      4.571714000
6       -2.125550000     -0.582761000      2.806888000
1       -1.464860000      0.068669000      3.363797000
1        0.124169000      1.200246000      2.494658000
15       1.446138000      0.501489000      0.449959000
15      -1.287884000      0.711220000      0.432262000
25       0.044147000     -0.084916000     -1.340227000
8        0.307665000      2.634718000     -2.412307000
8        2.166903000     -0.990615000     -3.215375000
8       -2.126419000     -0.545247000     -3.313659000
6       -1.057438000     -3.521961000     -1.370781000
1       -2.044344000     -3.077126000     -1.434751000
1       -1.074008000     -4.462697000     -0.831017000
17      -0.423703000     -3.790537000     -2.990973000
17      -0.010764000     -2.431084000     -0.408442000
61
fac,syn-3+, E=-4099.40194371, H=-4098.905491, G=-4099.013545
6        0.443163000      0.994780000     -2.140212000
6        0.891778000     -1.480357000     -2.424722000
6       -1.583301000     -0.513593000     -2.322906000
6        0.374895000      0.557744000      1.637704000
1        0.688477000      1.422824000      2.217921000
6        2.773502000      1.229421000      0.051289000
6        4.040517000      0.876462000     -0.409266000
1        4.319828000     -0.166071000     -0.504020000
6        4.958559000      1.859502000     -0.741675000
1        5.942643000      1.575698000     -1.092709000
6        4.619824000      3.199744000     -0.620734000
1        5.339338000      3.966621000     -0.878669000
6        3.357757000      3.555132000     -0.169397000
1        3.085735000      4.598840000     -0.075215000
6        2.434977000      2.575388000      0.162751000
1        1.451670000      2.875089000      0.502892000
6        2.505920000     -1.390446000      1.204725000
6        2.922813000     -1.224367000      2.525705000
1        2.675013000     -0.319275000      3.068059000
6        3.656807000     -2.216914000      3.151269000
1        3.974873000     -2.085158000      4.177736000
6        3.984866000     -3.378551000      2.462826000
1        4.558083000     -4.154434000      2.954693000
6        3.578635000     -3.545585000      1.148751000
1        3.832864000     -4.448874000      0.609016000
6        2.838127000     -2.554308000      0.520053000
1        2.526868000     -2.697021000     -0.506665000
6       -1.371680000      2.544625000      0.326219000
6       -1.220420000      3.419240000      1.401041000
1       -0.880903000      3.055930000      2.363590000
6       -1.509471000      4.764545000      1.246655000
1       -1.384011000      5.440443000      2.082999000
6       -1.963707000      5.243921000      0.024768000
1       -2.188953000      6.296448000     -0.093068000
6       -2.131520000      4.375226000     -1.042138000
1       -2.489291000      4.743806000     -1.994990000
6       -1.834178000      3.028615000     -0.893240000
1       -1.968216000      2.357538000     -1.732336000
6       -2.548060000      0.167532000      1.366150000
6       -3.714061000      0.045455000      0.610810000
1       -3.709526000      0.295440000     -0.443777000
6       -4.887639000     -0.392133000      1.201284000
1       -5.787429000     -0.483648000      0.606190000
6       -4.906141000     -0.714670000      2.551544000
1       -5.821749000     -1.062442000      3.013085000
6       -3.751832000     -0.587247000      3.308673000
1       -3.763931000     -0.830090000      4.363701000
6       -2.575322000     -0.143628000      2.721123000
1       -1.688197000     -0.039129000      3.332561000
1        0.175042000     -0.267281000      2.322696000
15       1.560549000     -0.078598000      0.386158000
15      -1.059973000      0.767805000      0.512165000
25      -0.097872000     -0.470666000     -1.252208000
8        0.800297000      1.890461000     -2.746399000
8        1.495969000     -2.062190000     -3.190827000
8       -2.469848000     -0.472119000     -3.034018000
6       -2.282167000     -3.174168000     -0.412054000
1       -2.973896000     -2.338084000     -0.405857000
1       -2.533319000     -3.916722000      0.337176000
17      -2.258622000     -3.925408000     -2.001354000
17      -0.663145000     -2.543374000      0.042139000
61
mer-3+, E=-4099.39833618, H=-4098.901754, G=-4099.008795
6       -0.031593000      0.540391000     -2.155443000
6        0.329215000     -2.157521000      0.384906000
6       -0.897825000     -1.881870000     -1.893337000
6       -0.416000000      0.997720000      1.557821000
1       -0.661064000      2.029504000      1.799168000
6        1.654882000      2.358249000     -0.041984000
6        3.006896000      2.599238000     -0.277917000
1        3.750161000      1.859382000     -0.006427000
6        3.411359000      3.794615000     -0.850656000
1        4.464502000      3.975890000     -1.024787000
6        2.471797000      4.755662000     -1.195294000
1        2.790038000      5.690517000     -1.639323000
6        1.124167000      4.516177000     -0.971069000
1        0.385797000      5.260111000     -1.242128000
6        0.714652000      3.320748000     -0.400946000
1       -0.343817000      3.145763000     -0.248125000
6        2.412372000      0.326264000      1.833216000
6        2.613191000      1.166767000      2.929235000
1        2.018364000      2.065804000      3.041929000
6        3.575519000      0.858233000      3.873686000
1        3.725226000      1.512402000      4.723263000
6        4.349202000     -0.287697000      3.729700000
1        5.102960000     -0.526452000      4.469506000
6        4.156956000     -1.123050000      2.641723000
1        4.757611000     -2.016191000      2.526294000
6        3.188307000     -0.818040000      1.694857000
1        3.049121000     -1.480670000      0.850479000
6       -2.682500000      1.312059000     -0.311172000
6       -3.072897000      2.456328000      0.380408000
1       -2.666321000      2.675408000      1.359585000
6       -3.991358000      3.329610000     -0.180089000
1       -4.283224000      4.220407000      0.361610000
6       -4.535968000      3.061720000     -1.428072000
1       -5.252733000      3.746175000     -1.864096000
6       -4.162111000      1.916581000     -2.115209000
1       -4.586792000      1.700961000     -3.087362000
6       -3.237427000      1.045723000     -1.560120000
1       -2.952384000      0.155475000     -2.107847000
6       -2.613014000     -0.918401000      1.455231000
6       -3.030908000     -2.170420000      1.018208000
1       -2.683115000     -2.566295000      0.072917000
6       -3.896202000     -2.927944000      1.794032000
1       -4.215232000     -3.902405000      1.446560000
6       -4.344801000     -2.439226000      3.011054000
1       -5.017175000     -3.032141000      3.618366000
6       -3.928920000     -1.190177000      3.453737000
1       -4.276350000     -0.807106000      4.404967000
6       -3.068759000     -0.430475000      2.679024000
1       -2.752432000      0.544065000      3.032444000
1       -0.338526000      0.427389000      2.484764000
15       1.138780000      0.746192000      0.614987000
15      -1.533243000      0.102756000      0.409498000
25       0.149745000     -0.796683000     -0.871530000
8       -0.134918000      1.317716000     -2.973568000
8        0.397205000     -3.001119000      1.140179000
8       -1.574629000     -2.546888000     -2.523948000
6        2.204148000     -2.710629000     -3.055406000
1        1.429446000     -2.468048000     -3.774944000
1        3.180542000     -2.804317000     -3.518691000
17       2.329369000     -1.330540000     -1.914188000
17       1.801994000     -4.209711000     -2.226941000
96
fac,anti-3*HBAr3, E=-6308.74332700, H=-6308.04995000, G298=-6308.22720500, G190=-6308.17090100
6        5.082184000     -0.313188000      1.714681000
6        3.364662000      1.385570000      2.650560000
6        3.018578000     -1.263544000      2.874859000
6        3.920159000     -0.362531000     -1.513298000
1        4.996247000     -0.499016000     -1.637342000
6        2.302102000      2.098408000     -1.144036000
6        2.126059000      3.387069000     -0.636630000
1        2.800889000      3.773968000      0.118911000
6        1.096332000      4.184302000     -1.102843000
1        0.969909000      5.184693000     -0.708928000
6        0.230750000      3.701391000     -2.076065000
1       -0.566238000      4.329580000     -2.452456000
6        0.383272000      2.413351000     -2.560733000
1       -0.302306000      2.027759000     -3.303543000
6        1.413224000      1.607769000     -2.093924000
1        1.502579000      0.597670000     -2.473024000
6        5.124305000      2.184929000     -0.737809000
6        5.802891000      2.759414000      0.329931000
1        5.491195000      2.567974000      1.348242000
6        6.891786000      3.588862000      0.098139000
1        7.413935000      4.034956000      0.934981000
6        7.307551000      3.840827000     -1.199105000
1        8.159026000      4.485039000     -1.379571000
6        6.633679000      3.266456000     -2.270370000
1        6.956479000      3.462979000     -3.284984000
6        5.543741000      2.445281000     -2.042553000
1        5.017379000      2.006852000     -2.882697000
6        4.510237000     -2.972081000     -0.346443000
6        5.007887000     -3.409267000     -1.573042000
1        4.724006000     -2.906035000     -2.490235000
6        5.867873000     -4.492828000     -1.628274000
1        6.252631000     -4.825659000     -2.584002000
6        6.231382000     -5.153252000     -0.461516000
1        6.903618000     -6.000988000     -0.506638000
6        5.736742000     -4.724630000      0.760036000
1        6.018716000     -5.234665000      1.672427000
6        4.879134000     -3.635421000      0.818018000
1        4.505488000     -3.306758000      1.778674000
6        1.792656000     -2.341606000     -0.873390000
6        0.951545000     -2.919425000      0.074215000
1        1.197760000     -2.854051000      1.127924000
6       -0.192053000     -3.592055000     -0.322923000
1       -0.843723000     -4.033232000      0.419574000
6       -0.499480000     -3.696117000     -1.671556000
1       -1.395625000     -4.218025000     -1.982888000
6        0.340078000     -3.130918000     -2.620055000
1        0.103921000     -3.214317000     -3.672615000
6        1.482279000     -2.452083000     -2.225129000
1        2.128718000     -2.021403000     -2.979236000
1        3.461404000     -0.360612000     -2.498988000
15       3.678127000      1.125424000     -0.469399000
15       3.331444000     -1.590825000     -0.279246000
25       3.314250000     -0.063972000      1.520821000
8        6.201262000     -0.474138000      1.864093000
8        3.412117000      2.280152000      3.348530000
8        2.898323000     -2.001141000      3.732341000
5       -3.105844000     -0.017435000     -0.067136000
1       -1.952865000     -0.284500000      0.206873000
6       -3.461378000     -0.935265000     -1.372626000
6       -3.989256000     -0.385429000      1.259040000
6       -3.112549000      1.592132000     -0.385245000
6       -2.565261000     -0.971337000     -2.431863000
6       -4.590969000     -1.714189000     -1.558125000
6       -5.097960000      0.317964000      1.702349000
6       -3.637053000     -1.458829000      2.062531000
6       -2.475156000      2.460758000      0.488723000
6       -3.678936000      2.217183000     -1.484909000
6       -2.762828000     -1.695856000     -3.590856000
9       -1.438936000     -0.246456000     -2.372649000
6       -4.821880000     -2.476446000     -2.693083000
9       -5.561815000     -1.754437000     -0.631897000
6       -3.902853000     -2.465705000     -3.721657000
9       -1.871842000     -1.660278000     -4.584225000
9       -5.932184000     -3.206872000     -2.808509000
9       -4.110571000     -3.182234000     -4.823998000
6       -5.788467000      0.014462000      2.863081000
9       -5.582724000      1.344371000      0.986618000
6       -4.295194000     -1.801829000      3.229924000
9       -2.604601000     -2.247720000      1.717800000
6       -5.381816000     -1.053835000      3.638262000
9       -6.846872000      0.734381000      3.236576000
9       -3.895171000     -2.843740000      3.960779000
9       -6.032423000     -1.362910000      4.756854000
6       -2.370664000      3.825065000      0.296823000
9       -1.922044000      1.988103000      1.618607000
6       -3.597036000      3.579476000     -1.724121000
9       -4.376089000      1.516699000     -2.393706000
6       -2.936147000      4.393056000     -0.827251000
9       -1.725761000      4.593951000      1.174758000
9       -4.152053000      4.114095000     -2.813312000
9       -2.833877000      5.701868000     -1.047914000
1       -1.131981000     -0.143787000      2.208293000
6       -0.105869000     -0.316945000      2.507114000
1        0.134215000     -1.372190000      2.560161000
17       0.885549000      0.414409000      1.209056000
17       0.185237000      0.436074000      4.072771000
96
fac,syn-3*HBAr3, E=-6308.74737821, H=-6308.05425800, G298=-6308.23095800, G190=-6308.17485721
5        2.953188000     -0.095900000      0.213128000
1        1.988854000     -0.458474000     -0.426768000
6        2.711183000     -0.717048000      1.706225000
6        4.284139000     -0.646096000     -0.557044000
6        2.926562000      1.545015000      0.171484000
6        1.534776000     -0.398723000      2.369463000
6        3.516028000     -1.613361000      2.388580000
6        5.555668000     -0.146952000     -0.322157000
6        4.223307000     -1.625279000     -1.534257000
6        2.656917000      2.187269000     -1.027921000
6        3.131876000      2.404568000      1.239068000
6        1.168139000     -0.906328000      3.598661000
9        0.666713000      0.455507000      1.802536000
6        3.188906000     -2.156305000      3.622989000
9        4.688377000     -2.020753000      1.878551000
6        2.005714000     -1.801950000      4.236695000
9        0.010465000     -0.556891000      4.166394000
9        4.009375000     -3.019277000      4.223449000
9        1.673305000     -2.313935000      5.418972000
6        6.684972000     -0.559763000     -1.003966000
9        5.743837000      0.775513000      0.633853000
6        5.325748000     -2.072002000     -2.243960000
9        3.055115000     -2.212190000     -1.845479000
6        6.568227000     -1.532591000     -1.979032000
9        7.882313000     -0.041937000     -0.727640000
9        5.200981000     -3.016997000     -3.177464000
9        7.640748000     -1.948388000     -2.647639000
6        2.564105000      3.559225000     -1.172330000
9        2.472485000      1.466690000     -2.147855000
6        3.049257000      3.783390000      1.144375000
9        3.435543000      1.927355000      2.456042000
6        2.760441000      4.368224000     -0.071197000
9        2.275119000      4.107408000     -2.353555000
9        3.236158000      4.552955000      2.218085000
9        2.652723000      5.690870000     -0.176624000
6       -4.876476000      0.003175000     -1.802613000
6       -3.184948000      1.526159000     -2.898494000
6       -3.057945000     -1.103767000     -3.196290000
6       -2.630385000     -0.291448000      1.261892000
1       -3.135734000     -0.466082000      2.209609000
6       -4.784865000      1.692356000      0.881056000
6       -5.206901000      2.993734000      0.614742000
1       -4.538568000      3.697211000      0.132064000
6       -6.481207000      3.399648000      0.974887000
1       -6.798185000      4.414309000      0.769123000
6       -7.345571000      2.510126000      1.598228000
1       -8.341404000      2.828689000      1.879969000
6       -6.932197000      1.212623000      1.858093000
1       -7.602793000      0.513075000      2.340964000
6       -5.657126000      0.801315000      1.499050000
1       -5.359324000     -0.220111000      1.699765000
6       -2.034662000      2.527105000      0.764891000
6       -1.705820000      2.712349000      2.107470000
1       -2.111591000      2.052665000      2.865609000
6       -0.849256000      3.733794000      2.477680000
1       -0.586977000      3.865271000      3.519785000
6       -0.323573000      4.583629000      1.512777000
1        0.350912000      5.379455000      1.803227000
6       -0.654448000      4.409878000      0.178669000
1       -0.242475000      5.068155000     -0.575511000
6       -1.505494000      3.380610000     -0.196954000
1       -1.749319000      3.252416000     -1.243490000
6       -4.266316000     -2.586271000      0.403123000
6       -4.458272000     -2.973100000      1.728511000
1       -3.783789000     -2.631524000      2.504652000
6       -5.514892000     -3.802569000      2.063817000
1       -5.662292000     -4.094109000      3.096071000
6       -6.379375000     -4.262157000      1.078383000
1       -7.206246000     -4.909235000      1.343181000
6       -6.182256000     -3.894869000     -0.243395000
1       -6.850337000     -4.255125000     -1.015301000
6       -5.128721000     -3.057846000     -0.581016000
1       -4.981806000     -2.778131000     -1.616748000
6       -1.438285000     -2.664729000     -0.013793000
6       -1.222912000     -3.510944000     -1.100094000
1       -1.896656000     -3.492860000     -1.949164000
6       -0.145258000     -4.381246000     -1.102996000
1        0.019836000     -5.029613000     -1.954153000
6        0.726399000     -4.412329000     -0.022695000
1        1.577853000     -5.081001000     -0.032295000
6        0.506744000     -3.584548000      1.066769000
1        1.181001000     -3.604259000      1.913923000
6       -0.575424000     -2.717889000      1.074156000
1       -0.739287000     -2.085751000      1.935778000
1       -1.562658000     -0.175446000      1.452929000
15      -3.147571000      1.178125000      0.292348000
15      -2.862231000     -1.538220000     -0.066738000
25      -3.081292000      0.069129000     -1.790891000
8       -6.014873000      0.001972000     -1.854225000
8       -3.295712000      2.404078000     -3.611546000
8       -3.124927000     -1.824036000     -4.074180000
6        0.244135000     -0.688489000     -2.829066000
1       -0.159332000     -1.690205000     -2.730420000
1        1.288063000     -0.637101000     -2.543479000
17       0.047709000     -0.124620000     -4.485275000
17      -0.620271000      0.363881000     -1.665705000
96
mer-3*HBAr3,E=-6308.73979533, H=-6308.04680200, G298=-6308.22726800, G190=-6308.16981033
6        2.108695000     -1.655544000      0.820408000
6        3.344582000      0.374221000     -2.048580000
6        3.322405000     -2.144622000     -1.383784000
6        4.036855000      1.610869000      1.014242000
1        4.303038000      1.997897000      1.995259000
6        1.443352000      1.023540000      2.279046000
6        0.054931000      0.897726000      2.276652000
1       -0.507620000      1.027841000      1.359233000
6       -0.619673000      0.597256000      3.446363000
1       -1.697077000      0.494303000      3.427708000
6        0.086359000      0.414684000      4.628187000
1       -0.442050000      0.174912000      5.542474000
6        1.467251000      0.533718000      4.634715000
1        2.022735000      0.387164000      5.552604000
6        2.147112000      0.836415000      3.463114000
1        3.225720000      0.913924000      3.485631000
6        1.563302000      2.867938000      0.087911000
6        1.367844000      3.926674000      0.974933000
1        1.569899000      3.797384000      2.031457000
6        0.908602000      5.146048000      0.508665000
1        0.753363000      5.962828000      1.201980000
6        0.642953000      5.318772000     -0.843767000
1        0.277819000      6.271534000     -1.205447000
6        0.828473000      4.267870000     -1.727559000
1        0.606011000      4.393336000     -2.779301000
6        1.282357000      3.042535000     -1.262431000
1        1.405113000      2.226843000     -1.962269000
6        5.165020000     -0.952574000      1.985003000
6        5.673799000     -0.304478000      3.107882000
1        5.732822000      0.775977000      3.143032000
6        6.110673000     -1.039999000      4.197816000
1        6.496928000     -0.528459000      5.070417000
6        6.055578000     -2.426566000      4.170339000
1        6.394936000     -2.999188000      5.024418000
6        5.566079000     -3.077905000      3.048340000
1        5.524342000     -4.159300000      3.019705000
6        5.121642000     -2.343790000      1.959877000
1        4.741804000     -2.863518000      1.088505000
6        6.210248000      0.240134000     -0.373976000
6        6.591653000     -0.612240000     -1.404936000
1        5.942494000     -1.420629000     -1.716224000
6        7.806642000     -0.429886000     -2.048198000
1        8.094352000     -1.095800000     -2.851838000
6        8.644646000      0.606884000     -1.666886000
1        9.590606000      0.753220000     -2.173222000
6        8.269164000      1.460403000     -0.638285000
1        8.920617000      2.271796000     -0.338891000
6        7.058120000      1.277418000      0.008741000
1        6.777446000      1.947100000      0.813159000
1        4.364972000      2.324780000      0.255602000
15       2.260230000      1.307798000      0.688162000
15       4.643474000     -0.042960000      0.502270000
25       2.712750000     -0.617078000     -0.607583000
8        1.769222000     -2.317756000      1.673492000
8        3.768217000      0.937520000     -2.938243000
8        3.717984000     -3.114395000     -1.833334000
5       -3.224017000     -0.187062000      0.311920000
1       -2.447569000     -0.202097000      1.235302000
6       -4.724654000     -0.172375000      0.978507000
6       -2.890599000      1.182691000     -0.520983000
6       -3.041039000     -1.597340000     -0.497122000
6       -4.964863000     -0.940291000      2.109520000
6       -5.826423000      0.534423000      0.523927000
6       -2.585980000      1.316709000     -1.865315000
6       -2.898267000      2.385832000      0.175974000
6       -2.064465000     -2.519500000     -0.156396000
6       -3.887368000     -2.008128000     -1.515855000
6       -6.186204000     -1.006165000      2.754879000
9       -3.978407000     -1.681464000      2.637871000
6       -7.067336000      0.502337000      1.139071000
9       -5.742873000      1.307633000     -0.569691000
6       -7.250751000     -0.274230000      2.265204000
9       -6.348956000     -1.763580000      3.841043000
9       -8.088420000      1.209358000      0.652113000
9       -8.436179000     -0.320532000      2.868461000
6       -2.354215000      2.533727000     -2.487239000
9       -2.509508000      0.243502000     -2.671093000
6       -2.680926000      3.622480000     -0.400585000
9       -3.162176000      2.389810000      1.492343000
6       -2.421126000      3.700049000     -1.755299000
9       -2.070532000      2.588200000     -3.789904000
9       -2.731411000      4.738112000      0.327660000
9       -2.234146000      4.879231000     -2.342300000
6       -1.911286000     -3.743586000     -0.788706000
9       -1.189183000     -2.263497000      0.824749000
6       -3.774131000     -3.218277000     -2.174910000
9       -4.880344000     -1.204203000     -1.919588000
6       -2.770647000     -4.096229000     -1.809144000
9       -0.932769000     -4.578399000     -0.430879000
9       -4.614552000     -3.548136000     -3.156014000
9       -2.634848000     -5.263384000     -2.432805000
1       -0.873574000     -1.876427000     -2.976499000
6        0.186397000     -1.892109000     -2.745552000
1        0.498677000     -2.825453000     -2.290268000
17       1.112102000     -1.622494000     -4.219872000
17       0.449466000     -0.588696000     -1.547474000
