.. raw:: html

    <meta http-equiv="X-UA-Compatible" content="chrome=1">
    <link rel="stylesheet" href="http://hub.chemdoodle.com/cwc/latest/ChemDoodleWeb.css" type="text/css">
    <script type="text/javascript" src="http://hub.chemdoodle.com/cwc/latest/ChemDoodleWeb-libs.js"></script>
    <script type="text/javascript" src="http://hub.chemdoodle.com/cwc/latest/ChemDoodleWeb.js"></script>
    
    <script>
      ChemDoodle.default_atoms_useJMOLColors = true;
      ChemDoodle.default_atoms_circles_2D = true;
      ChemDoodle.default_atoms_circleDiameter_2D = 0.7;
      ChemDoodle.default_atoms_circleBorderWidth_2D = 0.05;
      ChemDoodle.default_bonds_width_2D = 0.10;
      ChemDoodle.default_shapes_lineWidth_2D = 0.1;
      ChemDoodle.default_shapes_arrowLength_2D = 0.07;
    </script>


:srcefpfrag:`2aminopyridine`
""""""""""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('13\ncomment\nN         -0.297712    -1.170382     0.001714\nC         -0.912531     0.026013     0.004723\nC         -0.175714     1.226496     0.003700\nC          1.204216     1.176210     0.000547\nC          1.842683    -0.065832    -0.001280\nC          1.045154    -1.196712     0.000533\nH         -0.697132     2.173907     0.003778\nH          1.778223     2.092763     0.001427\nH          2.918377    -0.152929    -0.000909\nH          1.493951    -2.183173     0.004591\nN         -2.277071     0.027597    -0.043650\nH         -2.727502     0.885639     0.221497\nH         -2.756811    -0.823399     0.254372\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('2aminopyridine_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   2-aminopyridine, S22 Complex Elec.: 6-31G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   N         -0.297712    -1.170382     0.001714
   C         -0.912531     0.026013     0.004723
   C         -0.175714     1.226496     0.003700
   C          1.204216     1.176210     0.000547
   C          1.842683    -0.065832    -0.001280
   C          1.045154    -1.196712     0.000533
   H         -0.697132     2.173907     0.003778
   H          1.778223     2.092763     0.001427
   H          2.918377    -0.152929    -0.000909
   H          1.493951    -2.183173     0.004591
   N         -2.277071     0.027597    -0.043650
   H         -2.727502     0.885639     0.221497
   H         -2.756811    -0.823399     0.254372


----

:srcefpfrag:`pyrazine`
""""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('10\ncomment\nC          0.696140    -1.130872    -0.001974\nC         -0.696140    -1.130872    -0.001974\nN         -1.414480     0.000953     0.003286\nC         -0.696730     1.129848    -0.001397\nC          0.696730     1.129848    -0.001397\nN          1.414480     0.000953     0.003286\nH          1.247280    -2.062705    -0.000861\nH         -1.247280    -2.062705    -0.000861\nH         -1.247560     2.061660    -0.004657\nH          1.247560     2.061660    -0.004657\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('pyrazine_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   Pyrazine Elec.: 6-31G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   C          0.696140    -1.130872    -0.001974
   C         -0.696140    -1.130872    -0.001974
   N         -1.414480     0.000953     0.003286
   C         -0.696730     1.129848    -0.001397
   C          0.696730     1.129848    -0.001397
   N          1.414480     0.000953     0.003286
   H          1.247280    -2.062705    -0.000861
   H         -1.247280    -2.062705    -0.000861
   H         -1.247560     2.061660    -0.004657
   H          1.247560     2.061660    -0.004657


----

:srcefpfrag:`phenol`
""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('13\ncomment\nC         -0.916997    -0.003850     0.000000\nC         -0.216641    -1.208924     0.000000\nC          1.176611    -1.202006     0.000000\nC          1.874269     0.002563     0.000000\nC          1.166193     1.203675     0.000000\nC         -0.224514     1.205644     0.000000\nO         -2.283318     0.056000     0.000000\nH         -2.621973    -0.845239     0.000000\nH         -0.757484    -2.147764     0.000000\nH          1.711976    -2.141562     0.000000\nH          2.954799     0.006025     0.000000\nH          1.696953     2.145764     0.000000\nH         -0.787062     2.128534     0.000000\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('phenol_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   Phenol Elec.: 6-31G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   C         -0.916997    -0.003850     0.000000
   C         -0.216641    -1.208924     0.000000
   C          1.176611    -1.202006     0.000000
   C          1.874269     0.002563     0.000000
   C          1.166193     1.203675     0.000000
   C         -0.224514     1.205644     0.000000
   O         -2.283318     0.056000     0.000000
   H         -2.621973    -0.845239     0.000000
   H         -0.757484    -2.147764     0.000000
   H          1.711976    -2.141562     0.000000
   H          2.954799     0.006025     0.000000
   H          1.696953     2.145764     0.000000
   H         -0.787062     2.128534     0.000000


----

:srcefpfrag:`pyridone`
""""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('12\ncomment\nO         -2.242413    -0.023741    -0.004502\nN         -0.264207     1.117772     0.005036\nC          1.171258    -1.194422     0.000846\nC          1.847365     0.047728    -0.003389\nC          1.088474     1.183810    -0.001402\nC         -1.002652    -0.057887     0.000815\nC         -0.196628    -1.250542     0.003061\nH          1.740815    -2.114468     0.000629\nH          2.923048     0.113247    -0.008063\nH          1.510672     2.178411    -0.005974\nH         -0.724612    -2.192307     0.003870\nH         -0.813109     1.998495     0.011847\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('pyridone_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   2-pyridoxine, S22 Complex Elec.: 6-31G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   O         -2.242413    -0.023741    -0.004502
   N         -0.264207     1.117772     0.005036
   C          1.171258    -1.194422     0.000846
   C          1.847365     0.047728    -0.003389
   C          1.088474     1.183810    -0.001402
   C         -1.002652    -0.057887     0.000815
   C         -0.196628    -1.250542     0.003061
   H          1.740815    -2.114468     0.000629
   H          2.923048     0.113247    -0.008063
   H          1.510672     2.178411    -0.005974
   H         -0.724612    -2.192307     0.003870
   H         -0.813109     1.998495     0.011847


----

:srcefpfrag:`adenine-wc`
""""""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('15\ncomment\nN          1.946697    -0.459208     0.002694\nC          1.211505     0.664598     0.000648\nC         -0.190020     0.525984     0.000085\nC         -0.684328    -0.778091    -0.001247\nN          0.023373    -1.915426    -0.001448\nC          1.328477    -1.659339     0.001164\nN         -1.200813     1.458758     0.001843\nC         -2.297901     0.720321     0.001175\nN         -2.048907    -0.624562    -0.000942\nN          1.818193     1.859760    -0.009631\nH          1.995293    -2.512331     0.002475\nH         -3.302020     1.110149     0.002177\nH         -2.725592    -1.369501    -0.001541\nH          2.830565     1.920513     0.043317\nH          1.247354     2.683679     0.035843\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('adenine-wc_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   Adenine, S22 WC Dimer Elec.: 6-31G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   N          1.946697    -0.459208     0.002694
   C          1.211505     0.664598     0.000648
   C         -0.190020     0.525984     0.000085
   C         -0.684328    -0.778091    -0.001247
   N          0.023373    -1.915426    -0.001448
   C          1.328477    -1.659339     0.001164
   N         -1.200813     1.458758     0.001843
   C         -2.297901     0.720321     0.001175
   N         -2.048907    -0.624562    -0.000942
   N          1.818193     1.859760    -0.009631
   H          1.995293    -2.512331     0.002475
   H         -3.302020     1.110149     0.002177
   H         -2.725592    -1.369501    -0.001541
   H          2.830565     1.920513     0.043317
   H          1.247354     2.683679     0.035843


----

:srcefpfrag:`dcm`
"""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('5\ncomment\nC          0.000001    -0.801518    -0.000010\nH          0.000001    -1.404844     0.886898\nH         -0.000001    -1.405115    -0.886674\nCL         1.467770     0.178018    -0.000002\nCL        -1.467770     0.178018    -0.000002\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('dcm_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

             FRAGNAMEEFP GENERATED AT Wed Jul 18 14:30:26 2012
    $DCM
   EFP DATA FOR FRAGNAME SCFTYP=RHF     ... GENERATED WITH BASIS SET=XXX




Full Geometry in Angstroms ::

   C          0.000001    -0.801518    -0.000010
   H          0.000001    -1.404844     0.886898
   H         -0.000001    -1.405115    -0.886674
   CL         1.467770     0.178018    -0.000002
   CL        -1.467770     0.178018    -0.000002


----

:srcefpfrag:`pentane`
"""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('17\ncomment\nC          0.000000     2.533200     0.334434\nH         -0.879710     2.565090     0.977044\nH          0.879710     2.565090     0.977044\nH          0.000000     3.433960    -0.277306\nC          0.000000     1.271780    -0.519136\nH          0.874580     1.269170    -1.173596\nH         -0.874580     1.269170    -1.173596\nC          0.000000     0.000000     0.318304\nH          0.875270     0.000000     0.974624\nH         -0.875270     0.000000     0.974624\nC          0.000000    -1.271780    -0.519136\nH          0.874580    -1.269170    -1.173596\nH         -0.874580    -1.269170    -1.173596\nC          0.000000    -2.533200     0.334434\nH         -0.879710    -2.565090     0.977044\nH          0.000000    -3.433960    -0.277306\nH          0.879710    -2.565090     0.977044\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('pentane_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   Pentane, S66, Elec.: 6-31+G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   C          0.000000     2.533200     0.334434
   H         -0.879710     2.565090     0.977044
   H          0.879710     2.565090     0.977044
   H          0.000000     3.433960    -0.277306
   C          0.000000     1.271780    -0.519136
   H          0.874580     1.269170    -1.173596
   H         -0.874580     1.269170    -1.173596
   C          0.000000     0.000000     0.318304
   H          0.875270     0.000000     0.974624
   H         -0.875270     0.000000     0.974624
   C          0.000000    -1.271780    -0.519136
   H          0.874580    -1.269170    -1.173596
   H         -0.874580    -1.269170    -1.173596
   C          0.000000    -2.533200     0.334434
   H         -0.879710    -2.565090     0.977044
   H          0.000000    -3.433960    -0.277306
   H          0.879710    -2.565090     0.977044


----

:srcefpfrag:`thymine-wc`
""""""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('15\ncomment\nN         -1.107052    -1.237551    -0.000444\nC          0.232428    -1.528255    -0.000172\nC          1.179726    -0.564194     0.000001\nC          0.737089     0.822586    -0.000260\nN         -0.631886     1.017361    -0.001470\nC         -1.612422     0.050836    -0.000138\nC          2.646037    -0.841169     0.000415\nO          1.513440     1.779919     0.000594\nO         -2.806912     0.289393     0.001180\nH         -1.798058    -1.969059     0.000258\nH         -0.969551     2.003107    -0.001666\nH          0.482619    -2.579865     0.000083\nH          3.119129    -0.396887    -0.873926\nH          3.118566    -0.397012     0.875117\nH          2.839304    -1.911955     0.000403\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('thymine-wc_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   Thymine, S22 WC Dimer Elec.: 6-31G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   N         -1.107052    -1.237551    -0.000444
   C          0.232428    -1.528255    -0.000172
   C          1.179726    -0.564194     0.000001
   C          0.737089     0.822586    -0.000260
   N         -0.631886     1.017361    -0.001470
   C         -1.612422     0.050836    -0.000138
   C          2.646037    -0.841169     0.000415
   O          1.513440     1.779919     0.000594
   O         -2.806912     0.289393     0.001180
   H         -1.798058    -1.969059     0.000258
   H         -0.969551     2.003107    -0.001666
   H          0.482619    -2.579865     0.000083
   H          3.119129    -0.396887    -0.873926
   H          3.118566    -0.397012     0.875117
   H          2.839304    -1.911955     0.000403


----

:srcefpfrag:`c2h5oh`
""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('9\ncomment\nC         -1.270523     0.250209     0.013482\nC          0.014745    -0.557291    -0.030369\nO          1.161120     0.243635     0.058487\nH         -2.133098    -0.406516    -0.022769\nH         -1.334218     0.928151    -0.832514\nH         -1.321263     0.837360     0.922331\nH          0.060238    -1.232834     0.813290\nH          0.046243    -1.164406    -0.931998\nH          1.206620     0.827957    -0.675504\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('c2h5oh_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

             FRAGNAMEEFP GENERATED AT Wed Jul 18 11:34:09 2012
    $C2H5OH
   EFP DATA FOR FRAGNAME SCFTYP=RHF     ... GENERATED WITH BASIS SET=XXX




Full Geometry in Angstroms ::

   C         -1.270523     0.250209     0.013482
   C          0.014745    -0.557291    -0.030369
   O          1.161120     0.243635     0.058487
   H         -2.133098    -0.406516    -0.022769
   H         -1.334218     0.928151    -0.832514
   H         -1.321263     0.837360     0.922331
   H          0.060238    -1.232834     0.813290
   H          0.046243    -1.164406    -0.931998
   H          1.206620     0.827957    -0.675504


----

:srcefpfrag:`acetone`
"""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('10\ncomment\nC         -1.285598    -0.688680     0.000011\nC          0.000000     0.106222     0.000002\nC          1.285605    -0.688669    -0.000016\nO         -0.000007     1.291739     0.000000\nH         -2.133453    -0.021018    -0.000541\nH         -1.325618    -1.330608     0.873525\nH         -1.325183    -1.331262    -0.873061\nH          2.133453    -0.020997    -0.000449\nH          1.325147    -1.331335    -0.873014\nH          1.325680    -1.330511     0.873573\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('acetone_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

             FRAGNAMEEFP GENERATED AT Wed Jul 18 13:43:09 2012
    $ACETONE
   EFP DATA FOR FRAGNAME SCFTYP=RHF     ... GENERATED WITH BASIS SET=XXX




Full Geometry in Angstroms ::

   C         -1.285598    -0.688680     0.000011
   C          0.000000     0.106222     0.000002
   C          1.285605    -0.688669    -0.000016
   O         -0.000007     1.291739     0.000000
   H         -2.133453    -0.021018    -0.000541
   H         -1.325618    -1.330608     0.873525
   H         -1.325183    -1.331262    -0.873061
   H          2.133453    -0.020997    -0.000449
   H          1.325147    -1.331335    -0.873014
   H          1.325680    -1.330511     0.873573


----

:srcefpfrag:`ethane`
""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('8\ncomment\nC         -0.762615     0.000001     0.000000\nC          0.762622     0.000002     0.000000\nH         -1.154948    -1.010792    -0.000154\nH         -1.154973     0.505513    -0.875291\nH         -1.154973     0.505245     0.875445\nH          1.154917     1.010805     0.000154\nH          1.154946    -0.505267    -0.875444\nH          1.154946    -0.505535     0.875290\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('ethane_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

             FRAGNAMEEFP GENERATED AT Tue Apr 30 16:36:03 2013
    $ETHANE
   EFP DATA FOR FRAGNAME SCFTYP=RHF     ... GENERATED WITH BASIS SET=XXX




Full Geometry in Angstroms ::

   C         -0.762615     0.000001     0.000000
   C          0.762622     0.000002     0.000000
   H         -1.154948    -1.010792    -0.000154
   H         -1.154973     0.505513    -0.875291
   H         -1.154973     0.505245     0.875445
   H          1.154917     1.010805     0.000154
   H          1.154946    -0.505267    -0.875444
   H          1.154946    -0.505535     0.875290


----

:srcefpfrag:`dmso`
""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('10\ncomment\nC         -1.351465    -0.848122     0.222043\nS         -0.000001     0.139397    -0.408502\nC          1.351490    -0.848085     0.222043\nO         -0.000022     1.383228     0.354940\nH         -2.266866    -0.340402    -0.045273\nH         -1.275457    -0.919582     1.298559\nH         -1.332873    -1.829381    -0.234075\nH          2.266876    -0.340333    -0.045265\nH          1.332930    -1.829340    -0.234080\nH          1.275483    -0.919549     1.298560\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('dmso_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

             FRAGNAMEEFP GENERATED AT Wed Jul 18 14:07:02 2012
    $DMSO
   EFP DATA FOR FRAGNAME SCFTYP=RHF     ... GENERATED WITH BASIS SET=XXX




Full Geometry in Angstroms ::

   C         -1.351465    -0.848122     0.222043
   S         -0.000001     0.139397    -0.408502
   C          1.351490    -0.848085     0.222043
   O         -0.000022     1.383228     0.354940
   H         -2.266866    -0.340402    -0.045273
   H         -1.275457    -0.919582     1.298559
   H         -1.332873    -1.829381    -0.234075
   H          2.266876    -0.340333    -0.045265
   H          1.332930    -1.829340    -0.234080
   H          1.275483    -0.919549     1.298560


----

:srcefpfrag:`aceticacid-gp`
"""""""""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('8\ncomment\nC          0.039926    -0.101371     0.000000\nO          0.671568    -1.131236     0.000000\nO          0.631656     1.119162     0.000000\nH          1.583763     0.941625     0.000000\nC         -1.452898     0.022190     0.000000\nH         -1.897231    -0.965551     0.000000\nH         -1.772814     0.579167     0.877400\nH         -1.772814     0.579167    -0.877400\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('aceticacid-gp_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   Acetic acid, gas phase monomer, S66, Elec.: 6-31+G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   C          0.039926    -0.101371     0.000000
   O          0.671568    -1.131236     0.000000
   O          0.631656     1.119162     0.000000
   H          1.583763     0.941625     0.000000
   C         -1.452898     0.022190     0.000000
   H         -1.897231    -0.965551     0.000000
   H         -1.772814     0.579167     0.877400
   H         -1.772814     0.579167    -0.877400


----

:srcefpfrag:`ethene`
""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('6\ncomment\nC         -0.667396     0.000087     0.000000\nC          0.667396     0.000087     0.000000\nH         -1.233788     0.923077     0.000000\nH          1.233788     0.923077     0.000000\nH         -1.231016    -0.924113     0.000000\nH          1.231016    -0.924113     0.000000\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('ethene_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   Ethylene (ethene)  Elec.: 6-31+G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   C         -0.667396     0.000087     0.000000
   C          0.667396     0.000087     0.000000
   H         -1.233788     0.923077     0.000000
   H          1.233788     0.923077     0.000000
   H         -1.231016    -0.924113     0.000000
   H          1.231016    -0.924113     0.000000


----

:srcefpfrag:`methane`
"""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('5\ncomment\nC          0.000000     0.000000     0.000000\nH          0.626700     0.626700     0.626700\nH         -0.626700    -0.626700     0.626700\nH         -0.626700     0.626700    -0.626700\nH          0.626700    -0.626700    -0.626700\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('methane_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   Methane Elec.: 6-31+G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   C          0.000000     0.000000     0.000000
   H          0.626700     0.626700     0.626700
   H         -0.626700    -0.626700     0.626700
   H         -0.626700     0.626700    -0.626700
   H          0.626700    -0.626700    -0.626700


----

:srcefpfrag:`methylamine`
"""""""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('7\ncomment\nN         -0.721090     0.000000     0.073284\nH         -1.089325     0.805920    -0.414424\nH         -1.089325    -0.805920    -0.414424\nC          0.738880     0.000000    -0.013895\nH          1.127039    -0.875000     0.502646\nH          1.145923     0.000000    -1.029223\nH          1.127039     0.875000     0.502646\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('methylamine_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   Methylamine, S66, Elec.: 6-31+G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   N         -0.721090     0.000000     0.073284
   H         -1.089325     0.805920    -0.414424
   H         -1.089325    -0.805920    -0.414424
   C          0.738880     0.000000    -0.013895
   H          1.127039    -0.875000     0.502646
   H          1.145923     0.000000    -1.029223
   H          1.127039     0.875000     0.502646


----

:srcefpfrag:`h2o`
"""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('3\ncomment\nO          0.000000     0.063030     0.000000\nH         -0.752652    -0.500166     0.000000\nH          0.752652    -0.500166     0.000000\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('h2o_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

             FRAGNAMEEFP GENERATED AT Tue Mar 27 16:14:27 2012
    $H2O
   EFP DATA FOR FRAGNAME SCFTYP=RHF   ... GENERATED WITH BASIS SET=6-311++G(3df,2p)




Full Geometry in Angstroms ::

   O          0.000000     0.063030     0.000000
   H         -0.752652    -0.500166     0.000000
   H          0.752652    -0.500166     0.000000


----

:srcefpfrag:`ch4`
"""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('5\ncomment\nC         -0.000007    -0.000002     0.000023\nH          0.559197    -0.843228     0.384108\nH         -1.038888    -0.094506     0.288197\nH          0.074416     0.020487    -1.079492\nH          0.405361     0.917269     0.406907\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('ch4_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

             FRAGNAMEEFP GENERATED AT Wed Jul 18 11:27:40 2012
    $CH4
   EFP DATA FOR FRAGNAME SCFTYP=RHF     ... GENERATED WITH BASIS SET=XXX




Full Geometry in Angstroms ::

   C         -0.000007    -0.000002     0.000023
   H          0.559197    -0.843228     0.384108
   H         -1.038888    -0.094506     0.288197
   H          0.074416     0.020487    -1.079492
   H          0.405361     0.917269     0.406907


----

:srcefpfrag:`hydrogencyanide`
"""""""""""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('4\ncomment\nN         -0.602008     0.000025     0.000000\nC          0.565331    -0.000061     0.000000\nH          1.633210     0.000379     0.000000\nD          3.633210     0.000379     0.000000\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('hydrogencyanide_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   Hydrogen cyanide Elec.: 6-31+G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   N         -0.602008     0.000025     0.000000
   C          0.565331    -0.000061     0.000000
   H          1.633210     0.000379     0.000000
   D          3.633210     0.000379     0.000000


----

:srcefpfrag:`acetamide-gp`
""""""""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('9\ncomment\nC          0.043961     0.085203    -0.005602\nO          0.471547     1.227060     0.003308\nN          0.868937    -1.004398    -0.020023\nH          1.850976    -0.843990     0.117452\nH          0.508877    -1.928314     0.122079\nC         -1.431795    -0.238820     0.000340\nH         -1.769813    -0.327018     1.031932\nH         -1.652592    -1.169599    -0.517030\nH         -1.969844     0.579150    -0.466069\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('acetamide-gp_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   Acetamide, S66 gas phase monomer, Elec.: 6-31+G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   C          0.043961     0.085203    -0.005602
   O          0.471547     1.227060     0.003308
   N          0.868937    -1.004398    -0.020023
   H          1.850976    -0.843990     0.117452
   H          0.508877    -1.928314     0.122079
   C         -1.431795    -0.238820     0.000340
   H         -1.769813    -0.327018     1.031932
   H         -1.652592    -1.169599    -0.517030
   H         -1.969844     0.579150    -0.466069


----

:srcefpfrag:`ch3oh`
"""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('6\ncomment\nC         -0.717119     0.013446    -0.000001\nO          0.678634    -0.063043    -0.000001\nH         -1.094134     0.520396     0.883227\nH         -1.094993    -0.998593    -0.000048\nH         -1.094156     0.520490    -0.883163\nH          1.051482     0.798141     0.000002\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('ch3oh_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

             FRAGNAMEEFP GENERATED AT Fri Jun  8 14:12:58 2012
    $CH3OH
   EFP DATA FOR FRAGNAME SCFTYP=RHF     ... GENERATED WITH BASIS SET=XXX




Full Geometry in Angstroms ::

   C         -0.717119     0.013446    -0.000001
   O          0.678634    -0.063043    -0.000001
   H         -1.094134     0.520396     0.883227
   H         -1.094993    -0.998593    -0.000048
   H         -1.094156     0.520490    -0.883163
   H          1.051482     0.798141     0.000002


----

:srcefpfrag:`ccl4`
""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('5\ncomment\nC         -0.000049     0.000028    -0.000070\nCL         0.259957    -0.246051     1.724202\nCL        -1.717643     0.239125    -0.306444\nCL         0.563161    -1.413802    -0.886119\nCL         0.894541     1.420719    -0.531616\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('ccl4_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

             FRAGNAMEEFP GENERATED AT Wed Jul 18 13:15:17 2012
    $CCL4
   EFP DATA FOR FRAGNAME SCFTYP=RHF     ... GENERATED WITH BASIS SET=XXX




Full Geometry in Angstroms ::

   C         -0.000049     0.000028    -0.000070
   CL         0.259957    -0.246051     1.724202
   CL        -1.717643     0.239125    -0.306444
   CL         0.563161    -1.413802    -0.886119
   CL         0.894541     1.420719    -0.531616


----

:srcefpfrag:`cyclopentane`
""""""""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('15\ncomment\nC          1.274536    -0.248276     0.015408\nH          1.896288    -0.262311     0.908883\nH          1.925746    -0.475194    -0.826626\nC          0.122240    -1.275242     0.135374\nH          0.030375    -1.612348     1.168149\nH          0.283877    -2.158931    -0.478951\nC         -1.141588    -0.502663    -0.256509\nH         -2.051894    -0.944460     0.145791\nH         -1.238924    -0.466814    -1.343857\nC         -0.855666     0.901314     0.270158\nH         -0.925362     0.902335     1.360459\nH         -1.539386     1.658704    -0.110278\nC          0.593814     1.127109    -0.164593\nH          1.090504     1.917557     0.395015\nH          0.608118     1.414764    -1.216652\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('cyclopentane_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   Cyclopentane, S66, Elec.: 6-31+G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   C          1.274536    -0.248276     0.015408
   H          1.896288    -0.262311     0.908883
   H          1.925746    -0.475194    -0.826626
   C          0.122240    -1.275242     0.135374
   H          0.030375    -1.612348     1.168149
   H          0.283877    -2.158931    -0.478951
   C         -1.141588    -0.502663    -0.256509
   H         -2.051894    -0.944460     0.145791
   H         -1.238924    -0.466814    -1.343857
   C         -0.855666     0.901314     0.270158
   H         -0.925362     0.902335     1.360459
   H         -1.539386     1.658704    -0.110278
   C          0.593814     1.127109    -0.164593
   H          1.090504     1.917557     0.395015
   H          0.608118     1.414764    -1.216652


----

:srcefpfrag:`uracil-gp`
"""""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('12\ncomment\nN          0.035189     0.942883     0.000000\nH          0.048212     1.953603     0.000000\nC          1.288023     0.310598     0.000000\nO          2.313485     0.968410     0.000000\nC          1.199593    -1.140061     0.000000\nH          2.110130    -1.713656     0.000000\nC         -0.009221    -1.736613     0.000000\nH         -0.126582    -2.810017     0.000000\nN         -1.174184    -1.015535     0.000000\nH         -2.070599    -1.472561     0.000000\nC         -1.219411     0.368896     0.000000\nO         -2.258420     0.998327     0.000000\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('uracil-gp_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   Uracil, S66, gas-phase monomer, Elec.: 6-31G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   N          0.035189     0.942883     0.000000
   H          0.048212     1.953603     0.000000
   C          1.288023     0.310598     0.000000
   O          2.313485     0.968410     0.000000
   C          1.199593    -1.140061     0.000000
   H          2.110130    -1.713656     0.000000
   C         -0.009221    -1.736613     0.000000
   H         -0.126582    -2.810017     0.000000
   N         -1.174184    -1.015535     0.000000
   H         -2.070599    -1.472561     0.000000
   C         -1.219411     0.368896     0.000000
   O         -2.258420     0.998327     0.000000


----

:srcefpfrag:`neopentane`
""""""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('17\ncomment\nC          0.000000     0.000000     0.000000\nC          0.881340     0.881340     0.881340\nH          1.521730     1.521730     0.273200\nH          0.273200     1.521730     1.521730\nH          1.521730     0.273200     1.521730\nC         -0.881340     0.881340    -0.881340\nH         -1.521730     0.273200    -1.521730\nH         -1.521730     1.521730    -0.273200\nH         -0.273200     1.521730    -1.521730\nC         -0.881340    -0.881340     0.881340\nH         -1.521730    -1.521730     0.273200\nH         -1.521730    -0.273200     1.521730\nH         -0.273200    -1.521730     1.521730\nC          0.881340    -0.881340    -0.881340\nH          1.521730    -1.521730    -0.273200\nH          0.273200    -1.521730    -1.521730\nH          1.521730    -0.273200    -1.521730\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('neopentane_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   Neopentane, S66, Elec.: 6-31+G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   C          0.000000     0.000000     0.000000
   C          0.881340     0.881340     0.881340
   H          1.521730     1.521730     0.273200
   H          0.273200     1.521730     1.521730
   H          1.521730     0.273200     1.521730
   C         -0.881340     0.881340    -0.881340
   H         -1.521730     0.273200    -1.521730
   H         -1.521730     1.521730    -0.273200
   H         -0.273200     1.521730    -1.521730
   C         -0.881340    -0.881340     0.881340
   H         -1.521730    -1.521730     0.273200
   H         -1.521730    -0.273200     1.521730
   H         -0.273200    -1.521730     1.521730
   C          0.881340    -0.881340    -0.881340
   H          1.521730    -1.521730    -0.273200
   H          0.273200    -1.521730    -1.521730
   H          1.521730    -0.273200    -1.521730


----

:srcefpfrag:`adenine-stack`
"""""""""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('15\ncomment\nC         -0.190801    -0.524795     0.001097\nN         -1.202629    -1.457753    -0.007931\nC         -2.298700    -0.718488    -0.005752\nH         -3.302884    -1.108459    -0.010975\nN         -2.051553     0.626758     0.004323\nH         -2.729780     1.370239     0.006955\nC         -0.686448     0.780599     0.005930\nN          0.025517     1.911707     0.005800\nC          1.333038     1.649644    -0.005645\nH          1.989156     2.509848    -0.011294\nN          1.955190     0.454345    -0.012177\nC          1.208229    -0.651995    -0.002132\nN          1.816774    -1.865535     0.044799\nH          1.259232    -2.666552    -0.195276\nH          2.792551    -1.883031    -0.195708\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('adenine-stack_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   Adenine, S22 Stack Dimer Elec.: 6-31G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   C         -0.190801    -0.524795     0.001097
   N         -1.202629    -1.457753    -0.007931
   C         -2.298700    -0.718488    -0.005752
   H         -3.302884    -1.108459    -0.010975
   N         -2.051553     0.626758     0.004323
   H         -2.729780     1.370239     0.006955
   C         -0.686448     0.780599     0.005930
   N          0.025517     1.911707     0.005800
   C          1.333038     1.649644    -0.005645
   H          1.989156     2.509848    -0.011294
   N          1.955190     0.454345    -0.012177
   C          1.208229    -0.651995    -0.002132
   N          1.816774    -1.865535     0.044799
   H          1.259232    -2.666552    -0.195276
   H          2.792551    -1.883031    -0.195708


----

:srcefpfrag:`water`
"""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('3\ncomment\nO          0.000000     0.000000     0.066433\nH          0.000000     0.753200    -0.527167\nH          0.000000    -0.753200    -0.527167\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('water_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   Water Elec.: 6-31+G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   O          0.000000     0.000000     0.066433
   H          0.000000     0.753200    -0.527167
   H          0.000000    -0.753200    -0.527167


----

:srcefpfrag:`formicacid`
""""""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('5\ncomment\nC          0.077691    -0.404110     0.000000\nO         -1.128002     0.119130     0.000000\nO          1.133662     0.208328     0.000000\nH          0.043506    -1.497035     0.000000\nH         -1.058384     1.111703     0.000000\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('formicacid_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   Formic Acid, S22 H-bond Dimer Elec.: 6-31+G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   C          0.077691    -0.404110     0.000000
   O         -1.128002     0.119130     0.000000
   O          1.133662     0.208328     0.000000
   H          0.043506    -1.497035     0.000000
   H         -1.058384     1.111703     0.000000


----

:srcefpfrag:`pyridine`
""""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('11\ncomment\nN          0.000000     0.000000     1.393973\nC          0.000000    -1.140880     0.691923\nH          0.000000    -2.054940     1.273233\nC          0.000000    -1.194050    -0.699677\nH          0.000000    -2.148990    -1.206027\nC          0.000000     0.000000    -1.412947\nH          0.000000     0.000000    -2.494377\nC          0.000000     1.194050    -0.699677\nH          0.000000     2.148990    -1.206027\nC          0.000000     1.140880     0.691923\nH          0.000000     2.054940     1.273233\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('pyridine_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   Pyridine, S66, Elec.: 6-31G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   N          0.000000     0.000000     1.393973
   C          0.000000    -1.140880     0.691923
   H          0.000000    -2.054940     1.273233
   C          0.000000    -1.194050    -0.699677
   H          0.000000    -2.148990    -1.206027
   C          0.000000     0.000000    -1.412947
   H          0.000000     0.000000    -2.494377
   C          0.000000     1.194050    -0.699677
   H          0.000000     2.148990    -1.206027
   C          0.000000     1.140880     0.691923
   H          0.000000     2.054940     1.273233


----

:srcefpfrag:`cl2`
"""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('2\ncomment\nCL        -0.987026     0.000000     0.000000\nCL         0.987026     0.000000     0.000000\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('cl2_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

             FRAGNAMEEFP GENERATED AT Wed Jul 18 15:34:43 2012
    $CL2
   EFP DATA FOR FRAGNAME SCFTYP=RHF     ... GENERATED WITH BASIS SET=XXX




Full Geometry in Angstroms ::

   CL        -0.987026     0.000000     0.000000
   CL         0.987026     0.000000     0.000000


----

:srcefpfrag:`benzene`
"""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('12\ncomment\nC          0.696821    -1.206894     0.000000\nC          1.393641     0.000000     0.000000\nC          0.696821     1.206894     0.000000\nC         -0.696821     1.206894     0.000000\nC         -1.393641     0.000000     0.000000\nC         -0.696821    -1.206894     0.000000\nH          1.237534    -2.143485     0.000000\nH          2.475068     0.000000     0.000000\nH          1.237534     2.143485     0.000000\nH         -1.237534     2.143485     0.000000\nH         -2.475068     0.000000     0.000000\nH         -1.237534    -2.143485     0.000000\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('benzene_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   Benzene Elec.: 6-31G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   C          0.696821    -1.206894     0.000000
   C          1.393641     0.000000     0.000000
   C          0.696821     1.206894     0.000000
   C         -0.696821     1.206894     0.000000
   C         -1.393641     0.000000     0.000000
   C         -0.696821    -1.206894     0.000000
   H          1.237534    -2.143485     0.000000
   H          2.475068     0.000000     0.000000
   H          1.237534     2.143485     0.000000
   H         -1.237534     2.143485     0.000000
   H         -2.475068     0.000000     0.000000
   H         -1.237534    -2.143485     0.000000


----

:srcefpfrag:`h2`
""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('2\ncomment\nH         -0.367112     0.000000     0.000000\nH          0.367112     0.000000     0.000000\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('h2_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

             FRAGNAMEEFP GENERATED AT Wed Jul 18 15:25:29 2012
    $H2
   EFP DATA FOR FRAGNAME SCFTYP=RHF     ... GENERATED WITH BASIS SET=XXX




Full Geometry in Angstroms ::

   H         -0.367112     0.000000     0.000000
   H          0.367112     0.000000     0.000000


----

:srcefpfrag:`nmethylacetamide`
""""""""""""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('12\ncomment\nC          1.769122     0.676337    -0.000351\nH          1.631806     1.755107     0.004384\nH          2.340337     0.391745    -0.880485\nH          2.345268     0.384570     0.874148\nC          0.472184    -0.099167     0.000208\nO          0.451228    -1.322406     0.000079\nN         -0.656393     0.664064     0.000788\nH         -0.556234     1.662010    -0.000907\nC         -1.978861     0.079841    -0.000490\nH         -1.848969    -0.997750     0.008358\nH         -2.542617     0.378205     0.881590\nH         -2.535629     0.363993    -0.891762\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('nmethylacetamide_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   Peptide bond model, S66, Elec.: 6-31+G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   C          1.769122     0.676337    -0.000351
   H          1.631806     1.755107     0.004384
   H          2.340337     0.391745    -0.880485
   H          2.345268     0.384570     0.874148
   C          0.472184    -0.099167     0.000208
   O          0.451228    -1.322406     0.000079
   N         -0.656393     0.664064     0.000788
   H         -0.556234     1.662010    -0.000907
   C         -1.978861     0.079841    -0.000490
   H         -1.848969    -0.997750     0.008358
   H         -2.542617     0.378205     0.881590
   H         -2.535629     0.363993    -0.891762


----

:srcefpfrag:`c6h6`
""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('12\ncomment\nC         -0.515357     1.283171     0.001941\nC          0.853604     1.087880    -0.004609\nC          1.369001    -0.195289     0.002620\nC         -1.369006     0.195278     0.002888\nC         -0.853584    -1.087872    -0.004803\nC          0.515338    -1.283143     0.002177\nH         -0.915324     2.279459     0.005656\nH          1.516245     1.932490    -0.015766\nH          2.431801    -0.346996     0.008184\nH         -2.431828     0.346799     0.009774\nH         -1.516042    -1.932593    -0.017856\nH          0.915184    -2.279454     0.007457\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('c6h6_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

             FRAGNAMEEFP GENERATED AT Wed Jul 18 19:03:10 2012
    $C6H6
   EFP DATA FOR FRAGNAME SCFTYP=RHF     ... GENERATED WITH BASIS SET=XXX




Full Geometry in Angstroms ::

   C         -0.515357     1.283171     0.001941
   C          0.853604     1.087880    -0.004609
   C          1.369001    -0.195289     0.002620
   C         -1.369006     0.195278     0.002888
   C         -0.853584    -1.087872    -0.004803
   C          0.515338    -1.283143     0.002177
   H         -0.915324     2.279459     0.005656
   H          1.516245     1.932490    -0.015766
   H          2.431801    -0.346996     0.008184
   H         -2.431828     0.346799     0.009774
   H         -1.516042    -1.932593    -0.017856
   H          0.915184    -2.279454     0.007457


----

:srcefpfrag:`nh3`
"""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('4\ncomment\nN          0.000000     0.000000    -0.063177\nH         -0.466791    -0.808506     0.292603\nH         -0.466791     0.808506     0.292603\nH          0.933582     0.000000     0.292603\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('nh3_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

             FRAGNAMEEFP GENERATED AT Tue Mar 27 16:16:45 2012
    $NH3
   EFP DATA FOR FRAGNAME SCFTYP=RHF   ... GENERATED WITH BASIS SET=6-311++G(3df,2p)




Full Geometry in Angstroms ::

   N          0.000000     0.000000    -0.063177
   H         -0.466791    -0.808506     0.292603
   H         -0.466791     0.808506     0.292603
   H          0.933582     0.000000     0.292603


----

:srcefpfrag:`methanol`
""""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('6\ncomment\nO          0.689845    -0.063814     0.000000\nH          1.026676     0.834594     0.000000\nC         -0.726417     0.012939     0.000000\nH         -1.095741    -1.008091     0.000000\nH         -1.114977     0.516104     0.887270\nH         -1.114977     0.516104    -0.887270\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('methanol_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   Methanol, S66, Elec.: 6-31+G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   O          0.689845    -0.063814     0.000000
   H          1.026676     0.834594     0.000000
   C         -0.726417     0.012939     0.000000
   H         -1.095741    -1.008091     0.000000
   H         -1.114977     0.516104     0.887270
   H         -1.114977     0.516104    -0.887270


----

:srcefpfrag:`formamide`
"""""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('6\ncomment\nC         -0.085066    -0.404452     0.000000\nO         -1.129812     0.205930     0.000000\nN          1.138474     0.166062     0.000000\nH         -0.043279    -1.493705     0.000000\nH          1.225622     1.163209     0.000000\nH          1.943097    -0.429351     0.000000\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('formamide_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   Formamide, S22 Dimer Elec.: 6-31+G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   C         -0.085066    -0.404452     0.000000
   O         -1.129812     0.205930     0.000000
   N          1.138474     0.166062     0.000000
   H         -0.043279    -1.493705     0.000000
   H          1.225622     1.163209     0.000000
   H          1.943097    -0.429351     0.000000


----

:srcefpfrag:`indole`
""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('16\ncomment\nH          3.112818     1.194452     0.003879\nC          2.157723     0.686391     0.004452\nC          0.988223     1.429181    -0.000611\nH          1.022763     2.511112    -0.004525\nC         -0.243711     0.754051    -0.002940\nC         -1.607660     1.168976     0.000133\nH         -1.985680     2.177226    -0.009178\nC         -2.374160     0.025843     0.005666\nN         -1.552555    -1.074140    -0.009326\nC         -0.243529    -0.668572    -0.000083\nC          0.933683    -1.419112    -0.002547\nH          0.913892    -2.501057     0.001284\nC          2.132045    -0.722899     0.000520\nH          3.064732    -1.270666     0.000627\nH         -1.860733    -2.026513     0.074060\nH         -3.445035    -0.089573     0.008789\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('indole_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   Indole, S22 Complex Elec.: 6-31G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   H          3.112818     1.194452     0.003879
   C          2.157723     0.686391     0.004452
   C          0.988223     1.429181    -0.000611
   H          1.022763     2.511112    -0.004525
   C         -0.243711     0.754051    -0.002940
   C         -1.607660     1.168976     0.000133
   H         -1.985680     2.177226    -0.009178
   C         -2.374160     0.025843     0.005666
   N         -1.552555    -1.074140    -0.009326
   C         -0.243529    -0.668572    -0.000083
   C          0.933683    -1.419112    -0.002547
   H          0.913892    -2.501057     0.001284
   C          2.132045    -0.722899     0.000520
   H          3.064732    -1.270666     0.000627
   H         -1.860733    -2.026513     0.074060
   H         -3.445035    -0.089573     0.008789


----

:srcefpfrag:`aceticacid-hb`
"""""""""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('8\ncomment\nC         -0.044538     0.078342     0.000537\nO         -0.602629     1.168456    -0.000109\nO         -0.683477    -1.080692     0.000022\nH         -1.662790    -0.908206    -0.001780\nC          1.444042    -0.084071     0.000078\nH          1.920832     0.888253     0.019147\nH          1.744328    -0.670527     0.864997\nH          1.745414    -0.634190    -0.888299\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('aceticacid-hb_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   Acetic acid, H-bond monomer, S66, Elec.: 6-31+G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   C         -0.044538     0.078342     0.000537
   O         -0.602629     1.168456    -0.000109
   O         -0.683477    -1.080692     0.000022
   H         -1.662790    -0.908206    -0.001780
   C          1.444042    -0.084071     0.000078
   H          1.920832     0.888253     0.019147
   H          1.744328    -0.670527     0.864997
   H          1.745414    -0.634190    -0.888299


----

:srcefpfrag:`ethyne`
""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('5\ncomment\nC          0.000000     0.000000     0.603725\nC          0.000000     0.000000    -0.603535\nH          0.000000     0.000000    -1.669425\nH          0.000000     0.000000     1.667155\nD          2.000000     0.000000     0.603725\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('ethyne_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   Acetylene (ethyne) Elec.: 6-31+G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   C          0.000000     0.000000     0.603725
   C          0.000000     0.000000    -0.603535
   H          0.000000     0.000000    -1.669425
   H          0.000000     0.000000     1.667155
   D          2.000000     0.000000     0.603725


----

:srcefpfrag:`acetamide-hb`
""""""""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('9\ncomment\nC         -0.046141     0.068233     0.000369\nO         -0.356977     1.261505    -0.000067\nN         -0.952698    -0.925993     0.000094\nH         -1.951019    -0.708901    -0.001835\nH         -0.652211    -1.881153    -0.000309\nC          1.405590    -0.345673    -0.000025\nH          1.882100     0.069306    -0.884682\nH          1.547735    -1.423089     0.013128\nH          1.889264     0.092320     0.869357\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('acetamide-hb_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   Acetamide, S66 H-bond monomer, Elec.: 6-31+G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   C         -0.046141     0.068233     0.000369
   O         -0.356977     1.261505    -0.000067
   N         -0.952698    -0.925993     0.000094
   H         -1.951019    -0.708901    -0.001835
   H         -0.652211    -1.881153    -0.000309
   C          1.405590    -0.345673    -0.000025
   H          1.882100     0.069306    -0.884682
   H          1.547735    -1.423089     0.013128
   H          1.889264     0.092320     0.869357


----

:srcefpfrag:`thymine-stack`
"""""""""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('15\ncomment\nN         -0.631068     1.008373     0.000000\nH         -0.956616     1.965303     0.000000\nC         -1.621963     0.046276     0.000000\nO         -2.811896     0.294542     0.000000\nN         -1.111269    -1.236531     0.000000\nH         -1.799085    -1.970904     0.000000\nC          0.232329    -1.524996     0.000000\nH          0.479851    -2.577001     0.000000\nC          1.183246    -0.566233     0.000000\nC          0.755835     0.828589     0.000000\nO          1.508925     1.789508     0.000000\nC          2.648712    -0.848917     0.000000\nH          2.838441    -1.920120     0.000000\nH          3.122602    -0.405796    -0.874359\nH          3.122602    -0.405796     0.874359\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('thymine-stack_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   Thymine, S22 Stack Dimer Elec.: 6-31G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   N         -0.631068     1.008373     0.000000
   H         -0.956616     1.965303     0.000000
   C         -1.621963     0.046276     0.000000
   O         -2.811896     0.294542     0.000000
   N         -1.111269    -1.236531     0.000000
   H         -1.799085    -1.970904     0.000000
   C          0.232329    -1.524996     0.000000
   H          0.479851    -2.577001     0.000000
   C          1.183246    -0.566233     0.000000
   C          0.755835     0.828589     0.000000
   O          1.508925     1.789508     0.000000
   C          2.648712    -0.848917     0.000000
   H          2.838441    -1.920120     0.000000
   H          3.122602    -0.405796    -0.874359
   H          3.122602    -0.405796     0.874359


----

:srcefpfrag:`uracil`
""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('12\ncomment\nN         -1.176150    -1.013895     0.009636\nC         -0.014859    -1.735764    -0.010189\nH         -0.135102    -2.807995    -0.049711\nC          1.195422    -1.139958     0.012847\nH          2.105169    -1.714739    -0.003735\nC          1.284759     0.308466     0.015077\nO          2.313695     0.963702    -0.052809\nN          0.038116     0.943313     0.083774\nH          0.044958     1.955145     0.033206\nC         -1.216003     0.367805     0.015837\nO         -2.251460     1.002337    -0.044844\nH         -2.065926    -1.465704    -0.127550\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('uracil_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   Uracil, S22 H-Bond, Stack Dimer Elec.: 6-31G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   N         -1.176150    -1.013895     0.009636
   C         -0.014859    -1.735764    -0.010189
   H         -0.135102    -2.807995    -0.049711
   C          1.195422    -1.139958     0.012847
   H          2.105169    -1.714739    -0.003735
   C          1.284759     0.308466     0.015077
   O          2.313695     0.963702    -0.052809
   N          0.038116     0.943313     0.083774
   H          0.044958     1.955145     0.033206
   C         -1.216003     0.367805     0.015837
   O         -2.251460     1.002337    -0.044844
   H         -2.065926    -1.465704    -0.127550


----

:srcefpfrag:`ammonia`
"""""""""""""""""""""


.. raw:: html

    <center>
    <script>
    
      // Molecule from XYZ file
      var mol = ChemDoodle.readXYZ('4\ncomment\nN          0.000000     0.000000     0.069609\nH          0.000000     0.932400    -0.322391\nH          0.807400    -0.466200    -0.322391\nH         -0.807400    -0.466200    -0.322391\n')

      // the Canvas
      var qq = new ChemDoodle.TransformCanvas('ammonia_l', 400, 300, true);
      qq.loadContent([mol]);
      qq.specs.scale = 25;
      qq.repaint();
    
    </script>

    <center>
    <div style="font-size:12px;">
    <strong>rotate</strong>: click+drag<br>
    <strong>translate</strong>: alt+click+drag<br>
    <strong>zoom</strong>: scroll
    </div>
    Visualization by <a href="http://web.chemdoodle.com" target="_blank">ChemDoodle Web</a>
    </center>



Comment ::

   Ammonia Elec.: 6-31+G* Rest: 6-311++G(3df,2p)




Full Geometry in Angstroms ::

   N          0.000000     0.000000     0.069609
   H          0.000000     0.932400    -0.322391
   H          0.807400    -0.466200    -0.322391
   H         -0.807400    -0.466200    -0.322391


----