65
fac,syn-3H, E=-2680.289977, H=-2679.733675, G=-2679.835598
25       0.002130000     -0.437894000      1.047322000
6        1.238376000      0.174973000      2.192673000
6       -1.229866000      0.171802000      2.198738000
1        0.004315000     -1.721844000      2.019012000
6       -0.001679000      1.100984000      0.108392000
8        1.955888000      0.564054000      3.000489000
8       -1.944325000      0.558694000      3.010311000
8       -0.004777000      2.155664000     -0.353562000
7        1.177727000     -2.803145000     -0.386320000
6        1.369093000     -1.507383000     -0.036388000
6        2.231010000     -3.317482000     -1.113326000
6        3.123101000     -2.319864000     -1.228155000
7        2.584529000     -1.226959000     -0.572968000
1        4.083148000     -2.279287000     -1.711282000
1        2.250320000     -4.331160000     -1.473265000
6        0.001160000     -3.528635000      0.012928000
6        3.265348000      0.027724000     -0.483011000
6        4.185956000      0.217910000      0.546194000
6        3.024303000      0.997219000     -1.450880000
6        4.839610000      1.439370000      0.611636000
6        3.701567000      2.205771000     -1.342805000
6        4.605507000      2.446559000     -0.317748000
1        5.546691000      1.612152000      1.415874000
1        3.510886000      2.979067000     -2.078532000
6        2.085095000      0.737803000     -2.592131000
1        1.844222000      1.663322000     -3.113566000
1        2.532242000      0.049296000     -3.314458000
1        1.153772000      0.288208000     -2.249892000
6        4.486450000     -0.870339000      1.536127000
1        3.583866000     -1.382430000      1.868126000
1        5.145348000     -1.623566000      1.095026000
1        4.986093000     -0.463136000      2.414171000
6        5.308553000      3.768561000     -0.195129000
1        6.389999000      3.635024000     -0.122484000
1        5.102538000      4.410948000     -1.051501000
1        4.983849000      4.295889000      0.704969000
6       -1.368007000     -1.508051000     -0.031602000
7       -1.177507000     -2.803976000     -0.381489000
6       -2.233110000     -3.319016000     -1.104578000
7       -2.585200000     -1.228199000     -0.564427000
6       -3.125749000     -2.321664000     -1.217098000
1       -2.253465000     -4.332973000     -1.463682000
1       -4.087385000     -2.281489000     -1.697087000
6       -3.265457000      0.026951000     -0.476607000
1        0.003505000     -3.628573000      1.099384000
1        0.000533000     -4.503979000     -0.467399000
6       -3.027569000      0.992377000     -1.450139000
6       -4.184681000      0.220534000      0.552426000
6       -3.707977000      2.198966000     -1.348357000
6       -2.089989000      0.728140000     -2.591632000
6       -4.841956000      1.441101000      0.611825000
6       -4.483377000     -0.863401000      1.547660000
6       -4.611984000      2.443107000     -0.323351000
1       -3.522050000      2.968062000     -2.089768000
1       -5.549657000      1.615546000      1.415057000
6       -5.309652000      3.768405000     -0.205577000
1       -4.975704000     -0.451425000      2.427617000
1       -5.148537000     -1.614978000      1.113141000
1       -3.580971000     -1.378418000      1.875460000
1       -1.155446000      0.286409000     -2.247901000
1       -2.535124000      0.031097000     -3.306967000
1       -1.855327000      1.650508000     -3.121433000
1       -5.252180000      4.333690000     -1.136203000
1       -6.362604000      3.641134000      0.052247000
1       -4.851698000      4.374401000      0.580315000
65
fac,anti-3H, E=-2680.286588, H=-2679.731069, G=-2679.835097
25       0.003725000     -0.335987000      0.899950000
6       -1.173774000      0.859170000      1.545491000
6        1.222549000      0.726167000      1.687363000
1        0.058671000      0.684127000     -0.326566000
6       -0.115413000     -1.427623000      2.322636000
8       -1.798780000      1.704962000      2.005526000
8        1.892359000      1.468763000      2.251173000
8       -0.212108000     -2.052024000      3.287968000
7        1.188491000     -2.675365000     -0.592183000
6        1.390433000     -1.403941000     -0.163478000
6        2.217833000     -3.142653000     -1.382912000
6        3.111084000     -2.142778000     -1.449088000
7        2.595952000     -1.094849000     -0.705484000
1        4.060405000     -2.070920000     -1.949602000
1        2.220989000     -4.128148000     -1.814456000
6        0.004403000     -3.410385000     -0.239739000
6        3.315755000      0.131890000     -0.545405000
6        4.223134000      0.237328000      0.505977000
6        3.134249000      1.151177000     -1.474644000
6        4.947166000      1.414419000      0.622527000
6        3.876370000      2.314465000     -1.313130000
6        4.783868000      2.464635000     -0.273155000
1        5.648766000      1.519315000      1.443022000
1        3.739679000      3.123512000     -2.022223000
6        2.162915000      1.003430000     -2.606546000
1        2.196271000      1.873718000     -3.261317000
1        2.375214000      0.116122000     -3.207358000
1        1.148466000      0.900714000     -2.216489000
6        4.384999000     -0.876099000      1.499370000
1        3.438166000     -1.097214000      1.997391000
1        4.718485000     -1.798830000      1.018638000
1        5.114245000     -0.608421000      2.262925000
6        5.548611000      3.745087000     -0.093504000
1        6.579097000      3.553014000      0.210056000
1        5.567166000      4.331560000     -1.012675000
1        5.087204000      4.359876000      0.683634000
6       -1.367273000     -1.388271000     -0.199113000
7       -1.167671000     -2.664505000     -0.615488000
6       -2.201904000     -3.138530000     -1.395547000
7       -2.574712000     -1.083939000     -0.737216000
6       -3.094344000     -2.138323000     -1.468742000
1       -2.207959000     -4.128306000     -1.817178000
1       -4.045748000     -2.070522000     -1.965809000
6       -3.303055000      0.135253000     -0.561168000
1       -0.006437000     -3.582350000      0.836318000
1        0.004664000     -4.363246000     -0.763080000
6       -3.140085000      1.163232000     -1.484016000
6       -4.195262000      0.226118000      0.504463000
6       -3.893191000      2.317065000     -1.307509000
6       -2.170164000      1.033708000     -2.619526000
6       -4.932019000      1.393795000      0.635023000
6       -4.319692000     -0.886604000      1.503707000
6       -4.792429000      2.449649000     -0.257620000
1       -3.772113000      3.132954000     -2.011608000
1       -5.623631000      1.487239000      1.465276000
6       -5.568109000      3.720918000     -0.061170000
1       -5.073251000     -0.649604000      2.253682000
1       -4.597475000     -1.829644000      1.027447000
1       -3.369997000     -1.053173000      2.018410000
1       -1.154445000      0.930574000     -2.232507000
1       -2.379424000      0.152582000     -3.230400000
1       -2.208298000      1.911682000     -3.263577000
1       -5.653282000      4.285081000     -0.990547000
1       -6.574030000      3.519308000      0.310413000
1       -5.070625000      4.361884000      0.671415000
65
mer-3H, E=-2680.284251, H=-2679.728512, G=-2679.830849
25      -0.016869000     -0.512103000      0.976916000
6        0.176430000      1.127269000      0.232561000
6        0.337877000     -1.705752000      2.280816000
1        1.158990000      0.155798000      1.776860000
6       -1.214524000      0.243681000      2.074300000
8        0.332109000      2.227197000     -0.061380000
8        0.648236000     -2.344252000      3.188267000
8       -1.906345000      0.755428000      2.837885000
7        1.238273000     -2.673639000     -0.696057000
6        1.396365000     -1.428435000     -0.182750000
6        2.327893000     -3.080009000     -1.439213000
6        3.205367000     -2.063762000     -1.393090000
7        2.624749000     -1.067705000     -0.627153000
1        4.182283000     -1.949979000     -1.828656000
1        2.380671000     -4.041283000     -1.919464000
6        0.049873000     -3.452556000     -0.446329000
6        3.270711000      0.185925000     -0.380878000
6        4.008329000      0.349036000      0.790454000
6        3.164944000      1.189973000     -1.336508000
6        4.637731000      1.568055000      0.992681000
6        3.815278000      2.393541000     -1.091387000
6        4.548673000      2.602738000      0.066982000
1        5.209394000      1.717169000      1.902541000
1        3.731852000      3.190947000     -1.821317000
6        2.362138000      0.988480000     -2.588369000
1        2.282951000      1.919405000     -3.148521000
1        2.817448000      0.239068000     -3.240496000
1        1.352163000      0.646333000     -2.357753000
6        4.107973000     -0.752090000      1.803056000
1        3.137420000     -0.924730000      2.272609000
1        4.422628000     -1.692642000      1.345632000
1        4.823907000     -0.495766000      2.583206000
6        5.231952000      3.914919000      0.328131000
1        6.296066000      3.771605000      0.528069000
1        5.135176000      4.591074000     -0.521483000
1        4.801364000      4.410523000      1.201278000
6       -1.336208000     -1.455443000     -0.236999000
7       -1.122388000     -2.686219000     -0.771957000
6       -2.129725000     -3.074149000     -1.633099000
7       -2.520576000     -1.090609000     -0.793833000
6       -3.015543000     -2.064303000     -1.643361000
1       -2.126678000     -4.019515000     -2.146752000
1       -3.946202000     -1.942745000     -2.169008000
6       -3.184457000      0.153930000     -0.561047000
1        0.016673000     -3.728988000      0.607778000
1        0.075509000     -4.347177000     -1.063032000
6       -2.872577000      1.245940000     -1.367066000
6       -4.129190000      0.229617000      0.457800000
6       -3.520353000      2.446393000     -1.111278000
6       -1.882708000      1.124844000     -2.488691000
6       -4.756281000      1.449677000      0.672825000
6       -4.449105000     -0.966323000      1.305723000
6       -4.456742000      2.569412000     -0.091785000
1       -3.277967000      3.311921000     -1.718208000
1       -5.484381000      1.530071000      1.472266000
6       -5.100691000      3.895055000      0.197347000
1       -5.135827000     -0.697246000      2.107305000
1       -4.911728000     -1.760990000      0.715125000
1       -3.547186000     -1.381855000      1.758322000
1       -0.990183000      0.584294000     -2.174061000
1       -2.312674000      0.580379000     -3.333801000
1       -1.577927000      2.108930000     -2.842696000
1       -5.282225000      4.457994000     -0.719611000
1       -6.050951000      3.772421000      0.718241000
1       -4.451823000      4.503811000      0.832589000
65
3H-TS_flip, E=-2680.270865, H=-2679.716539, G=-2679.818141
25       0.000644000     -0.056977000      0.107697000
6        1.156437000     -1.440362000      0.104335000
6       -1.157130000     -1.438533000      0.101769000
1       -0.001670000     -0.192536000     -1.496274000
6        0.004478000      0.146110000      1.890552000
8        1.718571000     -2.441598000      0.107807000
8       -1.720918000     -2.438864000      0.100452000
8        0.009091000      0.250157000      3.038961000
7        1.224537000      2.738549000     -0.213372000
6        1.420182000      1.398076000     -0.135591000
6        2.410754000      3.447595000     -0.289165000
6        3.390758000      2.537495000     -0.257834000
7        2.781150000      1.301687000     -0.165048000
1        4.460491000      2.643405000     -0.292291000
1        2.440088000      4.520769000     -0.360712000
6        0.000324000      3.480322000     -0.366312000
6        3.576060000      0.111852000     -0.163236000
6        3.853439000     -0.505767000     -1.379910000
6        4.107532000     -0.343497000      1.040230000
6        4.677238000     -1.622480000     -1.365831000
6        4.925729000     -1.463653000      1.004338000
6        5.215514000     -2.119274000     -0.185831000
1        4.893371000     -2.125228000     -2.302101000
1        5.339211000     -1.840650000      1.933372000
6        3.787453000      0.342474000      2.335431000
1        4.291575000     -0.148524000      3.166997000
1        4.094139000      1.390849000      2.324001000
1        2.714007000      0.323127000      2.531274000
6        3.249578000     -0.001139000     -2.656591000
1        3.466468000      1.057939000     -2.814520000
1        3.632747000     -0.558092000     -3.511050000
1        2.162324000     -0.110367000     -2.630941000
6        6.058492000     -3.362155000     -0.189592000
1        5.434054000     -4.245290000     -0.030612000
1        6.575115000     -3.491201000     -1.141547000
1        6.805181000     -3.340231000      0.605518000
6       -1.418670000      1.399071000     -0.126988000
7       -1.223132000      2.739618000     -0.202573000
6       -2.409642000      3.449174000     -0.267945000
7       -2.779728000      1.302817000     -0.148098000
6       -3.389665000      2.539188000     -0.232882000
1       -2.439320000      4.522613000     -0.335374000
1       -4.459598000      2.645350000     -0.259747000
6       -3.575748000      0.113501000     -0.153006000
1       -0.003977000      3.919494000     -1.367634000
1        0.003952000      4.293051000      0.363132000
6       -4.101475000     -0.354609000      1.048042000
6       -3.860540000     -0.490719000     -1.374878000
6       -4.925512000     -1.470254000      1.003482000
6       -3.761504000      0.304919000      2.351559000
6       -4.688288000     -1.604540000     -1.369126000
6       -3.259634000      0.024227000     -2.648891000
6       -5.224434000     -2.111081000     -0.192285000
1       -5.336361000     -1.855393000      1.930350000
1       -4.910610000     -2.096290000     -2.309768000
6       -6.075777000     -3.348229000     -0.205887000
1       -3.648388000     -0.522666000     -3.507313000
1       -3.472467000      1.085692000     -2.795708000
1       -2.172772000     -0.090135000     -2.628284000
1       -4.318574000     -0.148215000      3.170757000
1       -2.696792000      0.201243000      2.569619000
1       -3.984334000      1.373767000      2.337876000
1       -5.457491000     -4.237317000     -0.056286000
1       -6.820762000     -3.328371000      0.590885000
1       -6.595159000     -3.464927000     -1.157919000
65
3H-TS_rot, E=-2680.245297, H=-2679.691348, G=-2679.792802
25       0.031127000     -0.614999000      1.085144000
6        1.195548000      0.708699000      1.548271000
6       -0.596342000     -1.598296000      2.392240000
1        1.025309000     -1.326458000      2.045710000
6       -1.040937000      0.784765000      1.462936000
8        1.819648000      1.554575000      2.012855000
8       -0.957715000     -2.204482000      3.314167000
8       -1.595867000      1.715039000      1.856016000
7        1.185614000     -2.683241000     -0.734271000
6        1.364424000     -1.441056000     -0.217286000
6        2.201748000     -3.060764000     -1.585688000
6        3.065893000     -2.033601000     -1.602239000
7        2.547216000     -1.056534000     -0.768014000
1        3.995958000     -1.896461000     -2.124940000
1        2.216614000     -4.010274000     -2.091222000
6        0.022706000     -3.453648000     -0.393759000
6        3.248346000      0.169001000     -0.539162000
6        4.303052000      0.165545000      0.372580000
6        2.891185000      1.307693000     -1.253240000
6        5.018167000      1.340398000      0.543810000
6        3.633647000      2.463925000     -1.044088000
6        4.700557000      2.498183000     -0.157773000
1        5.835959000      1.358049000      1.256168000
1        3.363964000      3.362648000     -1.587810000
6        1.700093000      1.312030000     -2.162389000
1        1.692131000      2.202891000     -2.790179000
1        1.671995000      0.432691000     -2.808288000
1        0.787692000      1.304769000     -1.560502000
6        4.612751000     -1.057028000      1.186312000
1        3.743633000     -1.350651000      1.780600000
1        4.878494000     -1.911090000      0.559636000
1        5.441067000     -0.866213000      1.867580000
6        5.469031000      3.766580000      0.080886000
1        5.146687000      4.239059000      1.012243000
1        6.539621000      3.572268000      0.165943000
1        5.315455000      4.484222000     -0.725536000
6       -1.316269000     -1.432725000     -0.192929000
7       -1.147890000     -2.682976000     -0.702423000
6       -2.183500000     -3.071942000     -1.524767000
7       -2.514917000     -1.059558000     -0.722555000
6       -3.049884000     -2.047741000     -1.532541000
1       -2.210632000     -4.029630000     -2.014038000
1       -3.993392000     -1.920124000     -2.032934000
6       -3.183001000      0.193103000     -0.553745000
1        0.039248000     -3.666446000      0.677139000
1        0.014067000     -4.376469000     -0.967628000
6       -2.954205000      1.205952000     -1.479289000
6       -4.090727000      0.335991000      0.494113000
6       -3.647397000      2.400249000     -1.319903000
6       -2.013593000      1.011045000     -2.632518000
6       -4.767227000      1.540296000      0.606150000
6       -4.292502000     -0.762898000      1.494998000
6       -4.556094000      2.584534000     -0.287591000
1       -3.471694000      3.204891000     -2.025534000
1       -5.468884000      1.673316000      1.422577000
6       -5.275415000      3.891548000     -0.111673000
1       -5.109527000     -0.521635000      2.173936000
1       -4.518523000     -1.715738000      1.012062000
1       -3.389883000     -0.912027000      2.091830000
1       -1.138833000      0.430162000     -2.343415000
1       -2.506099000      0.476186000     -3.449607000
1       -1.675165000      1.971293000     -3.021288000
1       -6.332456000      3.735000000      0.111157000
1       -4.846425000      4.455913000      0.720127000
1       -5.203581000      4.510884000     -1.006142000
64
fac,syn-3+, E=-2679.542395, H=-2678.993081, G=-2679.09416
25      -0.000156000      0.450349000      1.094166000
6       -1.274052000     -0.296171000      2.181888000
6        1.257187000     -0.274212000      2.215058000
6        0.017133000     -1.072168000      0.150792000
8       -1.986797000     -0.805701000      2.906707000
8        1.962275000     -0.765573000      2.959735000
8        0.023592000     -2.071321000     -0.396755000
7       -1.174538000      2.843371000     -0.307144000
6       -1.374059000      1.543375000      0.007324000
6       -2.222994000      3.365069000     -1.032980000
6       -3.105577000      2.361172000     -1.182585000
7       -2.572527000      1.261573000     -0.542517000
1       -4.055675000      2.322117000     -1.685068000
1       -2.245736000      4.386509000     -1.370073000
6        0.004396000      3.580048000      0.089742000
6       -3.247179000     -0.003175000     -0.477142000
6       -4.173626000     -0.209941000      0.543884000
6       -2.993306000     -0.953661000     -1.460950000
6       -4.819694000     -1.435779000      0.586253000
6       -3.664515000     -2.166945000     -1.372765000
6       -4.574668000     -2.427543000     -0.357460000
1       -5.534326000     -1.622820000      1.380036000
1       -3.470935000     -2.925292000     -2.122523000
6       -2.062824000     -0.672039000     -2.604673000
1       -1.817955000     -1.589598000     -3.137619000
1       -2.523742000      0.016356000     -3.317774000
1       -1.130006000     -0.215812000     -2.273939000
6       -4.490473000      0.859684000      1.549084000
1       -3.598729000      1.390440000      1.883946000
1       -5.167974000      1.604162000      1.122740000
1       -4.977611000      0.432490000      2.424318000
6       -5.278931000     -3.749907000     -0.264350000
1       -6.361123000     -3.614113000     -0.216496000
1       -5.053280000     -4.384498000     -1.121009000
1       -4.977698000     -4.284295000      0.639532000
6        1.390544000      1.550018000      0.033951000
7        1.194750000      2.850020000     -0.281562000
6        2.249338000      3.371219000     -0.999079000
7        2.592689000      1.267157000     -0.507042000
6        3.131866000      2.366448000     -1.142552000
1        2.275701000      4.392958000     -1.334999000
1        4.085624000      2.326197000     -1.637960000
6        3.251895000     -0.006470000     -0.461384000
1       -0.008287000      3.750670000      1.165239000
1        0.007022000      4.540262000     -0.419487000
6        2.989318000     -0.933730000     -1.465400000
6        4.171377000     -0.245618000      0.558369000
6        3.645692000     -2.156019000     -1.400843000
6        2.068091000     -0.617739000     -2.608008000
6        4.801909000     -1.480746000      0.577670000
6        4.501985000      0.802128000      1.582152000
6        4.547979000     -2.449407000     -0.387348000
1        3.446597000     -2.896095000     -2.167372000
1        5.512215000     -1.693029000      1.368810000
6        5.225622000     -3.787045000     -0.317517000
1        4.983969000      0.353437000      2.449448000
1        5.189626000      1.544272000      1.168112000
1        3.617555000      1.339193000      1.926706000
1        1.177684000     -0.079960000     -2.283354000
1        2.572648000      0.010870000     -3.346554000
1        1.748634000     -1.529302000     -3.110970000
1        5.130494000     -4.332397000     -1.256404000
1        6.287253000     -3.680516000     -0.088878000
1        4.782169000     -4.400091000      0.471011000
64
fac,anti-3+, E=-2679.546314, H=-2678.996377, G=-2679.097251
25       0.079937000     -0.334306000      0.875008000
6       -1.106317000      0.913403000      1.534772000
6        1.374088000      0.574242000      1.811636000
6       -0.168203000     -1.356357000      2.314677000
8       -1.709810000      1.737997000      2.032621000
8        2.106308000      1.105909000      2.499640000
8       -0.332754000     -2.013641000      3.233749000
7        1.291295000     -2.736893000     -0.530927000
6        1.470110000     -1.471143000     -0.107773000
6        2.309596000     -3.150537000     -1.362368000
6        3.155524000     -2.109528000     -1.460202000
7        2.629573000     -1.092382000     -0.685956000
1        4.071774000     -1.993038000     -2.010677000
1        2.342198000     -4.133480000     -1.798444000
6        0.106880000     -3.489231000     -0.204029000
6        3.223981000      0.208609000     -0.579513000
6        4.455880000      0.333242000      0.064596000
6        2.554840000      1.306196000     -1.115265000
6        5.016097000      1.599151000      0.143893000
6        3.157217000      2.553206000     -1.007376000
6        4.386757000      2.720133000     -0.386847000
1        5.968563000      1.717027000      0.648441000
1        2.648199000      3.416405000     -1.420628000
6        1.201112000      1.182966000     -1.753450000
1        1.001001000      2.036755000     -2.399560000
1        1.097246000      0.275412000     -2.346638000
1        0.398385000      1.195057000     -0.998823000
6        5.144792000     -0.847011000      0.687439000
1        4.452192000     -1.444945000      1.282767000
1        5.581651000     -1.506984000     -0.065078000
1        5.950203000     -0.514833000      1.340542000
6        5.015872000      4.076929000     -0.260563000
1        6.049656000      4.064861000     -0.610317000
1        4.470432000      4.825168000     -0.835311000
1        5.029326000      4.398655000      0.783272000
6       -1.285051000     -1.449704000     -0.203763000
7       -1.074038000     -2.736301000     -0.570172000
6       -2.134249000     -3.251190000     -1.281884000
7       -2.505572000     -1.173502000     -0.710182000
6       -3.038217000     -2.260028000     -1.373576000
1       -2.148780000     -4.260964000     -1.652975000
1       -4.004080000     -2.222375000     -1.845051000
6       -3.219076000      0.062237000     -0.563433000
1        0.089147000     -3.706450000      0.862154000
1        0.114145000     -4.422767000     -0.759708000
6       -3.071873000      1.051890000     -1.528517000
6       -4.075907000      0.201224000      0.529562000
6       -3.789013000      2.231605000     -1.356143000
6       -2.217234000      0.851719000     -2.746682000
6       -4.781213000      1.386619000      0.646460000
6       -4.195806000     -0.877688000      1.565617000
6       -4.646049000      2.415821000     -0.281185000
1       -3.681604000      3.019569000     -2.093049000
1       -5.445601000      1.519950000      1.492945000
6       -5.407578000      3.696521000     -0.101740000
1       -4.936696000     -0.608903000      2.316504000
1       -4.490006000     -1.833023000      1.126222000
1       -3.243704000     -1.037539000      2.078566000
1       -1.343483000      0.233877000     -2.544018000
1       -2.788258000      0.355914000     -3.536209000
1       -1.877394000      1.808582000     -3.141237000
1       -5.243566000      4.379641000     -0.934653000
1       -6.479735000      3.505538000     -0.024050000
1       -5.100139000      4.202181000      0.816333000
78
fac,syn-3*DMAB+, E=-2841.437161, H=-2840.750341, G=-2840.866787
25       0.002499000      0.596110000     -0.273151000
6        1.266686000      0.727683000     -1.575610000
6       -1.249668000      0.661361000     -1.589717000
6        0.009648000     -1.192373000     -0.482141000
8        1.973029000      0.817665000     -2.467553000
8       -1.945160000      0.672376000     -2.495846000
8        0.001782000     -2.306478000     -0.725862000
7        1.196825000      1.260696000      2.436135000
6        1.395978000      0.609427000      1.268384000
6        2.243242000      1.087725000      3.316561000
6        3.132241000      0.304116000      2.684528000
7        2.600403000      0.020196000      1.441717000
1        4.086522000     -0.081998000      2.995866000
1        2.258704000      1.535911000      4.294501000
6        0.015610000      2.039048000      2.715337000
6        3.279976000     -0.814867000      0.495384000
6        4.173901000     -0.222899000     -0.396401000
6        3.076261000     -2.190122000      0.544016000
6        4.828256000     -1.049598000     -1.295819000
6        3.754088000     -2.976680000     -0.380235000
6        4.623321000     -2.425713000     -1.310795000
1        5.517034000     -0.608269000     -2.007658000
1        3.595771000     -4.048992000     -0.367930000
6        2.198629000     -2.824309000      1.584523000
1        1.867942000     -3.810369000      1.261305000
1        2.747128000     -2.948497000      2.522251000
1        1.315670000     -2.225755000      1.805064000
6        4.447004000      1.253115000     -0.365000000
1        3.534578000      1.840215000     -0.255287000
1        5.095555000      1.507508000      0.477494000
1        4.949752000      1.570350000     -1.277710000
6        5.330085000     -3.285499000     -2.318385000
1        6.406867000     -3.106402000     -2.300881000
1        5.157976000     -4.344881000     -2.129482000
1        4.980368000     -3.062948000     -3.329138000
6       -1.376696000      0.606988000      1.279977000
7       -1.168161000      1.259137000      2.446097000
6       -2.206747000      1.084538000      3.335242000
7       -2.580045000      0.018422000      1.462856000
6       -3.101255000      0.300957000      2.710452000
1       -2.213100000      1.530442000      4.314370000
1       -4.052010000     -0.086794000      3.030469000
6       -3.267242000     -0.813840000      0.519710000
1        0.013389000      2.935761000      2.100935000
1        0.019545000      2.315436000      3.765458000
6       -3.078007000     -2.192345000      0.577577000
6       -4.150247000     -0.219289000     -0.378435000
6       -3.768086000     -2.977055000     -0.336395000
6       -2.199645000     -2.825999000      1.617672000
6       -4.818739000     -1.045700000     -1.269946000
6       -4.400183000      1.261460000     -0.368455000
6       -4.634154000     -2.423129000     -1.270634000
1       -3.624204000     -4.051327000     -0.314782000
1       -5.502181000     -0.601294000     -1.984688000
6       -5.337205000     -3.290283000     -2.274448000
1       -4.846915000      1.583347000     -1.308342000
1       -5.087779000      1.532559000      0.436909000
1       -3.483509000      1.830861000     -0.210793000
1       -1.302545000     -2.240563000      1.815742000
1       -2.737100000     -2.924443000      2.564755000
1       -1.891531000     -3.823118000      1.306269000
1       -5.496860000     -4.297204000     -1.887823000
1       -6.304839000     -2.871769000     -2.553196000
1       -4.742156000     -3.378605000     -3.187153000
7        0.004145000      3.878554000     -1.795437000
6        0.818354000      5.031217000     -2.239193000
1        0.705598000      5.835148000     -1.513873000
1        0.484091000      5.369247000     -3.219682000
1        1.862415000      4.731274000     -2.284293000
6       -1.438629000      4.191088000     -1.857141000
5        0.460168000      3.382101000     -0.352154000
1        0.180473000      3.126193000     -2.455613000
1       -1.630681000      5.057031000     -1.226701000
1       -2.007355000      3.343777000     -1.481022000
1       -1.734378000      4.408410000     -2.883032000
1        0.086922000      4.213287000      0.443654000
1       -0.230467000      2.364102000     -0.089323000
1        1.647971000      3.207437000     -0.346251000
78
fac,anti-3*DMAB+, E=-2841.432028, H=-2840.744939, G=-2840.858749
25      -0.043980000     -0.655715000      0.966773000
6        1.221705000      0.031752000      2.071613000
6       -1.286855000      0.340740000      1.853887000
6       -0.285972000     -1.940462000      2.191002000
8        1.932927000      0.447992000      2.862366000
8       -1.970338000      0.984881000      2.500773000
8       -0.452744000     -2.700601000      3.028538000
7        1.100700000     -3.005711000     -0.571708000
6        1.340112000     -1.742477000     -0.152218000
6        2.139393000     -3.519504000     -1.317780000
6        3.066310000     -2.551146000     -1.371948000
7        2.564245000     -1.476272000     -0.661735000
1        4.029873000     -2.515822000     -1.848135000
1        2.122465000     -4.512846000     -1.730297000
6       -0.124983000     -3.709405000     -0.301127000
6        3.296310000     -0.245953000     -0.592374000
6        4.208947000     -0.057329000      0.441111000
6        3.163128000      0.656655000     -1.647594000
6        4.966477000      1.108707000      0.427124000
6        3.952904000      1.796637000     -1.624309000
6        4.852618000      2.043839000     -0.593072000
1        5.676396000      1.278584000      1.228883000
1        3.863689000      2.510845000     -2.435477000
6        2.241848000      0.378161000     -2.798607000
1        2.084226000      1.277186000     -3.392283000
1        2.665216000     -0.386612000     -3.455315000
1        1.269315000      0.021276000     -2.460354000
6        4.432912000     -1.098703000      1.499382000
1        3.518250000     -1.623095000      1.771668000
1        5.143425000     -1.850537000      1.145503000
1        4.849721000     -0.650917000      2.400305000
6        5.657206000      3.311160000     -0.568812000
1        6.588394000      3.182533000     -0.016566000
1        5.900336000      3.646593000     -1.577517000
1        5.096015000      4.114048000     -0.082419000
6       -1.449644000     -1.622311000     -0.272971000
7       -1.263002000     -2.904414000     -0.672452000
6       -2.315877000     -3.380305000     -1.423059000
7       -2.657532000     -1.312537000     -0.797450000
6       -3.197797000     -2.372342000     -1.500766000
1       -2.338592000     -4.377893000     -1.824972000
1       -4.153105000     -2.298820000     -1.989213000
6       -3.383321000     -0.083146000     -0.661302000
1       -0.181596000     -3.974523000      0.752525000
1       -0.139904000     -4.620481000     -0.892191000
6       -3.286249000      0.864484000     -1.674080000
6       -4.224200000      0.077542000      0.437347000
6       -4.023584000      2.032966000     -1.537465000
6       -2.399759000      0.643083000     -2.862471000
6       -4.933554000      1.265677000      0.534533000
6       -4.384455000     -1.003299000      1.468257000
6       -4.837918000      2.257728000     -0.435539000
1       -3.949997000      2.790069000     -2.309885000
1       -5.581132000      1.420639000      1.390494000
6       -5.599621000      3.542856000     -0.282231000
1       -4.931167000     -0.630753000      2.333177000
1       -4.941685000     -1.849761000      1.058604000
1       -3.426514000     -1.391529000      1.818081000
1       -1.364859000      0.485731000     -2.553520000
1       -2.708890000     -0.233904000     -3.435739000
1       -2.423766000      1.506059000     -3.526275000
1       -5.547368000      4.148169000     -1.187070000
1       -6.651280000      3.353481000     -0.059931000
1       -5.195905000      4.135051000      0.542695000
7        0.360381000      2.865953000      0.665414000
6       -0.396132000      4.125811000      0.494428000
1       -0.244192000      4.484975000     -0.521890000
1       -0.044036000      4.872177000      1.206339000
1       -1.454339000      3.928289000      0.649144000
6        1.814919000      3.114380000      0.633141000
5       -0.131322000      1.787921000     -0.408931000
1        0.137195000      2.520945000      1.594307000
1        2.063267000      3.565855000     -0.324278000
1        2.345108000      2.171274000      0.724339000
1        2.101881000      3.781546000      1.445842000
1        0.329568000      2.106420000     -1.477931000
1        0.411810000      0.668895000     -0.177896000
1       -1.323222000      1.778075000     -0.379933000
79
fac,syn-3H···DMAB, E=-2842.164419, H=-2841.471314, G=-2841.588801
25       0.043471000      0.455734000     -0.424220000
6        1.179151000      0.831791000     -1.762459000
6       -1.219814000      0.295677000     -1.682736000
1       -0.185716000      2.038644000     -0.440366000
6        0.365300000     -1.319503000     -0.496518000
8        1.811753000      1.117842000     -2.676595000
8       -1.955968000      0.219927000     -2.563560000
8        0.553713000     -2.436943000     -0.688494000
7        1.099633000      1.779499000      2.062327000
6        1.398660000      0.956129000      1.030182000
6        2.164497000      1.957064000      2.919933000
6        3.174020000      1.228681000      2.414937000
7        2.692195000      0.624514000      1.267791000
1        4.183059000      1.081409000      2.756890000
1        2.109109000      2.582092000      3.793635000
6       -0.195503000      2.395265000      2.202874000
6        3.489592000     -0.242461000      0.456258000
6        4.289058000      0.318668000     -0.539187000
6        3.473124000     -1.609206000      0.711638000
6        5.050420000     -0.539890000     -1.317336000
6        4.253343000     -2.429897000     -0.094633000
6        5.038417000     -1.916187000     -1.116388000
1        5.665324000     -0.123466000     -2.107974000
1        4.237602000     -3.500061000      0.079023000
6        2.666142000     -2.184662000      1.839171000
1        2.489034000     -3.248260000      1.684667000
1        3.193294000     -2.066563000      2.790080000
1        1.701099000     -1.689872000      1.940037000
6        4.351393000      1.804943000     -0.743476000
1        3.365940000      2.267142000     -0.696637000
1        4.966587000      2.275733000      0.028192000
1        4.790622000      2.041594000     -1.711693000
6        5.855050000     -2.816821000     -1.998642000
1        6.902646000     -2.508741000     -2.014070000
1        5.811400000     -3.852592000     -1.661526000
1        5.491078000     -2.783380000     -3.028176000
6       -1.292925000      0.491032000      1.126917000
7       -1.223190000      1.387268000      2.140249000
6       -2.227947000      1.213002000      3.068406000
7       -2.378542000     -0.254256000      1.453393000
6       -2.961903000      0.176143000      2.631508000
1       -2.332529000      1.841602000      3.935146000
1       -3.837943000     -0.296391000      3.039056000
6       -2.886407000     -1.355511000      0.695707000
1       -0.344579000      3.114530000      1.397425000
1       -0.246285000      2.896188000      3.165782000
6       -2.394766000     -2.633240000      0.947902000
6       -3.885100000     -1.116832000     -0.245013000
6       -2.904046000     -3.683497000      0.196251000
6       -1.365151000     -2.874465000      2.012648000
6       -4.363510000     -2.197591000     -0.972438000
6       -4.438263000      0.262829000     -0.454858000
6       -3.879181000     -3.484360000     -0.772617000
1       -2.520303000     -4.683067000      0.367456000
1       -5.128312000     -2.026656000     -1.722060000
6       -4.372759000     -4.628313000     -1.612175000
1       -4.957173000      0.331270000     -1.410232000
1       -5.149905000      0.522768000      0.333402000
1       -3.651274000      1.015663000     -0.438982000
1       -0.575119000     -2.124915000      1.983775000
1       -1.817189000     -2.831956000      3.007347000
1       -0.907289000     -3.855566000      1.892865000
1       -4.253746000     -5.581715000     -1.096115000
1       -5.425656000     -4.508297000     -1.871354000
1       -3.809064000     -4.686635000     -2.547069000
7       -1.819192000      3.834998000     -1.400518000
6       -0.903453000      4.160559000     -2.504970000
1       -1.202994000      5.110881000     -2.945844000
1       -0.926152000      3.375780000     -3.262734000
1        0.105608000      4.249173000     -2.108551000
6       -3.178213000      3.566147000     -1.891979000
5       -1.798349000      4.930273000     -0.228635000
1       -1.445141000      2.971657000     -0.985660000
1       -3.567030000      4.469934000     -2.360513000
1       -3.816372000      3.307096000     -1.049882000
1       -3.171921000      2.750548000     -2.615892000
1       -2.253360000      5.961771000     -0.690243000
1       -2.492006000      4.491681000      0.674302000
1       -0.638026000      5.062506000      0.118233000
79
fac,anti-3H···DMAB, E=-2842.164150, H=-2841.471359, G=-2841.588644
25      -0.107361000     -0.911492000      0.967017000
6       -1.304331000      0.055806000      1.894970000
6        1.130877000      0.087684000      1.786073000
1       -0.046433000      0.251278000     -0.133533000
6       -0.100333000     -2.168265000      2.253188000
8       -1.981557000      0.677055000      2.583421000
8        1.820750000      0.803410000      2.365202000
8       -0.070974000     -2.888823000      3.152094000
7        0.940266000     -3.169638000     -0.729163000
6        1.204874000     -1.938476000     -0.224882000
6        1.939231000     -3.626614000     -1.563694000
6        2.873704000     -2.662899000     -1.580906000
7        2.413328000     -1.646060000     -0.762815000
1        3.817617000     -2.598017000     -2.092295000
1        1.894980000     -4.581419000     -2.057432000
6       -0.289345000     -3.861363000     -0.441995000
6        3.155534000     -0.439435000     -0.567185000
6        4.072045000     -0.381680000      0.481263000
6        2.974232000      0.613432000     -1.457183000
6        4.808981000      0.782223000      0.632987000
6        3.734999000      1.761610000     -1.263707000
6        4.652486000      1.863379000     -0.227872000
1        5.516311000      0.853207000      1.452266000
1        3.592505000      2.597611000     -1.938683000
6        2.006200000      0.522686000     -2.599878000
1        1.691232000      1.517450000     -2.915152000
1        2.466011000      0.027385000     -3.459844000
1        1.119551000     -0.046633000     -2.325194000
6        4.227542000     -1.531854000      1.432718000
1        3.288622000     -1.744005000      1.949459000
1        4.520946000     -2.446526000      0.912480000
1        4.984266000     -1.311340000      2.184458000
6        5.439397000      3.124635000     -0.012618000
1        6.510052000      2.917446000      0.044094000
1        5.276109000      3.839212000     -0.819553000
1        5.152812000      3.604146000      0.926747000
6       -1.526518000     -1.764647000     -0.243887000
7       -1.409620000     -3.014566000     -0.757694000
6       -2.444421000     -3.336881000     -1.611578000
7       -2.680632000     -1.317996000     -0.797429000
6       -3.252319000     -2.264578000     -1.629369000
1       -2.511227000     -4.285256000     -2.115059000
1       -4.172151000     -2.076126000     -2.154226000
6       -3.278620000     -0.033110000     -0.593603000
1       -0.321690000     -4.128114000      0.613308000
1       -0.340245000     -4.761583000     -1.048444000
6       -2.932616000      1.015140000     -1.443079000
6       -4.225220000      0.108837000      0.416148000
6       -3.535686000      2.247126000     -1.227830000
6       -1.922695000      0.831376000     -2.534176000
6       -4.804249000      1.358683000      0.591530000
6       -4.599006000     -1.049267000      1.294697000
6       -4.462992000      2.439871000     -0.210557000
1       -3.259010000      3.080060000     -1.864357000
1       -5.530626000      1.492302000      1.385475000
6       -5.051394000      3.799559000      0.035107000
1       -5.245787000     -0.722694000      2.108026000
1       -5.129959000     -1.820176000      0.730291000
1       -3.716664000     -1.520439000      1.731517000
1       -0.922147000      0.767718000     -2.103114000
1       -2.097081000     -0.086558000     -3.099031000
1       -1.938091000      1.673063000     -3.224368000
1       -5.216237000      4.337023000     -0.899837000
1       -6.001149000      3.734548000      0.567255000
1       -4.372412000      4.404172000      0.642514000
6       -0.551134000      3.218830000      0.774485000
7        0.674860000      3.258682000     -0.041245000
6        1.769054000      3.917164000      0.691506000
5        0.422734000      3.939793000     -1.477009000
1        0.944511000      2.288361000     -0.208931000
1       -0.934534000      4.234061000      0.870444000
1       -0.338356000      2.810445000      1.761950000
1       -1.289742000      2.598597000      0.274086000
1        1.452571000      4.928379000      0.944499000
1        2.644041000      3.972174000      0.049957000
1        2.009556000      3.364834000      1.599977000
1        0.134778000      5.103980000     -1.259922000
1        1.461577000      3.843831000     -2.105154000
1       -0.486999000      3.336002000     -2.006388000
143
4+, E=-5521.752077, H=-5520.506817, G=-5520.703057
25      -3.781005000     -0.450166000     -0.436518000
6       -4.132707000     -1.953104000     -1.356074000
6       -3.078169000      0.198624000     -1.955719000
1       -2.407799000     -1.226075000     -0.061121000
6       -5.352935000      0.308426000     -0.899181000
8       -4.256696000     -2.885988000     -2.011987000
8       -2.697124000      0.542516000     -2.983113000
8       -6.324551000      0.742294000     -1.328225000
7       -3.679504000     -1.100671000      2.503094000
6       -4.400341000     -1.224794000      1.362986000
6       -4.306280000     -1.678099000      3.588809000
6       -5.457753000     -2.188358000      3.121969000
7       -5.501510000     -1.902152000      1.770140000
1       -6.251954000     -2.719425000      3.616216000
1       -3.882904000     -1.671331000      4.577725000
6       -2.391117000     -0.459659000      2.530614000
6       -6.599887000     -2.290811000      0.938518000
6       -6.574227000     -3.546343000      0.335683000
6       -7.679951000     -1.423481000      0.802458000
6       -7.651462000     -3.902468000     -0.463190000
6       -8.734827000     -1.823833000     -0.007011000
6       -8.733483000     -3.051857000     -0.655332000
1       -7.642215000     -4.869670000     -0.953464000
1       -9.576984000     -1.153555000     -0.137614000
6       -7.721381000     -0.110522000      1.528907000
1       -8.507114000      0.528009000      1.127491000
1       -7.921383000     -0.261372000      2.593161000
1       -6.776563000      0.426360000      1.449839000
6       -5.442483000     -4.505478000      0.569926000
1       -4.473016000     -4.009053000      0.547002000
1       -5.539898000     -4.985547000      1.547626000
1       -5.440772000     -5.288661000     -0.187086000
6       -9.860547000     -3.445038000     -1.566197000
1      -10.080032000     -4.511105000     -1.490709000
1      -10.771029000     -2.890667000     -1.336810000
1       -9.600231000     -3.237004000     -2.607337000
6       -3.013307000      1.060514000      0.717599000
7       -2.471007000      0.850504000      1.941479000
6       -2.009465000      2.013929000      2.521440000
7       -2.879650000      2.400036000      0.551950000
6       -2.266358000      2.993703000      1.639481000
1       -1.546485000      2.036094000      3.492158000
1       -2.081283000      4.052371000      1.679717000
6       -3.347275000      3.154312000     -0.571131000
1       -1.681030000     -1.058189000      1.959408000
1       -2.066163000     -0.363578000      3.563365000
6       -4.661965000      3.619481000     -0.560436000
6       -2.468404000      3.439763000     -1.610752000
6       -5.098622000      4.352053000     -1.653771000
6       -5.566733000      3.370032000      0.611278000
6       -2.950343000      4.181743000     -2.682157000
6       -1.036111000      2.988849000     -1.585337000
6       -4.261135000      4.634272000     -2.727498000
1       -6.122868000      4.707811000     -1.671103000
1       -2.283423000      4.398096000     -3.509509000
6       -4.777772000      5.380242000     -3.923812000
1       -0.668465000      2.825873000     -2.597618000
1       -0.399992000      3.749380000     -1.125684000
1       -0.904431000      2.068960000     -1.016477000
1       -5.494782000      2.343356000      0.969401000
1       -5.305557000      4.024341000      1.447641000
1       -6.604803000      3.565001000      0.345961000
1       -5.537542000      6.109698000     -3.640443000
1       -3.975694000      5.903865000     -4.445135000
1       -5.236351000      4.687874000     -4.634686000
7        0.024593000     -1.445923000     -0.925276000
6        0.238985000     -2.899901000     -1.004646000
1        1.288615000     -3.097895000     -1.223789000
1       -0.384653000     -3.330617000     -1.787614000
1       -0.020399000     -3.349050000     -0.047883000
6        0.211822000     -0.801908000     -2.237188000
5        0.800474000     -0.767792000      0.271051000
1       -0.974826000     -1.306981000     -0.672954000
1        1.234797000     -0.945302000     -2.573882000
1        0.005557000      0.260628000     -2.145586000
1       -0.469116000     -1.241856000     -2.964712000
1        2.011518000     -1.103832000      0.140150000
1        0.588033000      0.414443000      0.265596000
1        0.430240000     -1.306016000      1.290030000
6        2.856147000      1.146162000     -0.955429000
25       3.591507000     -0.291980000     -0.103989000
6        3.680468000     -1.089062000     -1.732468000
6        5.204794000      0.417721000     -0.452840000
6        3.420666000      0.522454000      1.799231000
6        4.336065000     -1.955770000      0.907936000
8        2.450348000      1.997658000     -1.594331000
8        3.735491000     -1.480831000     -2.803568000
8        6.185064000      0.897160000     -0.788850000
7        3.163366000     -0.212761000      2.906061000
6        3.162184000      0.552618000      4.052982000
6        2.906545000     -1.631889000      2.884240000
7        3.580651000      1.773228000      2.288732000
6        3.424990000      1.809790000      3.660163000
1        2.981694000      0.136967000      5.028597000
1        3.525413000      2.724089000      4.217621000
6        3.891126000      2.948767000      1.530010000
7        3.932901000     -2.323159000      2.145267000
1        1.939224000     -1.817380000      2.425001000
1        2.909920000     -1.998107000      3.907117000
6        2.838932000      3.740969000      1.070367000
6        5.223818000      3.297632000      1.341782000
6        3.156796000      4.881556000      0.351444000
6        1.411427000      3.374795000      1.353896000
6        5.492028000      4.446750000      0.605681000
6        6.343157000      2.510716000      1.960388000
6        4.476699000      5.243453000      0.097553000
1        2.353670000      5.504758000     -0.026316000
1        6.525155000      4.726133000      0.432743000
6        4.783439000      6.471594000     -0.709937000
1        7.276653000      2.680243000      1.425911000
1        6.495302000      2.819174000      2.998364000
1        6.146020000      1.439646000      1.966157000
1        1.159989000      2.383846000      0.972926000
1        1.212696000      3.364189000      2.428239000
1        0.734272000      4.093735000      0.896226000
1        4.274759000      7.347491000     -0.302493000
1        5.853128000      6.678912000     -0.730738000
1        4.444575000      6.351361000     -1.741461000
7        5.286944000     -2.871623000      0.609296000
6        4.602457000     -3.435758000      2.607261000
6        5.458838000     -3.782450000      1.632608000
1        4.409853000     -3.872500000      3.571295000
6        6.092572000     -2.905364000     -0.575585000
1        6.178773000     -4.579167000      1.568801000
6        7.301085000     -2.216609000     -0.579596000
6        5.671463000     -3.680998000     -1.655106000
6        8.069053000     -2.267131000     -1.737049000
6        7.798333000     -1.485426000      0.634547000
6        6.476051000     -3.707193000     -2.782927000
6        4.398423000     -4.475027000     -1.596668000
6        7.671194000     -2.997525000     -2.847373000
1        9.005251000     -1.721474000     -1.766355000
1        6.994456000     -0.994432000      1.182689000
1        8.283767000     -2.180651000      1.324817000
1        8.530874000     -0.729224000      0.356403000
1        6.158682000     -4.290388000     -3.640308000
1        4.123506000     -4.833782000     -2.587506000
1        4.508569000     -5.344828000     -0.944137000
1        3.567226000     -3.885239000     -1.207668000
6        8.499509000     -3.021123000     -4.099192000
1        9.445167000     -2.497013000     -3.961746000
1        8.719586000     -4.045398000     -4.406226000
1        7.965981000     -2.542215000     -4.923352000
143
5···3H2+, E=-5521.728531, H=-5520.488114, G=-5520.684667
25      -3.859017000     -0.555154000     -0.655605000
6       -4.728465000     -1.667687000     -1.809873000
6       -3.186616000      0.277086000     -2.140066000
1       -2.780733000     -1.894000000     -0.705722000
6       -5.308703000      0.539942000     -0.725192000
8       -5.233558000     -2.292319000     -2.617178000
8       -2.846788000      0.727579000     -3.127584000
8       -6.227375000      1.192763000     -0.882874000
7       -3.621959000     -1.728005000      2.112933000
6       -4.452178000     -1.544851000      1.062642000
6       -4.239212000     -2.387478000      3.153798000
6       -5.496130000     -2.631916000      2.745184000
7       -5.608875000     -2.110293000      1.471286000
1       -6.320339000     -3.121042000      3.233321000
1       -3.733256000     -2.620884000      4.073989000
6       -2.254660000     -1.261659000      2.120796000
6       -6.824813000     -2.172048000      0.715619000
6       -7.038983000     -3.265252000     -0.120447000
6       -7.771392000     -1.164331000      0.884301000
6       -8.221775000     -3.300583000     -0.845156000
6       -8.941558000     -1.247757000      0.142182000
6       -9.178211000     -2.298536000     -0.735220000
1       -8.399808000     -4.133458000     -1.516035000
1       -9.685486000     -0.466272000      0.249429000
6       -7.564533000     -0.043771000      1.862359000
1       -8.200267000      0.805312000      1.615362000
1       -7.819351000     -0.365225000      2.875849000
1       -6.531121000      0.301694000      1.885173000
6       -6.044376000     -4.386166000     -0.216616000
1       -5.017128000     -4.024087000     -0.269493000
1       -6.111177000     -5.037133000      0.659085000
1       -6.235187000     -4.995297000     -1.098827000
6      -10.425245000     -2.334874000     -1.570245000
1      -10.718328000     -3.358816000     -1.803755000
1      -11.257882000     -1.844797000     -1.064680000
1      -10.263312000     -1.814253000     -2.517726000
6       -2.800693000      0.634583000      0.670412000
7       -2.215146000      0.139073000      1.781378000
6       -1.587914000      1.117911000      2.518317000
7       -2.530272000      1.956905000      0.730513000
6       -1.789132000      2.267801000      1.854137000
1       -1.040781000      0.904087000      3.418824000
1       -1.475132000      3.274419000      2.063757000
6       -3.005084000      2.961347000     -0.176198000
1       -1.653720000     -1.815104000      1.400654000
1       -1.841774000     -1.394074000      3.115776000
6       -4.230569000      3.572468000      0.108623000
6       -2.225790000      3.337172000     -1.263319000
6       -4.693037000      4.537667000     -0.768035000
6       -5.009410000      3.220799000      1.343751000
6       -2.735203000      4.315649000     -2.114301000
6       -0.870797000      2.753263000     -1.537446000
6       -3.963378000      4.914998000     -1.893663000
1       -5.649228000      5.009964000     -0.571821000
1       -2.146074000      4.607586000     -2.976650000
6       -4.509333000      5.945208000     -2.839576000
1       -0.812175000      2.379915000     -2.559825000
1       -0.102064000      3.521157000     -1.436787000
1       -0.614608000      1.940316000     -0.861505000
1       -5.076758000      2.143269000      1.494969000
1       -4.535808000      3.640681000      2.234971000
1       -6.022410000      3.616463000      1.285735000
1       -4.790829000      6.856930000     -2.309006000
1       -3.781341000      6.208302000     -3.606749000
1       -5.405332000      5.571888000     -3.340739000
7        0.011668000     -1.571870000     -0.413159000
6        0.253748000     -2.987927000     -0.296267000
1        1.251561000     -3.278771000     -0.669398000
1       -0.484169000     -3.567523000     -0.864984000
1        0.197456000     -3.297975000      0.750695000
6        0.002627000     -1.151927000     -1.795840000
5        0.746484000     -0.708774000      0.551801000
1       -2.251031000     -1.306907000     -0.559834000
1        0.961314000     -1.324225000     -2.304884000
1       -0.217453000     -0.087017000     -1.864702000
1       -0.760128000     -1.696278000     -2.366981000
1        2.076168000     -0.955640000      0.437500000
1        0.548390000      0.472087000      0.392504000
1        0.568426000     -1.053501000      1.711396000
6        2.769124000      1.001432000     -1.003213000
25       3.607107000     -0.304620000     -0.061928000
6        3.544546000     -1.300842000     -1.574198000
6        5.164254000      0.373984000     -0.642444000
6        3.553955000      0.709887000      1.741755000
6        4.468565000     -1.826075000      1.060600000
8        2.289368000      1.767695000     -1.700506000
8        3.514138000     -1.831522000     -2.586067000
8        6.093442000      0.832233000     -1.130300000
7        3.359386000      0.092764000      2.931102000
6        3.396393000      0.973116000      3.991960000
6        3.137877000     -1.326821000      3.053996000
7        3.713186000      2.007930000      2.092241000
6        3.619830000      2.185774000      3.459329000
1        3.269295000      0.658386000      5.012963000
1        3.727695000      3.153917000      3.915522000
6        3.951124000      3.096962000      1.193317000
7        4.164168000     -2.057163000      2.357593000
1        2.168284000     -1.573589000      2.628705000
1        3.169539000     -1.596224000      4.106056000
6        2.858071000      3.831276000      0.737537000
6        5.260431000      3.421828000      0.852129000
6        3.102324000      4.883971000     -0.131202000
6        1.462742000      3.490836000      1.173291000
6        5.453553000      4.476602000     -0.031382000
6        6.434762000      2.704219000      1.452633000
6        4.390519000      5.209933000     -0.540640000
1        2.263499000      5.460115000     -0.506223000
1        6.465466000      4.731884000     -0.325463000
6        4.623061000      6.313903000     -1.531228000
1        7.311315000      2.794554000      0.812771000
1        6.686337000      3.137099000      2.424831000
1        6.236839000      1.644974000      1.610728000
1        1.199991000      2.462500000      0.917873000
1        1.353068000      3.591447000      2.256001000
1        0.742499000      4.155945000      0.699002000
1        3.859943000      7.088967000     -1.451002000
1        5.600002000      6.777640000     -1.390753000
1        4.588037000      5.923640000     -2.551719000
7        5.446457000     -2.730051000      0.811713000
6        4.924718000     -3.066333000      2.908350000
6        5.734021000     -3.494773000      1.925950000
1        4.818468000     -3.383193000      3.930916000
6        6.139012000     -2.914228000     -0.428262000
1        6.487185000     -4.262762000      1.908659000
6        7.338541000     -2.239113000     -0.635262000
6        5.623597000     -3.819705000     -1.352785000
6        7.997936000     -2.448468000     -1.839378000
6        7.931171000     -1.349060000      0.419229000
6        6.320934000     -3.999600000     -2.538185000
6        4.368389000     -4.593668000     -1.070285000
6        7.500650000     -3.314489000     -2.804472000
1        8.925030000     -1.918314000     -2.026997000
1        7.174059000     -0.756601000      0.931628000
1        8.446145000     -1.942953000      1.179218000
1        8.657770000     -0.665573000     -0.017388000
1        5.927385000     -4.688005000     -3.277579000
1        3.990627000     -5.058510000     -1.979966000
1        4.555808000     -5.386782000     -0.341487000
1        3.580163000     -3.960056000     -0.661374000
6        8.204238000     -3.486575000     -4.119474000
1        9.267477000     -3.259443000     -4.035834000
1        8.098769000     -4.504552000     -4.496837000
1        7.780211000     -2.813163000     -4.868915000
66
fac,syn-3H2+, E=-2680.738762, H=-2680.171156, G=-2680.273372
25      -0.001889000     -0.491670000      1.158525000
6        1.260868000      0.359439000      2.176615000
6       -1.254998000      0.330914000      2.212025000
1        0.418839000     -1.797412000      2.231136000
6       -0.014213000      0.972575000      0.068332000
8        1.958090000      0.942211000      2.859939000
8       -1.947026000      0.882416000      2.925765000
8       -0.015047000      1.954200000     -0.503376000
7        1.165443000     -2.847736000     -0.338923000
6        1.365304000     -1.559111000      0.021882000
6        2.199514000     -3.337452000     -1.108402000
6        3.076848000     -2.327989000     -1.234334000
7        2.551810000     -1.253269000     -0.543246000
1        4.018197000     -2.266135000     -1.750710000
1        2.215156000     -4.344190000     -1.487297000
6       -0.009957000     -3.597021000      0.034075000
6        3.216965000      0.015475000     -0.477305000
6        4.125431000      0.240455000      0.555719000
6        2.981274000      0.948926000     -1.482239000
6        4.768339000      1.467945000      0.590894000
6        3.648549000      2.164972000     -1.400923000
6        4.538119000      2.444347000     -0.372582000
1        5.469375000      1.668827000      1.393217000
1        3.469746000      2.910126000     -2.167612000
6        2.079949000      0.648069000     -2.645458000
1        1.774183000      1.566814000     -3.144093000
1        2.597658000      0.027516000     -3.381646000
1        1.179563000      0.109794000     -2.348737000
6        4.425507000     -0.815491000      1.580332000
1        3.521585000     -1.305889000      1.943334000
1        5.067083000     -1.594183000      1.159724000
1        4.942938000     -0.385022000      2.436349000
6        5.229792000      3.773654000     -0.284683000
1        6.290713000      3.651800000     -0.060041000
1        5.139140000      4.333815000     -1.215157000
1        4.794999000      4.379329000      0.514237000
6       -1.387559000     -1.562476000      0.046641000
7       -1.196870000     -2.853130000     -0.310820000
6       -2.243207000     -3.343393000     -1.063388000
7       -2.580178000     -1.254834000     -0.504845000
6       -3.118427000     -2.331316000     -1.182884000
1       -2.267707000     -4.352224000     -1.436198000
1       -4.066257000     -2.268282000     -1.687145000
6       -3.224550000      0.025616000     -0.461304000
1        0.003816000     -3.799153000      1.104542000
1       -0.014022000     -4.539587000     -0.506434000
6       -2.966543000      0.936706000     -1.485112000
6       -4.128531000      0.288111000      0.562760000
6       -3.607240000      2.164689000     -1.428883000
6       -2.065214000      0.593262000     -2.636680000
6       -4.745711000      1.532919000      0.574395000
6       -4.461438000     -0.743915000      1.601415000
6       -4.492725000      2.483945000     -0.404766000
1       -3.412330000      2.893426000     -2.207812000
1       -5.442849000      1.762635000      1.371937000
6       -5.147503000      3.834055000     -0.364205000
1       -4.937492000     -0.281969000      2.465034000
1       -5.154653000     -1.487155000      1.198784000
1       -3.578209000     -1.281705000      1.947650000
1       -1.176191000      0.046109000     -2.321733000
1       -2.589538000     -0.035513000     -3.361057000
1       -1.740580000      1.494662000     -3.154599000
1       -5.565930000      4.097556000     -1.337116000
1       -5.949360000      3.867501000      0.373029000
1       -4.420450000      4.606660000     -0.103060000
1       -0.381646000     -1.801700000      2.242954000
66
fac,anti-3H2+, E=-2680.741118, H=-2680.17321, G=-2680.27605
25      -0.017949000     -0.357447000      0.896323000
6       -1.284803000      0.543361000      1.864512000
6        1.227585000      0.651342000      1.797831000
1       -0.360512000      0.982690000     -0.166268000
6        0.049042000     -1.593826000      2.219594000
8       -1.982422000      1.113880000      2.557657000
8        1.897956000      1.304923000      2.441603000
8        0.103677000     -2.329536000      3.087143000
7        1.170164000     -2.682089000     -0.646772000
6        1.368543000     -1.418589000     -0.209673000
6        2.219441000     -3.132783000     -1.419523000
6        3.104290000     -2.122986000     -1.469183000
7        2.569114000     -1.086695000     -0.728418000
1        4.058298000     -2.037387000     -1.958304000
1        2.240074000     -4.117205000     -1.852884000
6       -0.020391000     -3.441795000     -0.346764000
6        3.240549000      0.169976000     -0.564584000
6        4.164955000      0.289305000      0.475879000
6        2.988376000      1.202805000     -1.459660000
6        4.832589000      1.493729000      0.609882000
6        3.677322000      2.398491000     -1.274916000
6        4.600129000      2.561632000     -0.254083000
1        5.548008000      1.610486000      1.416269000
1        3.488702000      3.218247000     -1.959401000
6        2.039936000      1.063583000     -2.617541000
1        1.425904000      1.959083000     -2.720300000
1        2.593994000      0.943008000     -3.551474000
1        1.378337000      0.203957000     -2.521638000
6        4.402637000     -0.842382000      1.433231000
1        3.475942000     -1.156152000      1.920365000
1        4.811245000     -1.719079000      0.925870000
1        5.104829000     -0.545961000      2.210498000
6        5.331085000      3.858782000     -0.065096000
1        6.411186000      3.700113000     -0.058029000
1        5.096820000      4.568405000     -0.858176000
1        5.063692000      4.317130000      0.889527000
6       -1.394704000     -1.415758000     -0.227344000
7       -1.193069000     -2.671853000     -0.681112000
6       -2.214986000     -3.097315000     -1.503214000
7       -2.572500000     -1.062064000     -0.783606000
6       -3.088382000     -2.077959000     -1.565681000
1       -2.227783000     -4.072591000     -1.957084000
1       -4.024118000     -1.974895000     -2.085944000
6       -3.243985000      0.191130000     -0.595619000
1       -0.037885000     -3.704120000      0.709440000
1       -0.015246000     -4.352117000     -0.939184000
6       -2.950209000      1.254923000     -1.441981000
6       -4.195483000      0.283790000      0.420620000
6       -3.612462000      2.457812000     -1.219242000
6       -1.995231000      1.116925000     -2.592824000
6       -4.838775000      1.498385000      0.592576000
6       -4.501663000     -0.888566000      1.306179000
6       -4.553127000      2.599578000     -0.209146000
1       -3.388673000      3.302859000     -1.860510000
1       -5.573517000      1.594646000      1.384227000
6       -5.263569000      3.902477000      0.015192000
1       -5.196025000     -0.603369000      2.094608000
1       -4.952827000     -1.706911000      0.740478000
1       -3.599650000     -1.282961000      1.779313000
1       -1.163361000      0.451813000     -2.366605000
1       -2.506307000      0.707684000     -3.468053000
1       -1.591734000      2.088559000     -2.876343000
1       -4.878911000      4.685121000     -0.638227000
1       -6.333706000      3.797853000     -0.177499000
1       -5.150834000      4.235021000      1.048779000
1        0.250879000      0.610617000     -0.519933000
77
5, E=-2840.958519, H=-2840.289929, G=-2840.41068
7       -0.472878000      4.013391000     -1.840359000
6       -1.904796000      4.156613000     -1.855475000
1       -2.423527000      3.205644000     -2.057785000
1       -2.222583000      4.865951000     -2.629695000
1       -2.254633000      4.528546000     -0.891222000
6        0.067470000      3.632383000     -3.118749000
5        0.199802000      3.649318000     -0.611468000
1       -0.273240000      2.637166000     -3.446090000
1        1.156569000      3.613787000     -3.075086000
1       -0.231253000      4.345272000     -3.897394000
1       -0.082021000      2.223369000     -0.248534000
1        1.409077000      3.618463000     -0.645933000
1       -0.297416000      4.143901000      0.379456000
6        1.231683000      0.699539000     -1.599136000
25       0.012256000      0.542205000     -0.275044000
6       -1.236392000      0.533796000     -1.578085000
6        0.101030000     -1.246288000     -0.408984000
6        1.411358000      0.742649000      1.230734000
6       -1.353772000      0.631594000      1.268410000
8        1.927712000      0.779570000     -2.503351000
8       -1.941772000      0.484487000     -2.479144000
8        0.155375000     -2.371054000     -0.635142000
7        1.195756000      1.461368000      2.356249000
6        2.269025000      1.426404000      3.220160000
6       -0.012875000      2.213471000      2.578711000
7        2.660336000      0.249535000      1.420041000
6        3.197877000      0.660400000      2.625265000
1        2.274624000      1.948818000      4.160507000
1        4.184385000      0.366921000      2.937227000
6        3.380203000     -0.589993000      0.512209000
7       -1.168315000      1.373754000      2.384662000
1       -0.050260000      3.045186000      1.879886000
1       -0.014294000      2.578055000      3.602053000
6        4.217719000      0.006220000     -0.427391000
6        3.262128000     -1.971813000      0.634338000
6        4.912500000     -0.826970000     -1.293359000
6        4.377784000      1.497541000     -0.493021000
6        3.974824000     -2.763606000     -0.255946000
6        2.429078000     -2.592084000      1.718627000
6        4.794628000     -2.209811000     -1.231105000
1        5.556242000     -0.381526000     -2.043633000
1        3.882688000     -3.841830000     -0.186382000
6        5.514167000     -3.085110000     -2.217158000
1        2.214990000     -3.635691000      1.491619000
1        2.957046000     -2.558748000      2.675714000
1        1.480942000     -2.072810000      1.853504000
1        3.420268000      2.016965000     -0.442269000
1        4.985118000      1.860184000      0.340706000
1        4.871772000      1.791035000     -1.418322000
1        6.449125000     -2.629557000     -2.545899000
1        5.740269000     -4.063691000     -1.791769000
1        4.897516000     -3.246737000     -3.105315000
7       -2.549802000      0.034222000      1.495146000
6       -2.208811000      1.249078000      3.280293000
6       -3.085874000      0.403727000      2.714636000
1       -2.231709000      1.772424000      4.219971000
6       -3.218032000     -0.869503000      0.609708000
1       -4.033733000      0.028456000      3.057222000
6       -2.980711000     -2.236401000      0.735654000
6       -4.121422000     -0.353316000     -0.314519000
6       -3.646275000     -3.090873000     -0.131623000
6       -2.062865000     -2.774635000      1.794926000
6       -4.766672000     -1.247892000     -1.158284000
6       -4.398673000      1.119910000     -0.392205000
6       -4.534101000     -2.614870000     -1.089325000
1       -3.461321000     -4.157118000     -0.060877000
1       -1.143976000     -2.193766000      1.870289000
1       -2.545036000     -2.747296000      2.775859000
1       -1.793827000     -3.808557000      1.582700000
1       -5.460056000     -0.862304000     -1.897290000
1       -4.920813000      1.365515000     -1.315959000
1       -5.024354000      1.443787000      0.443827000
1       -3.481815000      1.708644000     -0.354936000
6       -5.198848000     -3.559735000     -2.048940000
1       -5.448084000     -4.506308000     -1.567009000
1       -6.113924000     -3.132867000     -2.460657000
1       -4.532516000     -3.783465000     -2.886305000
77
3H···BH2NMe2, E=-2840.961504, H=-2840.292013, G=-2840.412386 
7       -1.105091000      4.378866000     -1.590654000
6       -2.549536000      4.374601000     -1.503438000
1       -2.959268000      3.438492000     -1.896274000
1       -2.979242000      5.198385000     -2.084236000
1       -2.861078000      4.482023000     -0.465833000
6       -0.611903000      4.218864000     -2.942604000
5       -0.276496000      4.402780000     -0.479281000
1       -0.945915000      3.267783000     -3.369212000
1        0.475795000      4.236578000     -2.947096000
1       -0.979189000      5.024428000     -3.588137000
1       -0.125220000      2.089712000      0.039302000
1        0.912420000      4.390813000     -0.624127000
1       -0.767150000      4.542067000      0.607843000
6        1.182987000      1.042286000     -1.472822000
25       0.029013000      0.517178000     -0.205392000
6       -1.259912000      0.739314000     -1.426144000
6        0.196846000     -1.226375000     -0.632622000
6        1.434370000      0.651098000      1.276788000
6       -1.292831000      0.386413000      1.346224000
8        1.842524000      1.425698000     -2.331315000
8       -2.020663000      0.919702000     -2.269460000
8        0.288755000     -2.293209000     -1.056049000
7        1.209500000      1.291068000      2.449685000
6        2.301581000      1.254223000      3.291298000
6       -0.032778000      1.966728000      2.718622000
7        2.710663000      0.208821000      1.413489000
6        3.253165000      0.571360000      2.633286000
1        2.302496000      1.714848000      4.263561000
1        4.257865000      0.307302000      2.911975000
6        3.436312000     -0.538538000      0.433522000
7       -1.136849000      1.067764000      2.507846000
1       -0.128744000      2.810846000      2.034895000
1       -0.038642000      2.303283000      3.751968000
6        4.261668000      0.145269000     -0.456207000
6        3.323312000     -1.925649000      0.424887000
6        4.946481000     -0.599536000     -1.406393000
6        4.432052000      1.634853000     -0.374819000
6        4.026948000     -2.627968000     -0.544370000
6        2.494571000     -2.643816000      1.449745000
6        4.831682000     -1.982668000     -1.474103000
1        5.579238000     -0.082412000     -2.119541000
1        3.936547000     -3.708099000     -0.577002000
6        5.538763000     -2.756558000     -2.549958000
1        2.320872000     -3.677111000      1.151971000
1        3.000984000     -2.652374000      2.418957000
1        1.527102000     -2.164132000      1.594197000
1        3.484903000      2.147290000     -0.208740000
1        5.096881000      1.902910000      0.451046000
1        4.868899000      2.022755000     -1.294096000
1        6.518346000     -2.329471000     -2.770281000
1        5.676346000     -3.800446000     -2.265853000
1        4.958777000     -2.739807000     -3.476491000
7       -2.451070000     -0.292743000      1.548282000
6       -2.156222000      0.825896000      3.404975000
6       -2.990495000     -0.032374000      2.795234000
1       -2.196277000      1.283332000      4.377914000
6       -3.072151000     -1.169754000      0.605153000
1       -3.909250000     -0.484195000      3.124947000
6       -2.700052000     -2.511129000      0.583782000
6       -4.056627000     -0.658936000     -0.236805000
6       -3.314778000     -3.339813000     -0.344854000
6       -1.689559000     -3.052608000      1.552336000
6       -4.645920000     -1.526478000     -1.146255000
6       -4.484000000      0.778185000     -0.154684000
6       -4.280627000     -2.864437000     -1.222812000
1       -3.023561000     -4.383492000     -0.388093000
1       -0.824506000     -2.396029000      1.639893000
1       -2.123946000     -3.153395000      2.550758000
1       -1.340072000     -4.035062000      1.237252000
1       -5.402269000     -1.141580000     -1.821465000
1       -5.023807000      1.070277000     -1.054686000
1       -5.146228000      0.939125000      0.700435000
1       -3.633205000      1.449002000     -0.037112000
6       -4.889772000     -3.767217000     -2.257234000
1       -4.890476000     -4.807285000     -1.928564000
1       -5.917250000     -3.478691000     -2.483443000
1       -4.321465000     -3.716407000     -3.189759000


