<?xml version="1.0" encoding="UTF-8" ?>
<!--

       Copyright 2011 Peter Murray-Rust et. al.

       Licensed under the Apache License, Version 2.0 (the "License");
       you may not use this file except in compliance with the License.
       You may obtain a copy of the License at

           http://www.apache.org/licenses/LICENSE-2.0

       Unless required by applicable law or agreed to in writing, software
       distributed under the License is distributed on an "AS IS" BASIS,
       WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
       See the License for the specific language governing permissions and
       limitations under the License.

-->

<cml 
 xmlns="http://www.xml-cml.org/schema"
 xmlns:cml="http://www.xml-cml.org/dict/cmlDict"
 xmlns:siesta="http://www.uam.es/siesta/namespace"
 xmlns:siestaUnits="http://www.uam.es/siesta/units"
 xmlns:units="http://www.xml-cml.org/units/units"
 xmlns:newUnits="http://www.xml-cml.org/units/newUnits"
 xmlns:siUnits="http://www.xml-cml.org/units/siUnits"
 xsi:schemaLocation="http://www.xml-cml.org/schema ../../schema.xsd" 
 xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"
 >
 <metadataList>
  <metadata name="siesta:Program" content="Siesta" />
  <metadata name="siesta:Version"
   content="siesta@uam.es--2005/siesta-devel--reference--1.4--patch-7" />
  <metadata name="siesta:Arch" content="i686-pc-linux-gnu--Nag" />
  <metadata name="siesta:Flags"
   content="f95 -g -mismatch -kind=byte -dcfuns -gline -C=all" />
  <metadata name="siesta:StartTime" content="2005-09-02T12-16-23" />
  <metadata name="siesta:Mode" content="Serial" />
  <metadata name="siesta:Nodes" content="1" />
 </metadataList>
 <parameterList title="Input Parameters">
  <parameter name="SystemName" dictRef="siesta:sname"
   value="1,2,4,8-tetrachlorodibenzofuran" />
  <parameter name="SystemLabel" dictRef="siesta:slabel" value="4CDF-1-2-4-8" />
  <parameter name="LongOutput" dictRef="siesta:verbosity" value="false" />
  <parameter name="NumberOfSpecies" dictRef="siesta:ns" value="4" />
  <parameter dictRef="siesta:WriteDenChar" value="false" />
  <parameter dictRef="siesta:WriteMullikenPop" value=" 0" />
  <parameter name="MeshCutOff" dictRef="siesta:g2max1">
   <scalar units="siestaUnits:ry">100.000000000
   </scalar>
  </parameter>
  <parameter name="NetCharge" dictRef="siesta:NetCharge">
   <scalar units="siestaUnits:exx">0.00000000000
   </scalar>
  </parameter>
  <parameter name="MaxSCFIterations" dictRef="siesta:maxscf" value="200" />
  <parameter name="DM.NumberPulay" dictRef="siesta:maxsav" value=" 0" />
  <parameter name="DM.NumberBroyden" dictRef="siesta:broyden_maxit" value=" 0" />
  <parameter name="DM.MixSCF1" dictRef="siesta:mix" value="false" />
  <parameter name="DM.PulayOnFile" dictRef="siesta:pulfile" value="false" />
  <parameter name="DM.MixingWeight" dictRef="siesta:wmix"
   value="0.250000000000" />
  <parameter name="DM.OccupancyTolerance" dictRef="siesta:occtol"
   value="0.100000000000E-11" />
  <parameter name="DM.NumberKick" dictRef="siesta:nkick" value=" 0" />
  <parameter name="DM.KickMixingWeight" dictRef="siesta:wmixkick"
   value="0.500000000000" />
  <parameter name="DM.Tolerance" dictRef="siesta:dDtol"
   value="0.100000000000E-03" />
  <parameter name="DM.UseSaveDM" dictRef="siesta:usesavedm" value="false" />
  <parameter name="NeglNonOverlapInt" dictRef="siesta:negl" value="false" />
  <parameter name="SolutionMethod" dictRef="siesta:SCFmethod" value="diagon" />
  <parameter name="Diag.DivideAndConquer" dictRef="siesta:DaC" value="false" />
  <parameter name="Diag.Memory" dictRef="siesta:MemoryFactor"
   value="1.00000000000" />
  <parameter name="ElectronicTemperature" dictRef="siesta:etemp">
   <scalar units="siestaUnits:ry">0.190000000000E-02
   </scalar>
  </parameter>
  <parameter name="FixSpin" dictRef="siesta:fixspin" value="false" />
  <parameter name="TotalSpin" dictRef="siesta:ts"
   value="0.00000000000" />
  <parameter dictRef="siesta:MD.TypeOfRun" value="CG" />
  <parameter dictRef="siesta:MD.UseSaveCG" value="false" />
  <parameter dictRef="siesta:MD.NumCGSteps" value="250" />
  <parameter dictRef="siesta:MD.MaxCGDispl">
   <scalar units="siestaUnits:bohr">0.200000000000
   </scalar>
  </parameter>
  <parameter dictRef="siesta:MD.MaxForceTol">
   <scalar units="siestaUnits:ry.bohr">0.155574000000E-02
   </scalar>
  </parameter>
  <parameter dictRef="siesta:MD.BulkModulus">
   <scalar units="siestaUnits:ry.bohr3">0.679773000000E-02
   </scalar>
  </parameter>
 </parameterList>
 <module title="Initial System">
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.768050"
     y3="0.218490"
     z3="9.670770" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.802920"
     y3="1.212230"
     z3="9.675770" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.304720"
     y3="-0.767220"
     z3="9.666040" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.073800"
     y3="-0.980240"
     z3="9.663950" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.482310"
     y3="0.670100"
     z3="9.673020" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.073800"
     y3="2.551010"
     z3="9.684420" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.020100"
     y3="3.404440"
     z3="9.672370" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.328260"
     y3="2.893070"
     z3="9.663840" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.561180"
     y3="1.532360"
     z3="9.669580" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.141290"
     y3="-1.866130"
     z3="9.669010" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.584210"
     y3="-3.129240"
     z3="9.674950" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.809080"
     y3="-3.306840"
     z3="9.667080" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.662470"
     y3="-2.213550"
     z3="9.656200" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.697120"
     y3="3.148920"
     z3="9.700350" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.263260"
     y3="5.110890"
     z3="9.647640" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.107860"
     y3="3.519340"
     z3="9.659080" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.177340"
     y3="0.915180"
     z3="9.669270" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.134310"
     y3="-1.748170"
     z3="9.669410" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.187710"
     y3="-3.926590"
     z3="9.679770" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.208020"
     y3="-4.223700"
     z3="9.681510" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.382620"
     y3="-2.397170"
     z3="9.639890" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571</scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571</scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571</scalar>
  </crystal>
  <property dictRef="siesta:shape">
   <scalar>molecule
   </scalar>
  </property>
 </module>
 <module role="step" dictRef="siesta:CG">
   <propertyList>
    <property title="Mesh" dictRef="siesta:ntm">
     <array size="3" dataType="xsd:integer">250 128 64
     </array>
    </property>
    <property title="Requested Cut-Off" dictRef="siesta:g2max">
     <scalar units="siestaUnits:ry">100.0000
     </scalar>
    </property>
    <property title="Actual Cut-Off" dictRef="siesta:g2mesh">
     <scalar units="siestaUnits:ry">107.9597
     </scalar>
    </property>
   </propertyList>
   <propertyList title="Energy Decomposition">
    <property dictRef="siesta:Eions">
     <scalar units="units:ev" dataType="xsd:double">7066.133151
     </scalar>
    </property>
    <property dictRef="siesta:Ena">
     <scalar units="units:ev" dataType="xsd:double">1905.843841
     </scalar>
    </property>
    <property dictRef="siesta:Ekin">
     <scalar units="units:ev" dataType="xsd:double">1974.443343
     </scalar>
    </property>
    <property dictRef="siesta:Enl">
     <scalar units="units:ev" dataType="xsd:double">164.738919
     </scalar>
    </property>
    <property dictRef="siesta:DEna">
     <scalar units="units:ev" dataType="xsd:double">0.000001
     </scalar>
    </property>
    <property dictRef="siesta:DUscf">
     <scalar units="units:ev" dataType="xsd:double">0.000000
     </scalar>
    </property>
    <property dictRef="siesta:DUext">
     <scalar units="units:ev" dataType="xsd:double">0.000000
     </scalar>
    </property>
    <property dictRef="siesta:Exc">
     <scalar units="units:ev" dataType="xsd:double">-972.039097
     </scalar>
    </property>
    <property dictRef="siesta:Ecorrec">
     <scalar units="units:ev" dataType="xsd:double">0.000000
     </scalar>
    </property>
    <property dictRef="siesta:Emad">
     <scalar units="units:ev" dataType="xsd:double">0.000000
     </scalar>
    </property>
    <property dictRef="siesta:Ekinion">
     <scalar units="units:ev" dataType="xsd:double">0.000000
     </scalar>
    </property>
    <property dictRef="siesta:EharrsK">
     <scalar units="units:ev" dataType="xsd:double">-3978.686175
     </scalar>
    </property>
    <property dictRef="siesta:EtotK">
     <scalar units="units:ev" dataType="xsd:double">-3993.146145
     </scalar>
    </property>
    <property dictRef="siesta:FreeEK">
     <scalar units="units:ev" dataType="xsd:double">-3993.146145
     </scalar>
    </property>
   </propertyList>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3978.6861754
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3993.1461445
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-6.5675517
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3986.4110208
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3959.0983533
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-1.2084810
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.4964952
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3962.6729751
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-2.9733741
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.2967360                                                                                       </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3964.4021267
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-3.8485510
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1491046                                                                                       </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3965.5998373
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.1173453
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1177668                                                                                       </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3966.4821737
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.2122838
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1076716                                                                                       </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3967.1394950
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.2494254
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1039210                                                                                       </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3967.6309954
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.2659876
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1024757                                                                                       </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3967.9990532
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.2741944
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1018750                                                                                       </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3968.2748246
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.2785335
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1016342                                                                                       </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3968.4815596
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.2809165
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1015698                                                                                       </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3968.6366029
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.2822145
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1016044                                                                                       </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3968.7529170
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.2829204
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1014871                                                                                       </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3968.8399877
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.2833099
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1015241                                                                                       </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3968.9054066
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.2834866
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1015185                                                                                       </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3968.9544334
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.2835733
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1014995                                                                                       </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3968.9911871
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.2836021
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1014943
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.0187606
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.2836014
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1014485
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.0393985
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.2835950
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1014896
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.0549522
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.2835694
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1015084
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.0666054
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.2835493
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1015121
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.0753349
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.2835355
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1014932
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.0818603
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.2835238
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1015052
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.0867806
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.2835074
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1015410
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.0904975
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.2834986
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1015116
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.0932289
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.2834864
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1015074
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.0952954
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.2834846
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1015051
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.0968461
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.2834817
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3969.098012                                                                                        </scalar>
   </property>
   <property dictRef="siesta:E_KS_egg">
    <scalar units="units:ev" dataType="xsd:double">-3969.098012
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> 0.066
    0.218 0.170 1.267 -2.247 0.008 -0.301 0.800 0.022 0.772 2.589 0.004 -0.081
    -1.374 -0.022 1.856 1.310 0.014 -0.499 0.995 -0.040 3.109 -1.727 0.043
    -1.081 -0.271 0.004 3.014 -0.513 -0.002 3.017 2.902 -0.044 -2.058 3.334
    -0.029 1.374 -0.933 -0.001 0.196 -0.059 -0.008 -0.146 0.332 0.022 -4.141
    3.460 -0.035 -0.463 -0.158 -0.003 -5.358 0.651 0.009 -3.152 -4.346 0.036
    2.124 -4.987 0.040 0.345 0.010 0.009
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.005 -0.001 0.008
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.2084
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0691
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.2084
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.768548"
     y3="0.220129"
     z3="9.672048" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.812426"
     y3="1.195372"
     z3="9.675830" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.306982"
     y3="-0.761217"
     z3="9.666204" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.079594"
     y3="-0.960812"
     z3="9.663978" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.482919"
     y3="0.659791"
     z3="9.672855" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.087730"
     y3="2.560837"
     z3="9.684524" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.023846"
     y3="3.411903"
     z3="9.672073" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.304927"
     y3="2.880109"
     z3="9.664164" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.569293"
     y3="1.530327"
     z3="9.669611" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.118672"
     y3="-1.869980"
     z3="9.668993" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.561571"
     y3="-3.107465"
     z3="9.674616" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.793635"
     y3="-3.281819"
     z3="9.666860" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.672783"
     y3="-2.220554"
     z3="9.656195" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.698591"
     y3="3.148474"
     z3="9.700288" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.262166"
     y3="5.113380"
     z3="9.647808" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.138930"
     y3="3.545304"
     z3="9.658818" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.180817"
     y3="0.913998"
     z3="9.669249" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.174513"
     y3="-1.743281"
     z3="9.669475" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.211358"
     y3="-3.959204"
     z3="9.680037" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.223955"
     y3="-4.261119"
     z3="9.681808" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.385211"
     y3="-2.397092"
     z3="9.639959" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.0067582
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.9776084
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.0521621
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.2260176
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.8358947
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-5.3729061
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.9556349
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.8681180
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.4761191
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.9494524
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.8888751
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.4523121
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.9481671
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.9037023
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.4400050
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.9479336
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.9148332
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.4345795
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.9478419
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.9230876
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.4317987
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.9478125
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.9292683
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.4303091
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.9477993
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.9338979
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.4294906
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.9477934
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.9373697
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.4290372
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.9477870
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.9399700
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.4287871
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.9478171
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.9419547
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.4286317
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.9478055
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.9434087
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.4285512
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.9478002
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.9445027
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.4285043
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.9477791
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.9453060
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.4284748
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.9477903
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.9459355
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.4284552
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.9477818
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.9463906
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.4284471
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3969.946731
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> 0.539
    0.213 0.149 0.792 -0.198 0.023 0.415 0.575 0.013 0.946 0.679 -0.000 -0.261
    -0.484 -0.018 0.839 0.194 -0.002 0.845 0.616 -0.024 -0.578 0.576 0.017
    -0.404 -0.801 0.007 -1.119 0.790 -0.003 -0.630 -0.872 -0.011 1.271 -0.711
    0.013 0.843 0.781 0.003 0.492 0.082 -0.005 -0.185 0.447 0.019 -1.502 1.353
    -0.019 -0.510 -0.115 -0.003 -2.118 0.226 0.005 -0.968 -1.477 0.017 0.679
    -1.780 -0.009 0.473 -0.082 0.009
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.005 0.000 0.007
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0824
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0265
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0824
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.769344"
     y3="0.222751"
     z3="9.674093" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.827636"
     y3="1.168399"
     z3="9.675925" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.310602"
     y3="-0.751612"
     z3="9.666467" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.088863"
     y3="-0.929728"
     z3="9.664022" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.483893"
     y3="0.643296"
     z3="9.672591" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.110018"
     y3="2.576561"
     z3="9.684691" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.029840"
     y3="3.423843"
     z3="9.671597" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.267594"
     y3="2.859372"
     z3="9.664681" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.582275"
     y3="1.527075"
     z3="9.669659" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.082484"
     y3="-1.876139"
     z3="9.668966" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.525347"
     y3="-3.072624"
     z3="9.674082" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.768922"
     y3="-3.241785"
     z3="9.666508" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.689283"
     y3="-2.231762"
     z3="9.656187" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.700946"
     y3="3.147761"
     z3="9.700188" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.260415"
     y3="5.117365"
     z3="9.648077" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.188642"
     y3="3.586846"
     z3="9.658399" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.186380"
     y3="0.912107"
     z3="9.669214" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.238838"
     y3="-1.735459"
     z3="9.669580" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.249196"
     y3="-4.011386"
     z3="9.680464" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.249452"
     y3="-4.320990"
     z3="9.682284" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.389357"
     y3="-2.396967"
     z3="9.640069" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.3822900
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.6486227
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.0626703
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.1895583
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3968.7637746
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-3.9673214
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.2036326
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3968.8821974
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8172939
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1789004
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3968.9579798
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7786780
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1745317
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.0124421
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7559512
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1735592
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.0528656
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7466546
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1732674
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.0829864
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7420310
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1731661
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.1055257
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7396637
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1731744
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.1224659
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7384187
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1731271
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.1351029
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7377564
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1731181
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.1446025
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7373872
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1731310
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.1517452
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7371777
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1731875
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.1571484
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7370503
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1731828
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.1611537
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7369795
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1731395
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.1641178
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7369393
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1731379
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.1663716
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7369113
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1731551
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.1680804
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7368932
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1731484
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.1693424
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7368801
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1731496
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.1702950
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7368729
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.1731341
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.1709932
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7368685
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3969.171533
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> 1.402
    0.209 0.118 -0.104 2.864 0.043 1.481 0.068 0.000 1.052 -2.282 -0.007 -0.542
    1.035 -0.011 -0.763 -1.337 -0.024 2.954 0.176 -0.001 -4.868 2.747 -0.016
    0.625 -1.519 0.011 -5.894 2.837 -0.009 -5.640 -5.124 0.039 6.422 -5.139
    0.037 0.105 3.105 0.008 1.053 0.337 0.001 -0.243 0.637 0.015 1.127 -0.723
    -0.002 -0.596 -0.051 -0.003 1.178 -0.221 0.003 1.159 1.274 -0.004 -0.753
    1.323 -0.052 0.698 -0.232 0.007
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.006 -0.001 0.006
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.2498
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0782
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.2498
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.768697"
     y3="0.220620"
     z3="9.672431" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.815273"
     y3="1.190324"
     z3="9.675848" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.307660"
     y3="-0.759419"
     z3="9.666254" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.081329"
     y3="-0.954995"
     z3="9.663986" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.483101"
     y3="0.656703"
     z3="9.672806" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.091901"
     y3="2.563780"
     z3="9.684556" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.024968"
     y3="3.414138"
     z3="9.671984" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.297940"
     y3="2.876228"
     z3="9.664261" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.571723"
     y3="1.529719"
     z3="9.669620" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.111899"
     y3="-1.871133"
     z3="9.668988" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.554791"
     y3="-3.100944"
     z3="9.674516" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.789009"
     y3="-3.274326"
     z3="9.666794" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.675871"
     y3="-2.222652"
     z3="9.656193" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.699032"
     y3="3.148341"
     z3="9.700269" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.261838"
     y3="5.114126"
     z3="9.647858" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.148234"
     y3="3.553079"
     z3="9.658740" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.181858"
     y3="0.913644"
     z3="9.669242" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.186552"
     y3="-1.741817"
     z3="9.669495" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.218440"
     y3="-3.968970"
     z3="9.680117" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.228727"
     y3="-4.272325"
     z3="9.681897" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.385987"
     y3="-2.397069"
     z3="9.639980" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.1120429
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.4258833
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-5.0182039
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6148628
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.7296796
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-3.1616265
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.9961816
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.7973621
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.4675750
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.9835636
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.8448134
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.4534923
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.9813187
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.8791279
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.4658388
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.9807728
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.9046087
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.4716423
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.9806268
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.9236403
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.4748757
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.9805287
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.9378300
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.4766289
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.9805234
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.9485124
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.4775603
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.9805740
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.9565700
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.4780355
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.9805330
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.9625314
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.4782902
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.9805486
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.9670479
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.4784203
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.9805627
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.9704374
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.4784813
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.9805455
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.9729515
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.4785147
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.9805326
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.9748372
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.4785280
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.9805414
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.9762699
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.4785301
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3969.977336
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> 0.691
    0.212 0.143 0.636 0.402 0.027 0.621 0.495 0.011 0.982 0.113 -0.001 -0.316
    -0.204 -0.017 0.535 -0.120 -0.006 1.246 0.517 -0.020 -1.501 1.096 0.010
    -0.204 -0.948 0.008 -2.138 1.175 -0.004 -1.618 -1.806 -0.001 2.230 -1.694
    0.021 0.694 1.253 0.004 0.589 0.128 -0.004 -0.196 0.482 0.018 -0.891 0.868
    -0.015 -0.526 -0.102 -0.003 -1.363 0.123 0.004 -0.466 -0.823 0.012 0.344
    -1.046 -0.019 0.513 -0.110 0.008
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.005 0.000 0.007
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0867
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0301
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0867
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.783176"
     y3="0.225955"
     z3="9.676138" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.834017"
     y3="1.188499"
     z3="9.676438" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.296250"
     y3="-0.745664"
     z3="9.666571" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.104957"
     y3="-0.941066"
     z3="9.663972" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.489950"
     y3="0.646350"
     z3="9.672350" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.111197"
     y3="2.567194"
     z3="9.684495" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.001614"
     y3="3.429214"
     z3="9.671401" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.314816"
     y3="2.890997"
     z3="9.664661" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.580766"
     y3="1.509038"
     z3="9.669797" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.142299"
     y3="-1.849314"
     z3="9.668889" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.574493"
     y3="-3.125020"
     z3="9.674293" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.825575"
     y3="-3.294170"
     z3="9.667085" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.696283"
     y3="-2.201118"
     z3="9.656276" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.712013"
     y3="3.150695"
     z3="9.700153" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.257152"
     y3="5.125503"
     z3="9.648338" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.185084"
     y3="3.586417"
     z3="9.658276" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.194726"
     y3="0.910842"
     z3="9.669166" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.238547"
     y3="-1.736372"
     z3="9.669611" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.242128"
     y3="-4.005344"
     z3="9.680531" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.245304"
     y3="-4.316147"
     z3="9.681679" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.398064"
     y3="-2.399276"
     z3="9.640193" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.5080810
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.4319503
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.4592147
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3971.1214815
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.1369358
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-3.4028456
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.4121275
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.2087327
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7251581
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.4008827
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.2573327
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7960158
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.3999115
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.2930192
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8003696
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.3996687
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.3196261
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8003694
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.3996927
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.3396937
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7991288
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.3995930
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.3546045
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7981270
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.3996591
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.3659215
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7974329
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.3996667
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.3743650
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7970170
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.3996898
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.3807142
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7967515
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.3996402
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.3854087
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7966115
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.3996567
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.3889832
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7965083
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.3996705
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.3916655
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7964445
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.3996373
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.3936335
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7964165
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.3996230
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.3951202
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7963922
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.3996131
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.3962360
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7963819
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.3996203
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.3970875
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7963677
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.397710
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> 0.793
    0.447 0.088 -0.450 0.794 0.032 0.178 -1.121 0.001 0.012 -0.239 0.018 0.895
    0.884 -0.007 0.138 -0.283 -0.011 -0.515 -0.348 -0.018 -0.687 0.564 0.015
    -0.099 0.932 0.000 -0.873 -0.621 0.000 0.028 -0.126 -0.016 -0.222 -0.737
    0.025 0.150 -0.266 0.014 0.797 0.206 -0.001 -0.048 0.604 0.015 -0.104 0.233
    -0.008 -0.548 -0.177 -0.003 -0.601 0.195 0.003 -0.199 -0.460 0.007 0.301
    -0.443 -0.025 0.759 -0.015 0.007
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.011 0.001 0.005
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0436
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0167
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0436
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.806342"
     y3="0.234491"
     z3="9.682071" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.864006"
     y3="1.185580"
     z3="9.677384" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.277996"
     y3="-0.723656"
     z3="9.667078" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.142763"
     y3="-0.918779"
     z3="9.663949" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.500907"
     y3="0.629784"
     z3="9.671622" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.142071"
     y3="2.572656"
     z3="9.684399" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="0.035753"
     y3="3.453336"
     z3="9.670469" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.341819"
     y3="2.914628"
     z3="9.665303" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.595234"
     y3="1.475949"
     z3="9.670080" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.190939"
     y3="-1.814405"
     z3="9.668731" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.606017"
     y3="-3.163542"
     z3="9.673937" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.884079"
     y3="-3.325921"
     z3="9.667550" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.728943"
     y3="-2.166662"
     z3="9.656408" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.732782"
     y3="3.154462"
     z3="9.699968" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.249654"
     y3="5.143705"
     z3="9.649106" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.244042"
     y3="3.639758"
     z3="9.657533" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.215315"
     y3="0.906359"
     z3="9.669045" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.321739"
     y3="-1.727658"
     z3="9.669796" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.280028"
     y3="-4.063542"
     z3="9.681192" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.271826"
     y3="-4.386264"
     z3="9.681331" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.417387"
     y3="-2.402807"
     z3="9.640535" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.2599539
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3968.7116028
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6917161
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3972.7933011
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3968.8569631
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-3.7705495
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.9271256
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.1111734
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-3.8818348
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.8754142
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.3038873
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.1112503
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.8722343
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.4461912
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.1085309
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.8717079
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.5525491
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.1096220
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.8716993
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.6324222
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.1074944
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.8716640
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.6922358
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.1058255
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.8716700
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.7371098
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.1046959
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.8716509
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.7707351
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.1039969
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.8716266
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.7959416
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.1035611
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.8716297
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.8148668
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.1032930
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.8716214
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.8290496
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.1031251
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.8716137
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.8396850
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.1030147
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.8716017
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.8476553
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.1029499
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.8715787
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.8536189
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.1029071
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.8715888
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.8581190
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.1028744
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.8715859
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.8614836
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.1028589
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.8715925
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.8640157
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.1028406
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.8715591
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.8658766
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.1028387
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3969.8715675
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.8673056
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.1028265
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3969.868376
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> 1.138
    0.850 0.004 -1.828 1.579 0.038 -0.476 -3.732 -0.017 -1.424 -0.805 0.041
    2.380 2.672 0.012 -0.495 -0.509 -0.019 -2.600 -1.416 -0.013 0.277 -0.200
    0.013 -0.080 3.367 -0.008 0.691 -2.618 0.007 1.642 1.820 -0.024 -2.769 0.434
    0.024 -0.517 -2.577 0.027 1.153 0.333 0.004 0.180 0.813 0.010 0.931 -0.630
    0.007 -0.582 -0.290 -0.002 0.543 0.320 0.001 0.179 0.057 -0.000 0.255 0.426
    -0.031 1.153 0.129 0.004
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.010 0.001 0.003
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.1452
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0470
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.1452
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.786064"
     y3="0.227019"
     z3="9.676878" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.837756"
     y3="1.188135"
     z3="9.676556" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.293974"
     y3="-0.742921"
     z3="9.666634" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.109671"
     y3="-0.938287"
     z3="9.663969" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.491316"
     y3="0.644284"
     z3="9.672259" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.115047"
     y3="2.567875"
     z3="9.684484" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="0.003045"
     y3="3.432222"
     z3="9.671285" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.318183"
     y3="2.893943"
     z3="9.664741" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.582570"
     y3="1.504913"
     z3="9.669832" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.148363"
     y3="-1.844962"
     z3="9.668869" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.578423"
     y3="-3.129823"
     z3="9.674249" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.832869"
     y3="-3.298129"
     z3="9.667143" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.700355"
     y3="-2.196822"
     z3="9.656292" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.714602"
     y3="3.151165"
     z3="9.700130" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.256217"
     y3="5.127772"
     z3="9.648434" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.192434"
     y3="3.593067"
     z3="9.658183" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.197293"
     y3="0.910283"
     z3="9.669151" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.248919"
     y3="-1.735285"
     z3="9.669634" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.246853"
     y3="-4.012600"
     z3="9.680613" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.248610"
     y3="-4.324889"
     z3="9.681636" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.400473"
     y3="-2.399716"
     z3="9.640236" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.7121158
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3971.1809771
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.2038717
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3972.5376423
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.6554658
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.2887116
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.4436815
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.8371173
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-5.0827390
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.4112839
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.9819096
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8688016
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.4088754
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.0888594
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8592883
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.4084189
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.1687652
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8573918
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.4082756
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.2286301
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8586161
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.4082106
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.2735067
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8597979
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.4082093
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.3071920
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8605662
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.4082145
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.3324555
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8610201
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.4082486
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.3514310
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8612598
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.4082261
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.3656136
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8613908
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.4082447
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.3762856
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8614421
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.4082757
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.3843065
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8614682
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.4082446
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.3902677
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8614784
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.4082322
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.3947496
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8614787
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.4082609
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.3981490
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8614673
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.4082406
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.4006567
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8614726
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.4082403
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.4025523
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8614635
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.4082110
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.4039450
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8614642
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.405033
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> 0.824
    0.497 0.077 -0.649 0.879 0.033 0.090 -1.446 -0.001 -0.176 -0.309 0.021 1.109
    1.106 -0.004 0.060 -0.314 -0.012 -0.824 -0.500 -0.018 -0.543 0.460 0.015
    -0.087 1.277 -0.001 -0.644 -0.930 0.001 0.298 0.172 -0.018 -0.630 -0.567
    0.026 0.053 -0.563 0.016 0.842 0.222 -0.000 -0.019 0.628 0.015 0.039 0.115
    -0.007 -0.552 -0.192 -0.003 -0.452 0.214 0.004 -0.146 -0.389 0.006 0.293
    -0.326 -0.026 0.808 0.004 0.006
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.012 0.002 0.005
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0563
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0191
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0563
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.825062"
     y3="0.248139"
     z3="9.682186" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.828248"
     y3="1.217593"
     z3="9.678129" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.282777"
     y3="-0.783814"
     z3="9.666812" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.120139"
     y3="-0.939281"
     z3="9.664704" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.457340"
     y3="0.675681"
     z3="9.671793" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.130735"
     y3="2.559290"
     z3="9.684014" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.009335"
     y3="3.425343"
     z3="9.670257" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.349045"
     y3="2.920413"
     z3="9.665549" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.591994"
     y3="1.535023"
     z3="9.669929" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.192282"
     y3="-1.862129"
     z3="9.668847" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.581873"
     y3="-3.140759"
     z3="9.673457" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.836585"
     y3="-3.331918"
     z3="9.668253" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.716590"
     y3="-2.201333"
     z3="9.656922" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.753180"
     y3="3.160587"
     z3="9.700041" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.252269"
     y3="5.157758"
     z3="9.649288" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.217001"
     y3="3.620574"
     z3="9.657597" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.225653"
     y3="0.901593"
     z3="9.669007" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.301331"
     y3="-1.723966"
     z3="9.669866" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.268648"
     y3="-4.051807"
     z3="9.681099" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.270513"
     y3="-4.367149"
     z3="9.680566" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.437228"
     y3="-2.401128"
     z3="9.640610" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.5752901
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3968.0416887
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6016460
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.7244475
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.4076508
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.5226882
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.5218414
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.4430448
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.5182970
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.5124790
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.4608983
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.5311860
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.5113668
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.4736136
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.5371366
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.5111948
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.4830805
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.5396813
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.5110715
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.4900443
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.5408153
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.5110700
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.4953192
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.5413438
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.5110665
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.4992604
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.5416262
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.5110608
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5022090
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.5417899
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.5110718
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5044340
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.5418840
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.5110791
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5061012
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.5419407
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.5110627
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5073294
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.5419788
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.5110916
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5082917
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.5420005
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.5110834
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5089835
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.5420152
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.5110302
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5094553
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.5420316
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.509856
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.804
    0.065 -0.015 1.581 -1.195 0.035 -0.747 1.328 0.007 0.696 -0.021 0.047 -1.603
    -0.959 -0.009 -0.196 2.121 -0.008 -0.041 0.213 -0.007 0.095 0.394 0.005
    0.336 -0.176 -0.002 0.538 -0.575 -0.003 -0.437 -0.799 0.003 -0.145 0.409
    0.004 -0.205 -1.332 0.024 -0.053 -0.091 -0.009 -0.098 -0.266 0.021 -0.027
    0.225 -0.003 0.251 0.077 -0.002 0.025 0.098 0.003 0.493 0.378 -0.006 0.014
    0.102 -0.027 0.191 0.049 0.013
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.005 0.002 0.003
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0825
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0219
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0825
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.811029"
     y3="0.240539"
     z3="9.680276" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.831669"
     y3="1.206993"
     z3="9.677563" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.286806"
     y3="-0.769100"
     z3="9.666748" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.116372"
     y3="-0.938923"
     z3="9.664440" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.469565"
     y3="0.664384"
     z3="9.671961" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.125090"
     y3="2.562379"
     z3="9.684183" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.004880"
     y3="3.427818"
     z3="9.670627" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.337940"
     y3="2.910889"
     z3="9.665258" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.588603"
     y3="1.524189"
     z3="9.669894" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.176479"
     y3="-1.855952"
     z3="9.668855" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.580632"
     y3="-3.136824"
     z3="9.673742" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.835248"
     y3="-3.319760"
     z3="9.667854" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.710748"
     y3="-2.199710"
     z3="9.656696" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.739299"
     y3="3.157197"
     z3="9.700073" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.253689"
     y3="5.146969"
     z3="9.648980" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.208161"
     y3="3.610677"
     z3="9.657808" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.215448"
     y3="0.904720"
     z3="9.669059" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.282472"
     y3="-1.728039"
     z3="9.669783" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.260806"
     y3="-4.037699"
     z3="9.680924" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.262632"
     y3="-4.351943"
     z3="9.680951" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.424003"
     y3="-2.400620"
     z3="9.640475" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.5754577
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3971.3955490
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6331125
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.5954016
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5535573
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6376875
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.5684820
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5581719
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6577754
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.5673173
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5605577
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6506767
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.5671822
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5622290
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6483907
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.5670669
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5633767
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6473880
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.5671047
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5643443
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6469485
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.5670658
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5649979
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6467604
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.5671174
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5655674
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6466420
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.5671206
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5659584
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6465859
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.5670875
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5662160
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6465548
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.5670682
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5664146
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6465344
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.5670643
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5665741
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6465166
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.566693
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.305
    0.228 0.018 0.758 -0.479 0.033 -0.465 0.480 0.004 0.390 -0.115 0.038 -0.583
    -0.304 -0.008 -0.115 1.233 -0.009 -0.311 -0.040 -0.011 -0.135 0.420 0.009
    0.198 0.317 -0.002 0.119 -0.701 -0.002 -0.184 -0.467 -0.005 -0.305 0.075
    0.012 -0.118 -1.075 0.022 0.252 0.014 -0.006 -0.071 0.037 0.019 -0.000 0.185
    -0.005 -0.029 -0.017 -0.002 -0.141 0.142 0.004 0.280 0.122 -0.001 0.111
    -0.039 -0.027 0.406 0.031 0.011
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.010 0.002 0.003
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0479
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0124
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0479
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.817423"
     y3="0.256836"
     z3="9.683080" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.852434"
     y3="1.203681"
     z3="9.679298" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.297303"
     y3="-0.770577"
     z3="9.666942" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.133510"
     y3="-0.943094"
     z3="9.665974" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.474371"
     y3="0.667600"
     z3="9.671509" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.127919"
     y3="2.599059"
     z3="9.683685" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.020233"
     y3="3.423635"
     z3="9.669831" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.355282"
     y3="2.935700"
     z3="9.665879" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.586096"
     y3="1.547179"
     z3="9.669878" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.191013"
     y3="-1.886048"
     z3="9.668793" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.588106"
     y3="-3.156673"
     z3="9.673247" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.826824"
     y3="-3.331475"
     z3="9.668700" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.713686"
     y3="-2.236716"
     z3="9.657665" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.763702"
     y3="3.161605"
     z3="9.699841" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.249710"
     y3="5.160746"
     z3="9.649962" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.218474"
     y3="3.628248"
     z3="9.657409" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.228283"
     y3="0.900508"
     z3="9.668928" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.309059"
     y3="-1.718651"
     z3="9.670026" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.260800"
     y3="-4.050166"
     z3="9.681080" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.275430"
     y3="-4.370941"
     z3="9.679617" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.452682"
     y3="-2.400212"
     z3="9.640980" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6443431
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3969.6658254
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8202547
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.8555897
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5055340
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8341202
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6055202
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5331371
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.9751294
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6020592
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5505885
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.9065151
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6017237
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5633941
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8935890
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6016214
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5729345
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8894968
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6015916
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5800948
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8877736
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6015922
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5854761
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8868738
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6015859
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5895013
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8863557
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6015851
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5925226
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8860286
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6016024
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5948059
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8858209
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6016542
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5965570
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8856827
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6016175
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5977947
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8856049
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6016256
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5987585
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8855434
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6015973
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5994471
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8855094
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.599997
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> 0.067
    -0.748 -0.017 -0.416 1.188 0.020 0.180 -0.193 0.005 -0.451 -0.540 0.035
    0.086 0.007 0.007 0.000 -0.793 -0.003 0.131 1.058 -0.008 0.047 -0.262 0.003
    -0.238 -0.170 -0.002 0.186 0.583 -0.004 -0.154 -0.269 0.004 0.087 -0.824
    0.006 0.228 0.645 0.024 -0.129 0.096 -0.010 -0.160 -0.205 0.018 -0.230 0.393
    -0.002 0.415 0.190 -0.002 0.375 -0.095 0.001 0.112 -0.174 -0.002 -0.166
    0.306 -0.027 -0.165 -0.092 0.017
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.008 0.004 0.002
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0462
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0131
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0462
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.814918"
     y3="0.250451"
     z3="9.681981" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.844298"
     y3="1.204979"
     z3="9.678618" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.293191"
     y3="-0.769998"
     z3="9.666866" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.126796"
     y3="-0.941460"
     z3="9.665373" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.472488"
     y3="0.666340"
     z3="9.671686" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.126811"
     y3="2.584689"
     z3="9.683880" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.014218"
     y3="3.425274"
     z3="9.670143" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.348488"
     y3="2.925979"
     z3="9.665636" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.587078"
     y3="1.538172"
     z3="9.669884" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.185319"
     y3="-1.874257"
     z3="9.668817" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.585178"
     y3="-3.148897"
     z3="9.673441" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.830124"
     y3="-3.326885"
     z3="9.668368" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.712535"
     y3="-2.222218"
     z3="9.657285" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.754142"
     y3="3.159878"
     z3="9.699932" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.251269"
     y3="5.155348"
     z3="9.649577" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.214434"
     y3="3.621364"
     z3="9.657565" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.223255"
     y3="0.902158"
     z3="9.668979" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.298643"
     y3="-1.722329"
     z3="9.669930" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.260802"
     y3="-4.045282"
     z3="9.681019" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.270416"
     y3="-4.363498"
     z3="9.680140" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.441446"
     y3="-2.400372"
     z3="9.640782" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6343590
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.9672072
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8113342
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6672890
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6127294
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8140704
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6282661
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6170201
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7540032
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6277930
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6197675
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7780511
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6276922
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6217137
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7829799
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6276683
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6231936
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7845202
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6277017
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6243485
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7851675
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6276678
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6251539
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7855083
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6276950
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6258099
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7857041
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6277172
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6263036
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7858183
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6276970
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6266368
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7858998
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6276800
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6268849
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7859492
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.627066
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.088
    -0.363 -0.004 0.050 0.562 0.026 -0.060 0.053 0.004 -0.137 -0.379 0.036
    -0.164 -0.108 0.002 -0.057 -0.030 -0.006 -0.043 0.636 -0.009 -0.023 0.005
    0.005 -0.075 0.019 -0.002 0.169 0.087 -0.003 -0.166 -0.345 0.001 -0.062
    -0.473 0.008 0.084 -0.029 0.024 0.021 0.067 -0.009 -0.126 -0.116 0.019
    -0.137 0.311 -0.003 0.247 0.110 -0.003 0.177 -0.001 0.002 0.179 -0.055
    -0.002 -0.059 0.177 -0.028 0.055 -0.041 0.014
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.008 0.003 0.003
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0247
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0066
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0247
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.813526"
     y3="0.241370"
     z3="9.682769" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.853263"
     y3="1.226407"
     z3="9.680236" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.299117"
     y3="-0.768378"
     z3="9.667102" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.127038"
     y3="-0.958033"
     z3="9.667336" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.480658"
     y3="0.663070"
     z3="9.671596" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.125487"
     y3="2.595756"
     z3="9.683480" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.021091"
     y3="3.449360"
     z3="9.669505" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.355210"
     y3="2.934495"
     z3="9.666027" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.589234"
     y3="1.546620"
     z3="9.669786" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.183395"
     y3="-1.880858"
     z3="9.668660" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.594348"
     y3="-3.169393"
     z3="9.673309" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.824801"
     y3="-3.349751"
     z3="9.668981" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.716875"
     y3="-2.235777"
     z3="9.658561" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.763175"
     y3="3.164053"
     z3="9.699506" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.244896"
     y3="5.155305"
     z3="9.650652" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.223373"
     y3="3.639697"
     z3="9.657302" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.217665"
     y3="0.905155"
     z3="9.668832" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.300444"
     y3="-1.719219"
     z3="9.670108" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.253617"
     y3="-4.051663"
     z3="9.680994" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.272334"
     y3="-4.362761"
     z3="9.678558" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.453238"
     y3="-2.401879"
     z3="9.641526" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6490064
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.2072521
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8747182
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.7274550
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5943109
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.1742530
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6337760
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6047484
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6769655
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6317099
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6115389
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6748354
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6314514
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6165383
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6806043
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6313807
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6202398
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6819237
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6313559
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6230118
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6824385
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6313656
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6251110
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6826653
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6313818
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6266921
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6827850
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6313876
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6278708
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6828644
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6313895
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6287520
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6829143
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6313591
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6293810
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6829542
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6313724
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6298889
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6829650
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6313746
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6302619
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6829850
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6313716
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6305372
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6829939
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6313688
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6307429
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6829992
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.630919
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.178
    -0.036 0.001 -0.663 -1.098 -0.002 0.216 -0.388 0.010 -0.385 0.328 0.026
    0.510 0.629 0.014 -0.010 0.543 -0.001 0.014 -0.245 0.005 0.072 0.377 -0.003
    0.065 -0.217 -0.001 -0.013 -0.052 -0.000 0.482 0.556 -0.003 -0.067 0.535
    -0.006 -0.183 -0.304 0.026 -0.135 0.074 -0.010 -0.057 0.379 0.011 0.027
    0.097 0.002 0.072 0.089 -0.003 0.309 -0.065 0.000 -0.286 -0.580 0.001 0.127
    -0.427 -0.020 -0.147 -0.060 0.017
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.009 0.005 0.002
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0427
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0112
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0427
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.814183"
     y3="0.245657"
     z3="9.682397" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.849032"
     y3="1.216293"
     z3="9.679472" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.296320"
     y3="-0.769143"
     z3="9.666991" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.126924"
     y3="-0.950210"
     z3="9.666410" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.476802"
     y3="0.664613"
     z3="9.671638" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.126112"
     y3="2.590532"
     z3="9.683669" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.017847"
     y3="3.437991"
     z3="9.669806" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.352037"
     y3="2.930476"
     z3="9.665842" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.588217"
     y3="1.542633"
     z3="9.669833" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.184303"
     y3="-1.877742"
     z3="9.668734" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.590020"
     y3="-3.159718"
     z3="9.673371" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.827314"
     y3="-3.338958"
     z3="9.668692" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.714826"
     y3="-2.229377"
     z3="9.657959" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.758911"
     y3="3.162083"
     z3="9.699707" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.247904"
     y3="5.155325"
     z3="9.650145" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.219154"
     y3="3.631044"
     z3="9.657426" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.220303"
     y3="0.903741"
     z3="9.668901" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.299594"
     y3="-1.720687"
     z3="9.670024" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.257009"
     y3="-4.048651"
     z3="9.681006" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.271429"
     y3="-4.363109"
     z3="9.679304" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.447672"
     y3="-2.401168"
     z3="9.641175" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6506835
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.8355157
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6403582
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6681360
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6385493
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.9720476
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6474036
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6409594
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7351423
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6468729
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6423868
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7350970
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6468576
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6435402
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7323968
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6468309
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6443526
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7317720
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6468058
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6449496
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7315224
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6468218
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6454304
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7314115
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6468336
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6457903
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7313474
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6468284
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6460460
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7313119
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6467905
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6462038
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7312918
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6467861
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6463460
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7312734
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.646452
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.142
    -0.190 -0.002 -0.340 -0.326 0.011 0.088 -0.179 0.007 -0.269 -0.000 0.031
    0.210 0.288 0.008 -0.033 0.265 -0.003 -0.006 0.166 -0.002 0.027 0.204 0.001
    -0.001 -0.105 -0.001 0.073 0.012 -0.002 0.168 0.121 -0.001 -0.057 0.056
    0.000 -0.060 -0.184 0.024 -0.062 0.069 -0.009 -0.090 0.141 0.014 -0.052
    0.196 -0.000 0.155 0.100 -0.003 0.247 -0.035 0.001 -0.061 -0.325 -0.000
    0.034 -0.137 -0.023 -0.053 -0.051 0.015
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.009 0.003 0.003
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0132
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0051
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0132
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.810227"
     y3="0.237802"
     z3="9.682640" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.843947"
     y3="1.215977"
     z3="9.680313" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.296288"
     y3="-0.772915"
     z3="9.667249" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.120454"
     y3="-0.956114"
     z3="9.667862" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.474586"
     y3="0.670456"
     z3="9.671800" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.124840"
     y3="2.600921"
     z3="9.683451" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.020433"
     y3="3.450598"
     z3="9.669539" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.353776"
     y3="2.938462"
     z3="9.666000" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.589014"
     y3="1.543069"
     z3="9.669764" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.181832"
     y3="-1.879801"
     z3="9.668640" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.589195"
     y3="-3.164058"
     z3="9.673306" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.824036"
     y3="-3.345723"
     z3="9.668916" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.714901"
     y3="-2.238674"
     z3="9.659000" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.760619"
     y3="3.165245"
     z3="9.699328" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.243446"
     y3="5.158742"
     z3="9.650876" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.223599"
     y3="3.642347"
     z3="9.657330" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.214538"
     y3="0.907243"
     z3="9.668781" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.294207"
     y3="-1.720434"
     z3="9.670118" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.255928"
     y3="-4.058827"
     z3="9.680991" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.272949"
     y3="-4.366176"
     z3="9.678171" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.450567"
     y3="-2.402956"
     z3="9.641809" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6631991
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5888823
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7636742
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6786308
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6520752
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.5291844
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6602441
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6543689
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7021395
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6596947
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6556739
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6984827
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6596344
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6566556
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7000672
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6596220
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6573948
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7001949
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6596458
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6579772
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7002509
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6596847
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6584338
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7002853
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6596929
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6587550
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7003230
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6597116
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6590081
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7003521
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6597177
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6591902
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7003695
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.659320
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.231
    0.025 0.006 0.123 0.072 0.004 -0.047 0.124 0.011 0.060 -0.146 0.019 -0.009
    -0.145 0.009 -0.151 -0.178 -0.002 0.039 -0.132 0.004 -0.088 0.001 -0.002
    0.132 0.322 -0.001 0.045 -0.109 0.001 -0.059 0.040 0.001 0.155 0.097 -0.002
    -0.174 0.083 0.024 -0.098 0.071 -0.010 -0.057 0.364 0.011 0.044 0.091 0.002
    0.017 0.034 -0.003 0.157 -0.042 0.001 0.003 -0.186 -0.002 0.022 -0.205
    -0.021 -0.137 -0.058 0.017
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.010 0.005 0.003
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0142
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0042
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0142
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.810234"
     y3="0.237815"
     z3="9.682640" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.843956"
     y3="1.215978"
     z3="9.680312" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.296288"
     y3="-0.772909"
     z3="9.667248" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.120465"
     y3="-0.956104"
     z3="9.667860" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.474590"
     y3="0.670447"
     z3="9.671800" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.124843"
     y3="2.600903"
     z3="9.683451" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.020429"
     y3="3.450577"
     z3="9.669539" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.353773"
     y3="2.938449"
     z3="9.665999" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.589013"
     y3="1.543068"
     z3="9.669764" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.181836"
     y3="-1.879798"
     z3="9.668641" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.589197"
     y3="-3.164051"
     z3="9.673306" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.824041"
     y3="-3.345711"
     z3="9.668916" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.714901"
     y3="-2.238658"
     z3="9.658998" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.760617"
     y3="3.165240"
     z3="9.699328" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.243454"
     y3="5.158737"
     z3="9.650875" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.223591"
     y3="3.642328"
     z3="9.657331" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.214547"
     y3="0.907237"
     z3="9.668781" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.294216"
     y3="-1.720434"
     z3="9.670118" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.255930"
     y3="-4.058810"
     z3="9.680991" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.272946"
     y3="-4.366171"
     z3="9.678173" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.450562"
     y3="-2.402953"
     z3="9.641808" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6596934
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6594071
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7003413
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.659703
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.232
    0.025 0.006 0.123 0.072 0.004 -0.047 0.123 0.011 0.060 -0.146 0.019 -0.009
    -0.145 0.009 -0.152 -0.178 -0.002 0.039 -0.133 0.004 -0.088 0.002 -0.002
    0.133 0.322 -0.001 0.045 -0.109 0.001 -0.059 0.040 0.001 0.155 0.097 -0.002
    -0.174 0.082 0.024 -0.099 0.071 -0.010 -0.057 0.364 0.011 0.044 0.091 0.002
    0.017 0.034 -0.003 0.157 -0.042 0.001 0.002 -0.186 -0.002 0.022 -0.205
    -0.021 -0.137 -0.058 0.017
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.010 0.005 0.003
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0142
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0042
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0142
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.801098"
     y3="0.232661"
     z3="9.682979" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.843484"
     y3="1.217660"
     z3="9.681045" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.297518"
     y3="-0.772401"
     z3="9.667737" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.117263"
     y3="-0.964390"
     z3="9.669445" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.473183"
     y3="0.670906"
     z3="9.672164" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.119845"
     y3="2.603843"
     z3="9.683238" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.021306"
     y3="3.456361"
     z3="9.669448" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.357412"
     y3="2.944414"
     z3="9.666057" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.586047"
     y3="1.552012"
     z3="9.669681" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.178799"
     y3="-1.884236"
     z3="9.668601" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.590163"
     y3="-3.166188"
     z3="9.673293" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.825760"
     y3="-3.348125"
     z3="9.669035" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.710304"
     y3="-2.243348"
     z3="9.660412" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.759246"
     y3="3.169491"
     z3="9.698784" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.238631"
     y3="5.171007"
     z3="9.651707" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.225721"
     y3="3.653144"
     z3="9.657317" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.209815"
     y3="0.910738"
     z3="9.668616" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.286015"
     y3="-1.721365"
     z3="9.670204" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.255064"
     y3="-4.071324"
     z3="9.680928" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.274669"
     y3="-4.373929"
     z3="9.676777" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.449047"
     y3="-2.405820"
     z3="9.642723" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6720777
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6180730
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6698857
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6778676
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6675601
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7853538
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6708715
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6685274
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7032940
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6706573
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6690738
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7029831
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6706336
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6694647
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7018042
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6706351
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6697617
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7015408
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6706517
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6699974
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7014751
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6706501
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6701597
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7014598
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6706485
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6702808
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7014544
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6706024
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6703266
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7014515
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.670412
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.006
    0.065 0.013 0.043 -0.097 -0.004 -0.076 -0.021 0.014 -0.077 0.249 0.013
    -0.163 0.017 0.009 0.034 -0.118 0.001 -0.057 -0.042 0.004 0.029 0.180 -0.004
    0.120 0.041 0.000 0.039 0.055 0.004 -0.017 -0.278 0.003 -0.007 -0.193 0.002
    0.110 0.071 0.018 -0.161 0.048 -0.010 -0.054 0.191 0.011 0.076 0.024 0.003
    -0.009 0.033 -0.003 -0.006 -0.044 0.000 0.111 0.028 -0.004 -0.032 -0.061
    -0.018 -0.184 -0.047 0.018
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.011 0.004 0.003
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0108
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0033
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0108
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.786481"
     y3="0.224414"
     z3="9.683523" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.842729"
     y3="1.220353"
     z3="9.682217" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.299486"
     y3="-0.771588"
     z3="9.668519" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.112141"
     y3="-0.977647"
     z3="9.671982" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.470932"
     y3="0.671641"
     z3="9.672746" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.111850"
     y3="2.608545"
     z3="9.682896" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.022710"
     y3="3.465615"
     z3="9.669302" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.363234"
     y3="2.953958"
     z3="9.666149" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.581300"
     y3="1.566322"
     z3="9.669549" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.173939"
     y3="-1.891339"
     z3="9.668537" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.591709"
     y3="-3.169608"
     z3="9.673272" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.828511"
     y3="-3.351988"
     z3="9.669225" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.702948"
     y3="-2.250850"
     z3="9.662673" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.757052"
     y3="3.176292"
     z3="9.697913" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.230914"
     y3="5.190640"
     z3="9.653039" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.229129"
     y3="3.670449"
     z3="9.657295" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.202244"
     y3="0.916340"
     z3="9.668352" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.272893"
     y3="-1.722853"
     z3="9.670341" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.253679"
     y3="-4.091347"
     z3="9.680826" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.277425"
     y3="-4.386342"
     z3="9.674544" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.446622"
     y3="-2.410408"
     z3="9.644187" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6566114
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.5804357
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6534641
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6703004
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6452013
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.8250394
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6532836
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6475541
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7024017
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6527299
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6488662
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7022896
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6526812
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6498301
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7005782
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6527003
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6505703
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7002032
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6526946
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6510991
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7001252
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6526774
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6514813
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7001073
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6527015
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6518046
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7000983
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6527014
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6520288
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7000877
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6526906
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6521862
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7000846
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.652303
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> 0.432
    0.120 0.024 -0.082 -0.362 -0.016 -0.123 -0.253 0.018 -0.300 0.886 0.002
    -0.408 0.273 0.009 0.331 -0.023 0.006 -0.211 0.099 0.004 0.207 0.481 -0.008
    0.092 -0.419 0.003 0.031 0.322 0.008 0.060 -0.785 0.004 -0.275 -0.668 0.005
    0.580 0.051 0.008 -0.262 0.009 -0.011 -0.051 -0.076 0.012 0.131 -0.084 0.004
    -0.051 0.034 -0.004 -0.277 -0.048 -0.000 0.273 0.366 -0.008 -0.119 0.181
    -0.013 -0.256 -0.029 0.019
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.011 0.003 0.003
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0345
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0101
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0345
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.799745"
     y3="0.231897"
     z3="9.683030" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.843414"
     y3="1.217910"
     z3="9.681153" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.297700"
     y3="-0.772325"
     z3="9.667809" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.116789"
     y3="-0.965617"
     z3="9.669680" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.472974"
     y3="0.670974"
     z3="9.672217" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.119105"
     y3="2.604278"
     z3="9.683206" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.021436"
     y3="3.457218"
     z3="9.669435" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.357951"
     y3="2.945298"
     z3="9.666065" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.585607"
     y3="1.553337"
     z3="9.669669" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.178349"
     y3="-1.884894"
     z3="9.668595" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.590306"
     y3="-3.166505"
     z3="9.673291" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.826015"
     y3="-3.348483"
     z3="9.669053" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.709623"
     y3="-2.244042"
     z3="9.660621" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.759043"
     y3="3.170121"
     z3="9.698703" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.237916"
     y3="5.172825"
     z3="9.651830" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.226037"
     y3="3.654746"
     z3="9.657315" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.209114"
     y3="0.911257"
     z3="9.668592" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.284800"
     y3="-1.721502"
     z3="9.670216" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.254936"
     y3="-4.073178"
     z3="9.680919" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.274924"
     y3="-4.375079"
     z3="9.676570" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.448822"
     y3="-2.406245"
     z3="9.642859" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6739371
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.7339124
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7437226
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6851434
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6647100
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.5884488
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6713082
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6666396
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6993228
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6709170
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6677703
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6993858
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6708867
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6685648
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7009595
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6708512
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6691166
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7012958
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6708518
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6695525
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7013736
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6708228
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6698488
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7013910
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6708009
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6700706
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7014042
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6708347
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6702870
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7014015
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6708251
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6704144
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7014105
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.670518
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> 0.031
    0.072 0.015 0.031 -0.122 -0.005 -0.081 -0.042 0.014 -0.098 0.309 0.012
    -0.185 0.041 0.009 0.063 -0.109 0.002 -0.072 -0.029 0.004 0.046 0.207 -0.005
    0.116 -0.002 0.001 0.038 0.080 0.004 -0.011 -0.326 0.003 -0.031 -0.237 0.002
    0.153 0.068 0.017 -0.171 0.044 -0.010 -0.054 0.166 0.011 0.081 0.015 0.003
    -0.014 0.033 -0.003 -0.030 -0.045 0.000 0.127 0.060 -0.004 -0.041 -0.040
    -0.018 -0.191 -0.045 0.018
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.011 0.004 0.003
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0127
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0038
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0127
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.792271"
     y3="0.229316"
     z3="9.683785" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.843921"
     y3="1.215759"
     z3="9.681679" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.301276"
     y3="-0.773132"
     z3="9.668693" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.110877"
     y3="-0.963899"
     z3="9.671509" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.477268"
     y3="0.672651"
     z3="9.672833" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.116412"
     y3="2.603687"
     z3="9.683062" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.024411"
     y3="3.461672"
     z3="9.669471" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.359906"
     y3="2.957061"
     z3="9.665978" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.579357"
     y3="1.561526"
     z3="9.669612" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.174396"
     y3="-1.886559"
     z3="9.668687" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.591527"
     y3="-3.178326"
     z3="9.673366" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.826655"
     y3="-3.357866"
     z3="9.669221" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.710022"
     y3="-2.246290"
     z3="9.662428" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.752600"
     y3="3.175371"
     z3="9.697888" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.231839"
     y3="5.189162"
     z3="9.652934" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.225556"
     y3="3.665154"
     z3="9.657395" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.205172"
     y3="0.915491"
     z3="9.668337" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.278154"
     y3="-1.723718"
     z3="9.670296" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.250303"
     y3="-4.082886"
     z3="9.680725" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.275272"
     y3="-4.383447"
     z3="9.674740" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.441654"
     y3="-2.410249"
     z3="9.644240" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6800096
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6896361
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7229895
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6880654
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6727394
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.9497229
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6778596
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6742343
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7895674
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6774944
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6750589
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7887987
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6774173
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6756335
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7874004
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6774222
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6760938
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7870561
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6775136
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6765197
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7868520
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6774831
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6767384
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7867378
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6774783
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6769200
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7866613
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6774344
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6770157
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7866080
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6774470
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6771330
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7865679
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.677211
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> 0.267
    0.109 0.015 -0.213 0.036 -0.008 -0.070 0.071 0.016 0.070 -0.099 0.004 0.052
    0.019 0.008 -0.006 -0.024 0.000 0.081 0.164 0.003 0.112 -0.018 -0.003 -0.172
    0.048 0.001 0.009 -0.317 0.009 0.147 0.124 -0.001 -0.039 0.005 0.002 -0.227
    0.100 0.015 -0.110 0.046 -0.009 -0.047 -0.118 0.013 0.009 0.046 0.002 0.016
    0.061 -0.003 -0.133 -0.035 -0.000 0.003 -0.041 -0.005 -0.006 -0.061 -0.013
    -0.024 -0.037 0.017
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.011 0.003 0.003
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0123
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0035
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0123
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.793759"
     y3="0.229830"
     z3="9.683635" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.843820"
     y3="1.216187"
     z3="9.681574" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.300564"
     y3="-0.772972"
     z3="9.668517" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.112054"
     y3="-0.964241"
     z3="9.671145" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.476413"
     y3="0.672317"
     z3="9.672711" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.116948"
     y3="2.603805"
     z3="9.683091" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.023819"
     y3="3.460785"
     z3="9.669464" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.359517"
     y3="2.954720"
     z3="9.665995" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.580602"
     y3="1.559896"
     z3="9.669623" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.175183"
     y3="-1.886228"
     z3="9.668669" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.591284"
     y3="-3.175973"
     z3="9.673351" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.826528"
     y3="-3.355998"
     z3="9.669188" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.709943"
     y3="-2.245843"
     z3="9.662069" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.753882"
     y3="3.174326"
     z3="9.698050" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.233049"
     y3="5.185910"
     z3="9.652714" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.225651"
     y3="3.663082"
     z3="9.657379" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.205956"
     y3="0.914648"
     z3="9.668388" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.279477"
     y3="-1.723277"
     z3="9.670280" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.251225"
     y3="-4.080953"
     z3="9.680763" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.275202"
     y3="-4.381781"
     z3="9.675104" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.443081"
     y3="-2.409452"
     z3="9.643965" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6779805
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6741383
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7823072
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6782599
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6776417
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7367422
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6778903
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6777443
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7689499
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6778671
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6777689
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7690449
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6778637
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6777917
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7693239
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6778517
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6777981
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7693868
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6778666
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6778265
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7694283
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.677819
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> 0.219
    0.103 0.014 -0.165 0.005 -0.007 -0.072 0.048 0.015 0.035 -0.018 0.006 0.006
    0.023 0.009 0.007 -0.041 0.001 0.052 0.128 0.003 0.101 0.027 -0.003 -0.115
    0.038 0.001 0.016 -0.239 0.008 0.115 0.035 -0.000 -0.037 -0.043 0.002 -0.152
    0.094 0.016 -0.124 0.046 -0.010 -0.050 -0.065 0.013 0.024 0.040 0.002 0.011
    0.056 -0.003 -0.112 -0.037 -0.000 0.028 -0.021 -0.005 -0.013 -0.056 -0.014
    -0.058 -0.038 0.017
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.011 0.003 0.002
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0093
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0027
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0093
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.797151"
     y3="0.231996"
     z3="9.684624" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.838105"
     y3="1.215060"
     z3="9.681631" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.305396"
     y3="-0.771703"
     z3="9.669621" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.109723"
     y3="-0.963845"
     z3="9.672477" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.478828"
     y3="0.674166"
     z3="9.673399" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.115543"
     y3="2.601933"
     z3="9.683025" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.023763"
     y3="3.468175"
     z3="9.669610" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.357043"
     y3="2.962926"
     z3="9.665815" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.580966"
     y3="1.566287"
     z3="9.669617" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.172186"
     y3="-1.895959"
     z3="9.669030" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.587823"
     y3="-3.181951"
     z3="9.673384" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.825561"
     y3="-3.363305"
     z3="9.669372" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.704638"
     y3="-2.243786"
     z3="9.663746" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.745429"
     y3="3.179235"
     z3="9.697196" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.227520"
     y3="5.193565"
     z3="9.653860" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.224478"
     y3="3.670903"
     z3="9.657500" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.203144"
     y3="0.919276"
     z3="9.668106" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.279500"
     y3="-1.725994"
     z3="9.670319" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.247376"
     y3="-4.087649"
     z3="9.680477" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.274957"
     y3="-4.388968"
     z3="9.673479" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.436586"
     y3="-2.413293"
     z3="9.645436" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6830825
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6135239
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7508557
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6853784
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6807910
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6395738
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6822422
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6811773
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7116598
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6822039
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6814760
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7144127
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6821712
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6816365
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7154978
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6821374
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6817391
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7158705
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6821527
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6818548
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7160449
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6821541
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6819310
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7161460
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6821512
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6819839
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7162158
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6821506
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6820252
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7162556
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.682072
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.043
    0.039 0.001 0.145 0.079 -0.001 0.022 -0.156 0.014 -0.007 0.139 0.010 -0.150
    -0.005 0.004 -0.201 0.128 -0.003 0.175 -0.013 0.005 -0.035 -0.085 -0.002
    -0.036 0.073 0.002 -0.150 0.149 0.010 0.012 -0.105 0.001 0.150 0.153 0.002
    -0.149 -0.183 0.010 -0.008 0.041 -0.008 -0.011 -0.082 0.013 0.041 0.021
    0.001 -0.041 0.052 -0.004 0.001 -0.103 -0.000 0.022 -0.006 -0.006 0.002
    -0.029 -0.010 -0.017 -0.018 0.017
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.011 0.004 0.002
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0078
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0030
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0078
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.796558"
     y3="0.231618"
     z3="9.684451" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.839104"
     y3="1.215257"
     z3="9.681621" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.304552"
     y3="-0.771924"
     z3="9.669428" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.110131"
     y3="-0.963914"
     z3="9.672244" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.478406"
     y3="0.673843"
     z3="9.673279" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.115789"
     y3="2.602260"
     z3="9.683037" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.023773"
     y3="3.466884"
     z3="9.669585" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.357476"
     y3="2.961492"
     z3="9.665847" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.580902"
     y3="1.565170"
     z3="9.669618" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.172710"
     y3="-1.894259"
     z3="9.668967" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.588428"
     y3="-3.180906"
     z3="9.673379" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.825730"
     y3="-3.362028"
     z3="9.669340" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.705565"
     y3="-2.244145"
     z3="9.663453" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.746906"
     y3="3.178377"
     z3="9.697345" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.228486"
     y3="5.192228"
     z3="9.653660" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.224683"
     y3="3.669536"
     z3="9.657479" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.203636"
     y3="0.918468"
     z3="9.668155" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.279496"
     y3="-1.725519"
     z3="9.670312" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.248049"
     y3="-4.086479"
     z3="9.680527" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.275000"
     y3="-4.387712"
     z3="9.673763" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.437721"
     y3="-2.412622"
     z3="9.645179" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6823952
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6937530
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7196218
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6824694
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6823299
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7388795
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6823695
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6823369
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7264949
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6823693
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6823471
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7259923
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6823610
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6823447
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7258049
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.682332
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.001
    0.050 0.003 0.092 0.064 -0.002 0.005 -0.121 0.015 0.001 0.114 0.009 -0.124
    -0.000 0.005 -0.166 0.099 -0.002 0.154 0.012 0.004 -0.011 -0.066 -0.002
    -0.049 0.068 0.002 -0.121 0.082 0.010 0.031 -0.081 0.000 0.118 0.120 0.002
    -0.150 -0.134 0.011 -0.028 0.042 -0.008 -0.017 -0.079 0.013 0.038 0.024
    0.001 -0.032 0.053 -0.004 -0.019 -0.092 -0.000 0.023 -0.009 -0.006 -0.000
    -0.034 -0.010 -0.024 -0.022 0.017
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.011 0.003 0.002
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0065
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0025
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0065
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.798825"
     y3="0.234531"
     z3="9.685215" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.837910"
     y3="1.216358"
     z3="9.681606" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.307674"
     y3="-0.774571"
     z3="9.670597" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.108567"
     y3="-0.960341"
     z3="9.673405" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.483633"
     y3="0.675086"
     z3="9.673885" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.110014"
     y3="2.603868"
     z3="9.682923" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.019258"
     y3="3.472236"
     z3="9.669809" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.356114"
     y3="2.965127"
     z3="9.665652" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.582574"
     y3="1.571466"
     z3="9.669657" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.174189"
     y3="-1.898474"
     z3="9.669502" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.585195"
     y3="-3.187302"
     z3="9.673413" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.828492"
     y3="-3.363490"
     z3="9.669526" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.697604"
     y3="-2.246644"
     z3="9.664903" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.740357"
     y3="3.182910"
     z3="9.696533" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.224237"
     y3="5.195137"
     z3="9.654803" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.222780"
     y3="3.675538"
     z3="9.657595" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.202670"
     y3="0.923132"
     z3="9.667858" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.280052"
     y3="-1.730038"
     z3="9.670329" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.244782"
     y3="-4.091266"
     z3="9.680168" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.274826"
     y3="-4.393565"
     z3="9.672361" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.432631"
     y3="-2.415855"
     z3="9.646684" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6852755
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6633926
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7471118
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6917145
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6809951
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6778847
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6841172
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6818318
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7315381
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6839669
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6823631
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7309580
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6839541
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6827654
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7307657
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6839593
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6830705
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7307535
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6839443
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6832783
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7307617
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6839282
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6834289
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7307660
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6839243
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6835499
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7307676
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6839425
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6836617
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7307698
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.683737
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.132
    0.008 -0.007 -0.073 0.006 0.002 0.039 0.062 0.012 -0.008 -0.064 0.011 0.088
    -0.040 0.003 0.076 0.065 -0.002 -0.215 -0.049 0.002 0.044 0.072 -0.001
    -0.006 -0.033 0.002 0.006 -0.058 0.011 -0.104 0.133 0.001 -0.055 -0.165
    0.004 0.154 0.168 0.006 0.018 0.035 -0.007 0.027 -0.023 0.012 0.062 -0.000
    0.000 -0.094 0.050 -0.003 -0.050 -0.095 0.000 0.008 -0.047 -0.007 -0.003
    0.074 -0.009 -0.048 -0.011 0.018
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.010 0.003 0.002
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0083
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0025
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0083
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.797985"
     y3="0.233452"
     z3="9.684932" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.838353"
     y3="1.215950"
     z3="9.681612" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.306517"
     y3="-0.773591"
     z3="9.670164" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.109146"
     y3="-0.961665"
     z3="9.672975" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.481696"
     y3="0.674625"
     z3="9.673660" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.112154"
     y3="2.603272"
     z3="9.682965" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.020931"
     y3="3.470253"
     z3="9.669726" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.356619"
     y3="2.963780"
     z3="9.665724" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.581955"
     y3="1.569133"
     z3="9.669643" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.173641"
     y3="-1.896912"
     z3="9.669304" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.586393"
     y3="-3.184932"
     z3="9.673400" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.827469"
     y3="-3.362948"
     z3="9.669457" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.700554"
     y3="-2.245718"
     z3="9.664366" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.742784"
     y3="3.181230"
     z3="9.696834" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.225811"
     y3="5.194059"
     z3="9.654379" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.223485"
     y3="3.673314"
     z3="9.657552" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.203028"
     y3="0.921403"
     z3="9.667968" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.279846"
     y3="-1.728364"
     z3="9.670323" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.245993"
     y3="-4.089492"
     z3="9.680301" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.274891"
     y3="-4.391396"
     z3="9.672880" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.434517"
     y3="-2.414657"
     z3="9.646126" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6849078
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6914778
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7227455
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6857322
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6842491
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7487240
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6847328
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6844167
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7285219
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6846919
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6844700
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7287813
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6846773
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6845129
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7288614
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6846948
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6845718
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7288589
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6847001
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6846080
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7288599
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.684649
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.082
    0.025 -0.003 -0.014 0.028 0.001 0.025 -0.006 0.013 -0.004 0.000 0.010 0.008
    -0.024 0.004 -0.012 0.078 -0.002 -0.078 -0.028 0.003 0.023 0.021 -0.001
    -0.022 0.004 0.002 -0.040 -0.007 0.011 -0.055 0.054 0.001 0.010 -0.059 0.003
    0.041 0.056 0.008 0.000 0.038 -0.007 0.011 -0.043 0.012 0.053 0.009 0.001
    -0.071 0.051 -0.003 -0.038 -0.094 0.000 0.013 -0.032 -0.006 -0.002 0.034
    -0.009 -0.039 -0.015 0.018
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.011 0.003 0.002
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0036
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0013
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0036
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.795208"
     y3="0.235799"
     z3="9.685103" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.837234"
     y3="1.217668"
     z3="9.681639" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.306679"
     y3="-0.774999"
     z3="9.671258" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.108298"
     y3="-0.960154"
     z3="9.673927" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.483545"
     y3="0.674058"
     z3="9.674085" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.109181"
     y3="2.607511"
     z3="9.682828" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.022571"
     y3="3.471216"
     z3="9.669936" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.354976"
     y3="2.966291"
     z3="9.665578" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.583660"
     y3="1.571977"
     z3="9.669734" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.176102"
     y3="-1.898992"
     z3="9.670013" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.587522"
     y3="-3.185162"
     z3="9.673441" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.829079"
     y3="-3.366229"
     z3="9.669679" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.699071"
     y3="-2.244236"
     z3="9.665325" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.740043"
     y3="3.184854"
     z3="9.696167" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.224522"
     y3="5.193332"
     z3="9.655413" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.220282"
     y3="3.676237"
     z3="9.657628" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.205851"
     y3="0.925697"
     z3="9.667691" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.281816"
     y3="-1.734537"
     z3="9.670336" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.244006"
     y3="-4.092983"
     z3="9.679866" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.274738"
     y3="-4.392318"
     z3="9.671870" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.430592"
     y3="-2.416725"
     z3="9.647567" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6867503
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.7192855
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7463634
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6916302
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6839385
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7306415
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6859528
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6844342
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7416993
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6859609
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6848542
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7424179
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6858862
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6850592
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7424818
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6859251
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6853056
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7425388
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6859112
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6854467
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7425526
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6859478
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6855995
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7425386
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.685676
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.014
    0.003 -0.003 -0.105 0.083 0.002 -0.084 0.026 0.011 -0.019 -0.022 0.010 0.004
    0.050 0.004 0.074 -0.097 -0.001 -0.026 0.055 0.001 -0.113 -0.060 0.001 0.034
    -0.063 0.001 0.057 0.046 0.009 0.060 -0.061 0.002 -0.137 0.177 0.002 0.009
    -0.060 0.007 0.003 0.042 -0.007 0.012 0.013 0.011 0.026 0.025 -0.000 -0.058
    0.060 -0.003 -0.067 -0.070 0.001 0.011 -0.003 -0.007 0.040 -0.040 -0.007
    0.028 -0.003 0.016
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.010 0.004 0.002
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0069
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0020
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0069
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.795746"
     y3="0.235344"
     z3="9.685070" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.837451"
     y3="1.217335"
     z3="9.681634" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.306648"
     y3="-0.774726"
     z3="9.671046" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.108463"
     y3="-0.960447"
     z3="9.673743" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.483187"
     y3="0.674168"
     z3="9.674003" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.109757"
     y3="2.606689"
     z3="9.682855" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.022253"
     y3="3.471029"
     z3="9.669896" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.355294"
     y3="2.965804"
     z3="9.665607" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.583330"
     y3="1.571426"
     z3="9.669716" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.175625"
     y3="-1.898588"
     z3="9.669875" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.587303"
     y3="-3.185117"
     z3="9.673433" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.828767"
     y3="-3.365593"
     z3="9.669636" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.699359"
     y3="-2.244523"
     z3="9.665139" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.740575"
     y3="3.184151"
     z3="9.696297" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.224772"
     y3="5.193473"
     z3="9.655212" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.220903"
     y3="3.675670"
     z3="9.657613" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.205304"
     y3="0.924864"
     z3="9.667745" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.281434"
     y3="-1.733341"
     z3="9.670334" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.244391"
     y3="-4.092306"
     z3="9.679950" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.274768"
     y3="-4.392139"
     z3="9.672066" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.431353"
     y3="-2.416324"
     z3="9.647288" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6860548
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6791325
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7391262
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6862153
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6859256
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7421168
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6860161
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6859587
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7400037
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6859775
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6859358
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7398704
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.685941
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.027
    0.006 -0.003 -0.088 0.073 0.002 -0.062 0.019 0.011 -0.017 -0.017 0.010 0.005
    0.035 0.004 0.057 -0.062 -0.001 -0.036 0.038 0.001 -0.086 -0.044 0.000 0.023
    -0.051 0.001 0.038 0.036 0.009 0.038 -0.038 0.002 -0.108 0.133 0.002 0.015
    -0.038 0.008 0.003 0.041 -0.007 0.012 0.003 0.011 0.031 0.022 -0.000 -0.061
    0.058 -0.003 -0.061 -0.074 0.001 0.011 -0.009 -0.007 0.032 -0.025 -0.008
    0.016 -0.005 0.017
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.010 0.004 0.002
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0052
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0016
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0052
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.793253"
     y3="0.237085"
     z3="9.685122" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.834799"
     y3="1.220075"
     z3="9.681687" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.308090"
     y3="-0.775295"
     z3="9.672039" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.107527"
     y3="-0.959761"
     z3="9.674606" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.484357"
     y3="0.674534"
     z3="9.674387" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.108936"
     y3="2.608281"
     z3="9.682736" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.024150"
     y3="3.472499"
     z3="9.670071" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.355999"
     y3="2.966592"
     z3="9.665512" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.584019"
     y3="1.572299"
     z3="9.669803" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.176501"
     y3="-1.899248"
     z3="9.670561" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.587273"
     y3="-3.186092"
     z3="9.673498" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.827563"
     y3="-3.365027"
     z3="9.669837" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.698648"
     y3="-2.244306"
     z3="9.665960" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.738759"
     y3="3.187528"
     z3="9.695693" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.224137"
     y3="5.193036"
     z3="9.656162" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.218034"
     y3="3.678162"
     z3="9.657663" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.208538"
     y3="0.929066"
     z3="9.667491" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.284095"
     y3="-1.739177"
     z3="9.670359" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.242782"
     y3="-4.094897"
     z3="9.679504" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.275336"
     y3="-4.393315"
     z3="9.671208" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.428988"
     y3="-2.417856"
     z3="9.648635" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6876889
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6897653
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7353373
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6885170
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6871438
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7095401
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6875401
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6872305
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7251612
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6874716
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6872590
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7264377
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6874620
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6873055
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7267672
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6874414
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6873246
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7268867
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6874489
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6873615
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7269270
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.687377
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.015
    0.007 -0.001 -0.040 -0.012 0.002 -0.052 0.059 0.010 -0.025 -0.017 0.009
    -0.039 0.031 0.005 0.015 -0.023 -0.001 0.023 -0.005 0.001 -0.059 -0.062
    0.002 -0.017 -0.058 0.000 0.002 -0.003 0.008 -0.010 -0.022 0.003 -0.031
    0.052 0.001 -0.017 -0.008 0.008 0.007 0.035 -0.006 0.009 0.045 0.010 -0.022
    0.044 -0.001 -0.033 0.055 -0.002 -0.025 -0.059 0.002 0.013 0.009 -0.007
    0.002 0.043 -0.006 0.051 -0.005 0.015
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.010 0.004 0.002
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0024
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0011
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0024
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.789263"
     y3="0.239870"
     z3="9.685206" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.830555"
     y3="1.224459"
     z3="9.681773" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.310397"
     y3="-0.776205"
     z3="9.673628" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.106029"
     y3="-0.958665"
     z3="9.675988" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.486230"
     y3="0.675119"
     z3="9.675001" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.107622"
     y3="2.610829"
     z3="9.682545" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.027184"
     y3="3.474851"
     z3="9.670352" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.357126"
     y3="2.967853"
     z3="9.665361" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.585121"
     y3="1.573696"
     z3="9.669941" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.177902"
     y3="-1.900302"
     z3="9.671657" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.587225"
     y3="-3.187652"
     z3="9.673603" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.825636"
     y3="-3.364122"
     z3="9.670158" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.697510"
     y3="-2.243958"
     z3="9.667273" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.735855"
     y3="3.192930"
     z3="9.694728" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.223120"
     y3="5.192337"
     z3="9.657682" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.213445"
     y3="3.682148"
     z3="9.657744" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.213712"
     y3="0.935787"
     z3="9.667084" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.288352"
     y3="-1.748515"
     z3="9.670400" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.240207"
     y3="-4.099042"
     z3="9.678790" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.276244"
     y3="-4.395197"
     z3="9.669836" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.425204"
     y3="-2.420305"
     z3="9.650791" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6880376
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6920552
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7199930
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6899671
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6864424
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6795011
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6875810
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6867891
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7039201
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6875329
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6869885
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7059957
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6875212
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6871202
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7065082
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6875048
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6872055
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7066904
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6875488
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6873247
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7067558
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6875270
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6873591
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7067960
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6875427
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6874168
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7068167
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.687414
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> 0.011
    0.014 0.002 0.041 -0.158 0.002 -0.034 0.124 0.007 -0.038 -0.017 0.007 -0.110
    0.028 0.006 -0.048 0.035 -0.002 0.118 -0.075 0.002 -0.020 -0.090 0.005
    -0.082 -0.073 -0.001 -0.057 -0.065 0.005 -0.087 0.005 0.005 0.092 -0.076
    -0.000 -0.073 0.042 0.008 0.014 0.019 -0.005 0.005 0.115 0.009 -0.109 0.077
    -0.003 0.012 0.055 -0.002 0.035 -0.031 0.003 0.014 0.036 -0.008 -0.044 0.150
    -0.003 0.108 -0.004 0.014
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.010 0.004 0.002
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0062
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0023
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0062
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.791319"
     y3="0.238435"
     z3="9.685163" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.832742"
     y3="1.222200"
     z3="9.681729" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.309208"
     y3="-0.775736"
     z3="9.672809" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.106801"
     y3="-0.959230"
     z3="9.675276" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.485265"
     y3="0.674817"
     z3="9.674685" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.108299"
     y3="2.609516"
     z3="9.682643" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.025620"
     y3="3.473639"
     z3="9.670207" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.356545"
     y3="2.967203"
     z3="9.665439" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.584553"
     y3="1.572976"
     z3="9.669870" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.177180"
     y3="-1.899759"
     z3="9.671092" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.587250"
     y3="-3.186848"
     z3="9.673549" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.826629"
     y3="-3.364588"
     z3="9.669992" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.698096"
     y3="-2.244137"
     z3="9.666597" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.737351"
     y3="3.190147"
     z3="9.695226" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.223644"
     y3="5.192697"
     z3="9.656899" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.215810"
     y3="3.680094"
     z3="9.657703" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.211046"
     y3="0.932324"
     z3="9.667293" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.286159"
     y3="-1.743703"
     z3="9.670379" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.241534"
     y3="-4.096906"
     z3="9.679158" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.275776"
     y3="-4.394228"
     z3="9.670543" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.427154"
     y3="-2.419043"
     z3="9.649680" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6880767
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6851520
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7103639
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6885593
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6876221
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7312495
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6878769
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6876656
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7186993
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6879210
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6877759
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7176208
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6878964
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6877895
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7173549
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6879440
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6878643
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7172531
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.687824
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.004
    0.010 0.001 0.001 -0.083 0.002 -0.043 0.091 0.008 -0.031 -0.017 0.008 -0.074
    0.030 0.005 -0.016 0.008 -0.002 0.069 -0.040 0.002 -0.039 -0.075 0.003
    -0.049 -0.067 -0.000 -0.027 -0.033 0.007 -0.047 -0.008 0.004 0.028 -0.011
    0.001 -0.045 0.016 0.008 0.013 0.029 -0.006 0.007 0.080 0.009 -0.064 0.059
    -0.002 -0.011 0.055 -0.002 0.004 -0.045 0.002 0.013 0.021 -0.007 -0.020
    0.094 -0.005 0.080 -0.004 0.014
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.010 0.004 0.002
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0037
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0015
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0037
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.787303"
     y3="0.241506"
     z3="9.685265" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.828665"
     y3="1.223308"
     z3="9.681877" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.313063"
     y3="-0.773188"
     z3="9.674658" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.104182"
     y3="-0.958798"
     z3="9.676906" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.489867"
     y3="0.676505"
     z3="9.675478" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.106439"
     y3="2.612291"
     z3="9.682399" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.025973"
     y3="3.474399"
     z3="9.670543" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.359115"
     y3="2.965596"
     z3="9.665418" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.587480"
     y3="1.571790"
     z3="9.670002" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.179554"
     y3="-1.902018"
     z3="9.672399" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.588983"
     y3="-3.188675"
     z3="9.673790" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.825815"
     y3="-3.364110"
     z3="9.670331" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.695300"
     y3="-2.243183"
     z3="9.668154" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.735039"
     y3="3.196470"
     z3="9.694066" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.222916"
     y3="5.195044"
     z3="9.658724" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.213785"
     y3="3.686187"
     z3="9.657713" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.216475"
     y3="0.940918"
     z3="9.666818" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.290152"
     y3="-1.754429"
     z3="9.670500" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.238542"
     y3="-4.100122"
     z3="9.678186" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.275903"
     y3="-4.392505"
     z3="9.669032" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.426492"
     y3="-2.421567"
     z3="9.652315" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6897878
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6487394
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7079825
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6907709
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6887384
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7235051
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6894284
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6889722
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7142719
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6893929
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6890803
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7131741
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6893526
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6891213
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7129711
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6894048
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6892319
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7128944
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6894050
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6892756
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7128854
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6894219
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6893250
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7128705
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6894116
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6893389
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7128696
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.689376
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> 0.017
    -0.063 0.004 0.022 0.013 0.001 -0.051 -0.072 0.004 -0.081 0.085 0.006 0.037
    -0.064 0.006 0.028 -0.098 -0.001 -0.079 -0.016 0.000 0.054 0.059 0.004
    -0.151 0.077 -0.001 -0.009 0.034 0.004 0.043 0.047 0.004 -0.020 -0.008 0.000
    0.035 0.005 0.007 -0.002 -0.001 -0.005 -0.010 0.039 0.008 -0.050 0.001
    -0.002 -0.028 0.015 -0.001 0.022 -0.017 0.004 -0.030 -0.009 -0.007 -0.009
    0.072 -0.002 0.024 0.015 0.013
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.009 0.004 0.002
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0059
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0016
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0059
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.787674"
     y3="0.241223"
     z3="9.685255" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.829042"
     y3="1.223206"
     z3="9.681863" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.312707"
     y3="-0.773423"
     z3="9.674487" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.104424"
     y3="-0.958838"
     z3="9.676755" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.489442"
     y3="0.676349"
     z3="9.675405" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.106611"
     y3="2.612035"
     z3="9.682421" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.025940"
     y3="3.474328"
     z3="9.670512" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.358878"
     y3="2.965745"
     z3="9.665420" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.587210"
     y3="1.571900"
     z3="9.669990" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.179335"
     y3="-1.901809"
     z3="9.672278" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.588823"
     y3="-3.188507"
     z3="9.673768" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.825890"
     y3="-3.364154"
     z3="9.670300" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.695559"
     y3="-2.243272"
     z3="9.668011" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.735253"
     y3="3.195886"
     z3="9.694173" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.222983"
     y3="5.194828"
     z3="9.658556" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.213972"
     y3="3.685624"
     z3="9.657712" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.215974"
     y3="0.940124"
     z3="9.666862" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.289783"
     y3="-1.753439"
     z3="9.670489" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.238818"
     y3="-4.099825"
     z3="9.678276" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.275891"
     y3="-4.392664"
     z3="9.669172" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.426553"
     y3="-2.421334"
     z3="9.652071" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6894726
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6930888
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7136904
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6894745
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6894569
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7121929
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6894843
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6894803
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7130801
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.689492
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> 0.014
    -0.057 0.004 0.019 0.005 0.002 -0.050 -0.057 0.005 -0.077 0.076 0.006 0.027
    -0.056 0.006 0.024 -0.089 -0.001 -0.066 -0.018 0.000 0.046 0.046 0.004
    -0.140 0.063 -0.001 -0.011 0.028 0.004 0.035 0.042 0.004 -0.016 -0.008 0.000
    0.028 0.006 0.007 -0.001 0.001 -0.005 -0.008 0.042 0.008 -0.051 0.006 -0.002
    -0.026 0.018 -0.002 0.020 -0.019 0.004 -0.026 -0.006 -0.007 -0.010 0.075
    -0.002 0.030 0.013 0.014
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.009 0.004 0.002
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0055
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0014
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0055
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.784895"
     y3="0.241864"
     z3="9.685455" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.826367"
     y3="1.224252"
     z3="9.682035" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.317460"
     y3="-0.773211"
     z3="9.676143" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.099792"
     y3="-0.956018"
     z3="9.678268" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.492301"
     y3="0.675891"
     z3="9.676246" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.105884"
     y3="2.611375"
     z3="9.682193" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.028364"
     y3="3.474345"
     z3="9.670795" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.359467"
     y3="2.965959"
     z3="9.665538" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.594162"
     y3="1.572982"
     z3="9.670079" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.181602"
     y3="-1.902727"
     z3="9.673474" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.589092"
     y3="-3.188627"
     z3="9.674083" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.824713"
     y3="-3.364025"
     z3="9.670587" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.694212"
     y3="-2.242301"
     z3="9.669487" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.733339"
     y3="3.201039"
     z3="9.693064" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.222129"
     y3="5.198106"
     z3="9.660305" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.214003"
     y3="3.690769"
     z3="9.657656" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.221212"
     y3="0.947684"
     z3="9.666426" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.292375"
     y3="-1.762758"
     z3="9.670706" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.237241"
     y3="-4.102612"
     z3="9.677253" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.275656"
     y3="-4.388833"
     z3="9.667871" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.426997"
     y3="-2.422944"
     z3="9.654647" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6906874
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6507660
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7010159
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6920853
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6893935
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7246920
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6902475
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6896227
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7129579
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6902556
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6898328
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7101943
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6902688
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6899584
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7096507
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6902756
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6900441
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7094625
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6902368
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6900635
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7093981
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6902360
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6901062
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7093574
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.690146
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.002
    -0.047 0.006 0.009 -0.051 0.002 -0.004 -0.031 0.003 0.039 -0.108 0.003
    -0.126 0.085 0.005 -0.023 0.035 -0.001 0.059 0.018 0.002 -0.101 0.122 0.003
    0.093 0.006 0.002 -0.012 -0.028 0.002 -0.011 0.009 0.002 0.015 0.110 0.001
    -0.015 0.078 0.007 -0.023 -0.029 -0.005 -0.025 -0.044 0.007 0.010 -0.055
    -0.001 -0.082 -0.018 -0.001 0.001 0.007 0.005 -0.015 0.031 -0.007 0.021
    -0.020 -0.001 -0.028 0.033 0.013
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.009 0.004 0.002
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0049
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0017
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0049
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.785765"
     y3="0.241663"
     z3="9.685393" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.827206"
     y3="1.223924"
     z3="9.681981" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.315970"
     y3="-0.773277"
     z3="9.675624" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.101244"
     y3="-0.956902"
     z3="9.677794" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.491405"
     y3="0.676035"
     z3="9.675982" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.106112"
     y3="2.611581"
     z3="9.682264" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.027604"
     y3="3.474340"
     z3="9.670707" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.359283"
     y3="2.965892"
     z3="9.665501" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.591983"
     y3="1.572643"
     z3="9.670051" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.180891"
     y3="-1.902440"
     z3="9.673100" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.589008"
     y3="-3.188589"
     z3="9.673984" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.825082"
     y3="-3.364065"
     z3="9.670497" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.694634"
     y3="-2.242605"
     z3="9.669024" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.733939"
     y3="3.199424"
     z3="9.693412" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.222397"
     y3="5.197078"
     z3="9.659757" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.213994"
     y3="3.689157"
     z3="9.657673" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.219570"
     y3="0.945314"
     z3="9.666563" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.291563"
     y3="-1.759837"
     z3="9.670638" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.237735"
     y3="-4.101739"
     z3="9.677574" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.275730"
     y3="-4.390033"
     z3="9.668278" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.426858"
     y3="-2.422439"
     z3="9.653840" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6904569
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.7024225
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7130378
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6906242
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6903584
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7057243
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6904919
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6904299
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7092974
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6904695
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6904276
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7101639
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6904426
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6904118
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7103397
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6904990
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6904761
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7103904
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.690440
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> 0.002
    -0.051 0.005 0.013 -0.033 0.002 -0.018 -0.039 0.003 0.002 -0.050 0.004
    -0.079 0.041 0.005 -0.009 -0.004 -0.001 0.019 0.008 0.001 -0.055 0.099 0.003
    0.021 0.024 0.001 -0.011 -0.010 0.003 0.004 0.019 0.003 0.006 0.073 0.001
    -0.002 0.056 0.006 -0.016 -0.020 -0.005 -0.021 -0.017 0.008 -0.009 -0.036
    -0.001 -0.066 -0.006 -0.001 0.007 -0.002 0.005 -0.019 0.019 -0.007 0.011
    0.010 -0.001 -0.010 0.026 0.013
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.009 0.004 0.002
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0038
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0011
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0038
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.784196"
     y3="0.240321"
     z3="9.685679" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.826058"
     y3="1.223435"
     z3="9.682142" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.319377"
     y3="-0.774469"
     z3="9.676711" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.098608"
     y3="-0.956946"
     z3="9.678811" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.495733"
     y3="0.677158"
     z3="9.676647" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.105382"
     y3="2.611052"
     z3="9.682089" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.028385"
     y3="3.474603"
     z3="9.670909" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.361474"
     y3="2.969342"
     z3="9.665677" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.595363"
     y3="1.574088"
     z3="9.670136" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.182599"
     y3="-1.903323"
     z3="9.673891" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.589044"
     y3="-3.188009"
     z3="9.674264" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.824579"
     y3="-3.361522"
     z3="9.670691" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.693792"
     y3="-2.240143"
     z3="9.670109" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.732272"
     y3="3.201761"
     z3="9.692603" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.221194"
     y3="5.198419"
     z3="9.661046" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.214329"
     y3="3.690975"
     z3="9.657593" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.224865"
     y3="0.949544"
     z3="9.666264" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.292842"
     y3="-1.765358"
     z3="9.670920" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.237439"
     y3="-4.102732"
     z3="9.676741" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.275974"
     y3="-4.387460"
     z3="9.667477" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.426778"
     y3="-2.422495"
     z3="9.655785" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6914405
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6558474
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7168714
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6922692
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6908194
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7328447
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6913369
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6910186
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7229711
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6912832
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6910646
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7225701
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6912826
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6911205
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7221631
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6912596
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6911383
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7220901
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.691150
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.025
    -0.006 0.004 -0.053 -0.034 0.002 0.015 0.072 0.003 -0.011 -0.016 0.003 0.029
    -0.021 0.004 -0.023 0.009 -0.001 -0.005 0.025 0.002 0.021 -0.049 0.003 0.011
    0.105 0.002 -0.017 -0.028 0.002 -0.022 -0.038 0.001 0.026 0.033 0.002 0.025
    -0.002 0.006 -0.015 -0.029 -0.004 -0.013 -0.038 0.007 -0.065 0.020 -0.002
    -0.040 -0.005 -0.001 -0.024 0.015 0.005 0.004 0.047 -0.006 0.008 0.016
    -0.000 -0.039 0.040 0.012
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.008 0.004 0.002
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0041
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0011
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0041
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.781686"
     y3="0.238174"
     z3="9.686136" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.824222"
     y3="1.222653"
     z3="9.682399" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.324827"
     y3="-0.776375"
     z3="9.678450" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.094391"
     y3="-0.957015"
     z3="9.680437" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.502656"
     y3="0.678954"
     z3="9.677711" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.104214"
     y3="2.610204"
     z3="9.681809" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.029633"
     y3="3.475025"
     z3="9.671234" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.364982"
     y3="2.974864"
     z3="9.665958" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.600772"
     y3="1.576399"
     z3="9.670271" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.185330"
     y3="-1.904737"
     z3="9.675157" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.589102"
     y3="-3.187081"
     z3="9.674711" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.823775"
     y3="-3.357452"
     z3="9.671001" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.692445"
     y3="-2.236205"
     z3="9.671844" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.729604"
     y3="3.205501"
     z3="9.691309" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.219269"
     y3="5.200564"
     z3="9.663108" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.214867"
     y3="3.693885"
     z3="9.657465" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.233336"
     y3="0.956312"
     z3="9.665785" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.294889"
     y3="-1.774191"
     z3="9.671369" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.236966"
     y3="-4.104321"
     z3="9.675409" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.276364"
     y3="-4.383342"
     z3="9.666194" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.426651"
     y3="-2.422585"
     z3="9.658897" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6899104
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6333445
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7322640
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6920367
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6883268
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7580018
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6894442
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6886320
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7420236
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6893975
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6888394
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7413665
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6893592
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6889451
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7407222
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6893731
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6890634
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7406012
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6893526
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6891205
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7405727
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.689210
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.067
    0.059 0.002 -0.156 -0.035 0.003 0.066 0.253 0.001 -0.035 0.040 0.002 0.196
    -0.120 0.001 -0.047 0.027 -0.001 -0.044 0.055 0.003 0.146 -0.287 0.003
    -0.001 0.235 0.004 -0.030 -0.058 0.001 -0.063 -0.130 -0.003 0.057 -0.038
    0.003 0.070 -0.110 0.003 -0.014 -0.044 -0.003 -0.003 -0.070 0.005 -0.156
    0.109 -0.002 -0.002 -0.001 -0.000 -0.072 0.041 0.006 0.040 0.091 -0.005
    0.003 0.027 0.001 -0.085 0.063 0.011
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.008 0.004 0.001
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0112
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0033
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0112
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.784153"
     y3="0.240284"
     z3="9.685687" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.826027"
     y3="1.223422"
     z3="9.682146" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.319470"
     y3="-0.774501"
     z3="9.676741" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.098536"
     y3="-0.956947"
     z3="9.678839" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.495852"
     y3="0.677188"
     z3="9.676665" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.105362"
     y3="2.611037"
     z3="9.682085" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.028406"
     y3="3.474611"
     z3="9.670915" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.361535"
     y3="2.969437"
     z3="9.665682" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.595456"
     y3="1.574127"
     z3="9.670138" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.182645"
     y3="-1.903348"
     z3="9.673913" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.589045"
     y3="-3.187993"
     z3="9.674271" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.824566"
     y3="-3.361452"
     z3="9.670696" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.693769"
     y3="-2.240076"
     z3="9.670139" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.732226"
     y3="3.201826"
     z3="9.692581" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.221161"
     y3="5.198456"
     z3="9.661081" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.214339"
     y3="3.691025"
     z3="9.657591" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.225010"
     y3="0.949660"
     z3="9.666255" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.292877"
     y3="-1.765510"
     z3="9.670927" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.237431"
     y3="-4.102759"
     z3="9.676718" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.275980"
     y3="-4.387389"
     z3="9.667455" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.426776"
     y3="-2.422497"
     z3="9.655838" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6918051
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.7455078
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7302725
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6938301
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6902637
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7063215
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6914167
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6906328
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7210183
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6913441
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6908056
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7215505
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6913025
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6909031
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7221814
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6912925
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6909938
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7222949
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6912833
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6910595
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7223232
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.691109
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.025
    -0.005 0.004 -0.056 -0.033 0.002 0.015 0.077 0.003 -0.012 -0.016 0.003 0.032
    -0.022 0.004 -0.024 0.008 -0.001 -0.006 0.026 0.002 0.024 -0.054 0.003 0.009
    0.107 0.002 -0.017 -0.029 0.002 -0.024 -0.040 0.001 0.026 0.031 0.002 0.027
    -0.004 0.005 -0.015 -0.029 -0.004 -0.013 -0.039 0.007 -0.066 0.021 -0.002
    -0.038 -0.005 -0.001 -0.024 0.016 0.005 0.004 0.047 -0.006 0.008 0.016
    -0.000 -0.040 0.040 0.012
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.008 0.004 0.002
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0042
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0011
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0042
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.781961"
     y3="0.238903"
     z3="9.686063" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.823313"
     y3="1.221991"
     z3="9.682365" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.322156"
     y3="-0.773318"
     z3="9.677815" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.095762"
     y3="-0.957447"
     z3="9.679855" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.498882"
     y3="0.677571"
     z3="9.677384" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.103993"
     y3="2.610790"
     z3="9.681900" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.029295"
     y3="3.475629"
     z3="9.671152" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.362839"
     y3="2.971026"
     z3="9.665926" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.598289"
     y3="1.578605"
     z3="9.670287" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.184724"
     y3="-1.905014"
     z3="9.674697" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.589779"
     y3="-3.188649"
     z3="9.674545" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.824880"
     y3="-3.358189"
     z3="9.670936" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.693789"
     y3="-2.237931"
     z3="9.671292" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.730245"
     y3="3.203113"
     z3="9.691711" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.219677"
     y3="5.198527"
     z3="9.662459" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.216592"
     y3="3.693319"
     z3="9.657472" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.230988"
     y3="0.953403"
     z3="9.665947" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.294774"
     y3="-1.770114"
     z3="9.671338" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.237027"
     y3="-4.102278"
     z3="9.675775" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.276441"
     y3="-4.384564"
     z3="9.666716" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.425520"
     y3="-2.421357"
     z3="9.657981" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6922130
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6813111
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7130704
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6936001
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6913122
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7225794
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6920099
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6914935
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7134336
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6919683
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6916147
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7152176
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6919685
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6917084
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7149990
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6919617
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6917676
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7149885
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6919601
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6918148
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7149841
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.691846
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.040
    0.033 0.001 -0.015 0.039 0.003 -0.032 -0.030 0.001 -0.013 0.050 0.003 -0.020
    0.037 0.002 -0.057 -0.010 -0.001 0.012 -0.010 0.003 -0.010 0.049 0.001 0.005
    -0.078 0.004 0.025 0.032 0.002 0.034 0.024 -0.002 -0.006 -0.058 0.003 0.005
    -0.048 0.004 -0.014 -0.038 -0.004 -0.006 -0.018 0.005 -0.033 0.001 -0.001
    0.031 0.024 -0.000 -0.042 0.025 0.005 -0.016 0.001 -0.005 0.007 0.028 0.001
    -0.020 0.048 0.011
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.008 0.004 0.001
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0030
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0010
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0030
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.782375"
     y3="0.239164"
     z3="9.685992" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.823826"
     y3="1.222261"
     z3="9.682324" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.321648"
     y3="-0.773542"
     z3="9.677612" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.096286"
     y3="-0.957352"
     z3="9.679663" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.498309"
     y3="0.677499"
     z3="9.677248" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.104252"
     y3="2.610837"
     z3="9.681935" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.029127"
     y3="3.475437"
     z3="9.671108" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.362592"
     y3="2.970726"
     z3="9.665880" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.597754"
     y3="1.577759"
     z3="9.670259" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.184331"
     y3="-1.904699"
     z3="9.674549" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.589640"
     y3="-3.188525"
     z3="9.674493" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.824820"
     y3="-3.358805"
     z3="9.670891" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.693786"
     y3="-2.238336"
     z3="9.671074" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.730619"
     y3="3.202870"
     z3="9.691875" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.219958"
     y3="5.198514"
     z3="9.662199" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.216166"
     y3="3.692885"
     z3="9.657494" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.229858"
     y3="0.952696"
     z3="9.666005" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.294416"
     y3="-1.769244"
     z3="9.671260" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.237103"
     y3="-4.102369"
     z3="9.675953" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.276354"
     y3="-4.385098"
     z3="9.666856" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.425757"
     y3="-2.421573"
     z3="9.657576" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6919674
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6937235
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7167026
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6920999
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6920175
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7149676
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6920371
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6920183
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7166527
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6920673
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6920545
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7163060
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6920531
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6920436
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7163523
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.692066
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.038
    0.026 0.002 -0.023 0.025 0.003 -0.023 -0.010 0.001 -0.013 0.038 0.003 -0.009
    0.026 0.002 -0.051 -0.007 -0.001 0.009 -0.004 0.003 -0.004 0.030 0.001 0.005
    -0.043 0.004 0.018 0.021 0.002 0.023 0.012 -0.001 0.000 -0.042 0.003 0.008
    -0.042 0.005 -0.012 -0.037 -0.004 -0.007 -0.022 0.005 -0.039 0.005 -0.001
    0.018 0.019 -0.001 -0.038 0.023 0.005 -0.012 0.010 -0.005 0.007 0.025 0.001
    -0.023 0.047 0.011
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.008 0.004 0.001
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0020
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0008
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0020
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.779397"
     y3="0.239206"
     z3="9.686328" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.821059"
     y3="1.222255"
     z3="9.682596" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.324407"
     y3="-0.773115"
     z3="9.678396" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.093868"
     y3="-0.956235"
     z3="9.680473" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.500751"
     y3="0.678782"
     z3="9.677818" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.101336"
     y3="2.610402"
     z3="9.681780" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.029384"
     y3="3.475998"
     z3="9.671376" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.363640"
     y3="2.972986"
     z3="9.666091" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.599524"
     y3="1.579174"
     z3="9.670501" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.185082"
     y3="-1.905028"
     z3="9.675153" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.589269"
     y3="-3.188519"
     z3="9.674626" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.825053"
     y3="-3.358202"
     z3="9.671165" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.694112"
     y3="-2.238475"
     z3="9.672046" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.728787"
     y3="3.202338"
     z3="9.691130" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.218661"
     y3="5.197726"
     z3="9.663359" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.219246"
     y3="3.694653"
     z3="9.657382" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.233263"
     y3="0.956017"
     z3="9.665772" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.297206"
     y3="-1.771509"
     z3="9.671754" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.237278"
     y3="-4.101637"
     z3="9.675107" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.276951"
     y3="-4.382172"
     z3="9.666369" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.423979"
     y3="-2.418965"
     z3="9.659483" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6927192
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.7224438
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7216294
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6939053
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6919050
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7356703
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6924954
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6920568
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7230052
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6924388
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6921355
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7252957
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6924513
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6922271
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7251085
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6924264
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6922589
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7250835
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6924795
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6923541
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7250422
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.692337
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.005
    0.058 -0.000 -0.008 0.035 0.003 0.011 0.018 0.001 0.007 -0.073 0.001 -0.025
    -0.029 0.001 0.024 -0.007 0.001 -0.065 0.002 0.003 -0.042 -0.006 0.001
    -0.020 0.008 0.003 -0.056 0.004 0.001 0.008 0.030 -0.003 -0.017 -0.007 0.003
    -0.085 0.069 0.005 -0.030 -0.047 -0.003 0.008 0.014 0.004 -0.001 -0.016
    0.000 0.041 0.022 0.000 0.020 0.018 0.005 -0.012 -0.001 -0.004 0.028 -0.038
    0.001 0.026 0.040 0.010
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.008 0.004 0.001
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0033
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0011
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0033
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.779767"
     y3="0.239201"
     z3="9.686286" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.821404"
     y3="1.222256"
     z3="9.682562" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.324064"
     y3="-0.773168"
     z3="9.678298" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.094169"
     y3="-0.956374"
     z3="9.680373" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.500448"
     y3="0.678623"
     z3="9.677747" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.101699"
     y3="2.610456"
     z3="9.681799" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.029352"
     y3="3.475928"
     z3="9.671343" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.363510"
     y3="2.972705"
     z3="9.666065" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.599303"
     y3="1.578998"
     z3="9.670471" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.184989"
     y3="-1.904987"
     z3="9.675078" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.589315"
     y3="-3.188520"
     z3="9.674609" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.825024"
     y3="-3.358277"
     z3="9.671131" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.694071"
     y3="-2.238457"
     z3="9.671925" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.729015"
     y3="3.202404"
     z3="9.691222" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.218822"
     y3="5.197824"
     z3="9.663215" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.218863"
     y3="3.694433"
     z3="9.657396" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.232840"
     y3="0.955604"
     z3="9.665801" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.296859"
     y3="-1.771228"
     z3="9.671692" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.237256"
     y3="-4.101728"
     z3="9.675213" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.276877"
     y3="-4.382536"
     z3="9.666430" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.424200"
     y3="-2.419289"
     z3="9.659246" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6925228
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6886569
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7243627
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6924983
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6924668
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7225685
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6924749
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6924679
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7241622
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6925188
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6925140
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7238771
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.692513
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.010
    0.054 -0.000 -0.010 0.034 0.003 0.007 0.015 0.001 0.004 -0.060 0.001 -0.023
    -0.022 0.001 0.016 -0.007 0.000 -0.056 0.001 0.002 -0.037 -0.002 0.001
    -0.017 0.002 0.003 -0.048 0.005 0.001 0.010 0.028 -0.002 -0.014 -0.012 0.003
    -0.075 0.056 0.005 -0.028 -0.045 -0.003 0.006 0.010 0.004 -0.006 -0.013
    0.000 0.039 0.022 0.000 0.012 0.018 0.005 -0.012 0.000 -0.004 0.025 -0.030
    0.001 0.021 0.041 0.010
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.008 0.004 0.001
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0029
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0009
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0029
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.777174"
     y3="0.240485"
     z3="9.686553" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.818977"
     y3="1.223045"
     z3="9.682848" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.326105"
     y3="-0.772484"
     z3="9.678941" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.092332"
     y3="-0.956874"
     z3="9.681050" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.502928"
     y3="0.679134"
     z3="9.678231" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.099740"
     y3="2.609959"
     z3="9.681687" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.030850"
     y3="3.476394"
     z3="9.671614" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.365200"
     y3="2.974466"
     z3="9.666246" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.601111"
     y3="1.580163"
     z3="9.670736" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.186691"
     y3="-1.905133"
     z3="9.675581" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.588792"
     y3="-3.187863"
     z3="9.674659" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.824880"
     y3="-3.358066"
     z3="9.671415" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.692591"
     y3="-2.237275"
     z3="9.672814" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.726911"
     y3="3.200926"
     z3="9.690552" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.217929"
     y3="5.197439"
     z3="9.664241" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.221447"
     y3="3.695537"
     z3="9.657310" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.234651"
     y3="0.958765"
     z3="9.665616" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.298799"
     y3="-1.772601"
     z3="9.672211" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.237665"
     y3="-4.101135"
     z3="9.674442" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.277936"
     y3="-4.380917"
     z3="9.666063" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.423273"
     y3="-2.416268"
     z3="9.660999" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6931206
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.7045035
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7226584
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6932768
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6929048
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7070856
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6930700
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6929900
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7147426
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6930912
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6930353
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7166489
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6930750
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6930335
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7169011
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.693039
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> 0.017
    0.009 -0.001 -0.024 -0.017 0.002 -0.005 -0.014 0.001 -0.020 0.047 0.001
    -0.016 -0.014 0.001 0.006 0.039 0.001 -0.055 -0.006 0.003 -0.045 -0.034
    0.001 -0.012 0.025 0.002 -0.021 0.023 0.001 -0.043 0.002 -0.003 -0.011 0.021
    0.002 -0.036 0.020 0.004 -0.016 -0.038 -0.003 0.012 0.029 0.003 0.005 -0.016
    0.001 0.022 0.012 0.000 0.016 0.016 0.005 0.003 0.011 -0.003 0.030 -0.056
    0.001 0.013 0.041 0.009
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.007 0.004 0.001
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0022
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0008
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0022
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.773024"
     y3="0.242540"
     z3="9.686980" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.815095"
     y3="1.224309"
     z3="9.683306" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.329371"
     y3="-0.771388"
     z3="9.679970" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.089393"
     y3="-0.957674"
     z3="9.682134" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.506898"
     y3="0.679953"
     z3="9.679005" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.096607"
     y3="2.609163"
     z3="9.681508" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.033246"
     y3="3.477140"
     z3="9.672048" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.367906"
     y3="2.977284"
     z3="9.666536" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.604004"
     y3="1.582028"
     z3="9.671159" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.189416"
     y3="-1.905366"
     z3="9.676387" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.587954"
     y3="-3.186811"
     z3="9.674738" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.824651"
     y3="-3.357728"
     z3="9.671870" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.690223"
     y3="-2.235382"
     z3="9.674235" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.723545"
     y3="3.198560"
     z3="9.689478" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.216498"
     y3="5.196824"
     z3="9.665883" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.225582"
     y3="3.697303"
     z3="9.657171" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.237549"
     y3="0.963823"
     z3="9.665321" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.301902"
     y3="-1.774799"
     z3="9.673041" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.238319"
     y3="-4.100185"
     z3="9.673208" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.279632"
     y3="-4.378326"
     z3="9.665476" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.421790"
     y3="-2.411434"
     z3="9.663804" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6931401
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.7114555
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7151807
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6936760
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6927317
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6905616
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6930342
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6928317
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7026672
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6929865
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6928449
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7057116
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6930110
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6929059
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7060985
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6929612
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6928826
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7062567
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.692939
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> 0.057
    -0.051 -0.004 -0.052 -0.092 0.001 -0.026 -0.062 -0.000 -0.058 0.218 0.001
    -0.003 -0.001 0.002 -0.008 0.110 0.003 -0.055 -0.021 0.002 -0.056 -0.086
    0.001 -0.009 0.065 0.001 0.021 0.049 -0.000 -0.128 -0.039 -0.004 -0.003
    0.069 0.001 0.025 -0.045 0.004 -0.002 -0.034 -0.002 0.022 0.061 0.002 0.022
    -0.019 0.001 -0.006 -0.006 0.001 0.023 0.013 0.005 0.026 0.028 -0.002 0.038
    -0.096 0.002 0.005 0.039 0.008
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.007 0.004 0.001
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0085
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0019
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0085
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.775246"
     y3="0.241440"
     z3="9.686751" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.817173"
     y3="1.223632"
     z3="9.683061" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.327623"
     y3="-0.771974"
     z3="9.679420" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.090966"
     y3="-0.957246"
     z3="9.681554" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.504773"
     y3="0.679515"
     z3="9.678590" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.098284"
     y3="2.609589"
     z3="9.681604" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.031963"
     y3="3.476741"
     z3="9.671816" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.366458"
     y3="2.975776"
     z3="9.666380" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.602455"
     y3="1.581030"
     z3="9.670932" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.187958"
     y3="-1.905241"
     z3="9.675956" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.588403"
     y3="-3.187374"
     z3="9.674696" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.824774"
     y3="-3.357909"
     z3="9.671626" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.691491"
     y3="-2.236395"
     z3="9.673474" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.725347"
     y3="3.199826"
     z3="9.690053" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.217264"
     y3="5.197153"
     z3="9.665004" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.223368"
     y3="3.696357"
     z3="9.657245" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.235998"
     y3="0.961116"
     z3="9.665479" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.300241"
     y3="-1.773623"
     z3="9.672597" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.237969"
     y3="-4.100694"
     z3="9.673868" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.278725"
     y3="-4.379713"
     z3="9.665791" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.422584"
     y3="-2.414022"
     z3="9.662302" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6931744
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6830316
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7072601
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6933238
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6930498
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7206639
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6931518
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6930924
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7141362
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6931769
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6931355
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7124775
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6931677
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6931370
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7122634
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.693111
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> 0.033
    -0.019 -0.003 -0.035 -0.056 0.001 -0.014 -0.036 0.000 -0.037 0.129 0.001
    -0.010 -0.009 0.001 -0.000 0.071 0.002 -0.055 -0.014 0.002 -0.051 -0.057
    0.001 -0.011 0.044 0.002 -0.001 0.035 0.000 -0.083 -0.017 -0.003 -0.007
    0.043 0.002 -0.007 -0.009 0.004 -0.009 -0.034 -0.002 0.017 0.044 0.003 0.013
    -0.017 0.001 0.009 0.004 0.000 0.020 0.015 0.005 0.013 0.019 -0.003 0.034
    -0.074 0.002 0.010 0.040 0.009
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.007 0.004 0.001
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0050
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0013
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0050
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.771645"
     y3="0.243175"
     z3="9.687140" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.812379"
     y3="1.223745"
     z3="9.683567" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.331325"
     y3="-0.771616"
     z3="9.680493" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.087105"
     y3="-0.955316"
     z3="9.682710" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.509122"
     y3="0.680169"
     z3="9.679427" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.095013"
     y3="2.610294"
     z3="9.681461" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.035644"
     y3="3.477208"
     z3="9.672315" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.370361"
     y3="2.977475"
     z3="9.666704" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.605695"
     y3="1.583914"
     z3="9.671409" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.190815"
     y3="-1.904729"
     z3="9.676802" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.589318"
     y3="-3.186643"
     z3="9.674709" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.824390"
     y3="-3.356629"
     z3="9.672139" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.688883"
     y3="-2.234612"
     z3="9.675032" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.721661"
     y3="3.196629"
     z3="9.688883" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.216133"
     y3="5.197468"
     z3="9.666771" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.227395"
     y3="3.697837"
     z3="9.657122" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.238825"
     y3="0.966455"
     z3="9.665179" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.303045"
     y3="-1.775583"
     z3="9.673567" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.238370"
     y3="-4.099308"
     z3="9.672523" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.281209"
     y3="-4.378598"
     z3="9.665218" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.421257"
     y3="-2.408142"
     z3="9.665413" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6942547
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.7161757
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7149323
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6944585
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6940509
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7024036
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6941439
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6940417
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7139566
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6941267
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6940589
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7124616
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6941604
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6941112
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7124744
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6941411
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6941046
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7124574
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.694091
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> 0.042
    -0.030 -0.004 -0.014 0.015 -0.001 -0.020 0.009 0.000 0.002 0.076 -0.001
    -0.020 0.005 0.002 -0.064 0.022 0.003 -0.018 0.004 0.002 -0.028 -0.025 0.001
    -0.011 -0.014 0.001 0.020 -0.019 -0.001 -0.074 0.012 -0.003 -0.023 -0.009
    0.000 0.025 0.040 0.004 0.020 -0.015 -0.002 0.011 0.046 0.001 0.013 -0.015
    0.002 -0.027 -0.016 0.001 0.011 0.020 0.004 0.000 -0.006 -0.002 0.008 -0.038
    0.004 -0.006 0.033 0.008
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.006 0.004 0.001
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0030
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0009
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0030
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.765884"
     y3="0.245950"
     z3="9.687762" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.804709"
     y3="1.223926"
     z3="9.684378" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.337248"
     y3="-0.771042"
     z3="9.682211" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.080928"
     y3="-0.952228"
     z3="9.684559" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.516081"
     y3="0.681217"
     z3="9.680767" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.089779"
     y3="2.611421"
     z3="9.681233" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.041534"
     y3="3.477955"
     z3="9.673113" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.376607"
     y3="2.980193"
     z3="9.667221" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.610877"
     y3="1.588529"
     z3="9.672172" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.195387"
     y3="-1.903910"
     z3="9.678156" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.590782"
     y3="-3.185475"
     z3="9.674730" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.823776"
     y3="-3.354582"
     z3="9.672960" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.684709"
     y3="-2.231759"
     z3="9.677523" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.715764"
     y3="3.191513"
     z3="9.687011" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.214323"
     y3="5.197971"
     z3="9.669599" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.233836"
     y3="3.700205"
     z3="9.656924" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.243348"
     y3="0.974997"
     z3="9.664699" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.307532"
     y3="-1.778720"
     z3="9.675119" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.239013"
     y3="-4.097091"
     z3="9.670371" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.285185"
     y3="-4.376816"
     z3="9.664303" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.419132"
     y3="-2.398735"
     z3="9.670390" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6941125
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.7291878
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7167898
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6946070
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6935724
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6972506
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6939218
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6936645
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7154893
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6938944
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6937235
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7130624
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6939076
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6937832
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7130894
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6939053
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6938128
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7130455
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6938873
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6938182
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7130285
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6938968
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6938450
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7130168
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.693828
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> 0.068
    -0.045 -0.006 0.027 0.114 -0.003 -0.026 0.084 0.000 0.057 -0.007 -0.003
    -0.033 0.021 0.002 -0.166 -0.055 0.006 0.042 0.032 0.002 0.007 0.030 0.002
    0.004 -0.113 -0.000 0.055 -0.104 -0.002 -0.061 0.060 -0.003 -0.047 -0.093
    -0.003 0.078 0.121 0.003 0.068 0.017 -0.000 0.002 0.050 -0.001 0.013 -0.011
    0.004 -0.080 -0.048 0.001 -0.002 0.029 0.003 -0.020 -0.046 0.000 -0.034
    0.020 0.007 -0.033 0.023 0.005
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.003 0.003 0.000
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0065
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0019
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0065
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.769423"
     y3="0.244245"
     z3="9.687380" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.809421"
     y3="1.223815"
     z3="9.683880" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.333609"
     y3="-0.771394"
     z3="9.681156" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.084723"
     y3="-0.954125"
     z3="9.683423" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.511806"
     y3="0.680573"
     z3="9.679944" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.092994"
     y3="2.610729"
     z3="9.681373" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.037916"
     y3="3.477496"
     z3="9.672623" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.372770"
     y3="2.978523"
     z3="9.666903" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.607694"
     y3="1.585695"
     z3="9.671703" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.192579"
     y3="-1.904413"
     z3="9.677324" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.589882"
     y3="-3.186193"
     z3="9.674717" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.824153"
     y3="-3.355840"
     z3="9.672456" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.687273"
     y3="-2.233511"
     z3="9.675993" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.719386"
     y3="3.194655"
     z3="9.688161" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.215435"
     y3="5.197662"
     z3="9.667862" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.229879"
     y3="3.698750"
     z3="9.657046" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.240570"
     y3="0.969749"
     z3="9.664994" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.304776"
     y3="-1.776793"
     z3="9.674165" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.238618"
     y3="-4.098453"
     z3="9.671693" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.282743"
     y3="-4.377911"
     z3="9.664865" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.420437"
     y3="-2.404514"
     z3="9.667333" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6943813
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6722568
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7103146
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6946004
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6942087
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7223848
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6943931
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6942947
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7111341
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6944010
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6943358
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7126073
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6943695
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6943221
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7125979
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6943493
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6943141
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7126265
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.694322
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> 0.052
    -0.036 -0.005 0.000 0.051 -0.002 -0.022 0.038 0.000 0.021 0.044 -0.001
    -0.027 0.011 0.002 -0.106 -0.009 0.005 0.005 0.015 0.002 -0.016 -0.003 0.001
    -0.003 -0.054 0.000 0.033 -0.053 -0.001 -0.069 0.032 -0.003 -0.031 -0.041
    -0.001 0.046 0.065 0.003 0.039 -0.002 -0.001 0.007 0.048 0.000 0.014 -0.014
    0.003 -0.047 -0.028 0.001 0.006 0.024 0.004 -0.008 -0.022 -0.001 -0.008
    -0.016 0.005 -0.017 0.029 0.007
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.005 0.003 0.001
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0041
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0011
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0041
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.766233"
     y3="0.245317"
     z3="9.687754" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.802147"
     y3="1.226201"
     z3="9.684582" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.340172"
     y3="-0.769171"
     z3="9.682790" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.079790"
     y3="-0.949292"
     z3="9.685119" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.519576"
     y3="0.682054"
     z3="9.681302" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.083419"
     y3="2.611411"
     z3="9.681354" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.043267"
     y3="3.478848"
     z3="9.673459" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.379394"
     y3="2.980977"
     z3="9.667457" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.612747"
     y3="1.587726"
     z3="9.672445" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.195496"
     y3="-1.905957"
     z3="9.678550" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.594289"
     y3="-3.183699"
     z3="9.674598" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.822217"
     y3="-3.355697"
     z3="9.673202" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.685310"
     y3="-2.227981"
     z3="9.678485" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.715502"
     y3="3.189709"
     z3="9.686337" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.214036"
     y3="5.200223"
     z3="9.670562" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.235377"
     y3="3.700406"
     z3="9.656971" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.246912"
     y3="0.976620"
     z3="9.664589" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.308765"
     y3="-1.778735"
     z3="9.675803" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.239557"
     y3="-4.097297"
     z3="9.669611" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.286172"
     y3="-4.376898"
     z3="9.664203" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.417674"
     y3="-2.394335"
     z3="9.672356" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6948030
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6571223
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7084429
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6979423
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6926045
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7035551
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6941458
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6930099
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7136302
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6941081
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6933070
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7090421
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6940993
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6935055
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7090892
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6941043
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6936606
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7090539
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6941019
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6937695
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7090513
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6941122
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6938631
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7090432
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.693910
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.036
    0.138 -0.004 0.036 -0.079 -0.003 0.040 -0.007 -0.000 -0.016 -0.080 -0.004
    0.078 -0.018 0.001 0.101 0.013 0.006 -0.097 0.109 0.001 0.079 -0.026 0.002
    -0.079 0.010 -0.001 -0.078 0.140 -0.002 0.142 -0.146 -0.003 0.015 0.121
    -0.002 -0.105 -0.079 0.001 -0.035 -0.010 0.000 -0.005 0.007 -0.002 -0.023
    0.013 0.004 -0.062 -0.051 0.002 0.037 0.016 0.002 -0.038 -0.039 0.000 -0.046
    0.022 0.007 0.009 0.024 0.005
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.003 0.003 0.000
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0057
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0022
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0057
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.767947"
     y3="0.244741"
     z3="9.687553" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.806056"
     y3="1.224919"
     z3="9.684205" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.336645"
     y3="-0.770365"
     z3="9.681912" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.082440"
     y3="-0.951889"
     z3="9.684208" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.515401"
     y3="0.681258"
     z3="9.680572" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.088564"
     y3="2.611044"
     z3="9.681364" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.040392"
     y3="3.478121"
     z3="9.673010" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.375835"
     y3="2.979658"
     z3="9.667159" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.610031"
     y3="1.586634"
     z3="9.672046" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.193928"
     y3="-1.905128"
     z3="9.677891" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.591921"
     y3="-3.185039"
     z3="9.674662" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.823257"
     y3="-3.355774"
     z3="9.672801" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.686365"
     y3="-2.230952"
     z3="9.677146" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.717589"
     y3="3.192367"
     z3="9.687317" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.214788"
     y3="5.198847"
     z3="9.669111" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.232423"
     y3="3.699516"
     z3="9.657011" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.243504"
     y3="0.972928"
     z3="9.664807" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.306622"
     y3="-1.777692"
     z3="9.674923" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.239053"
     y3="-4.097918"
     z3="9.670730" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.284329"
     y3="-4.377442"
     z3="9.664559" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.419159"
     y3="-2.399805"
     z3="9.669657" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6950391
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.7139279
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7113063
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6958964
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6943562
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7137014
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6949033
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6945748
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7084915
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6949012
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6946697
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7109295
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6948745
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6947030
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7109037
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6948700
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6947418
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7109220
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.694756
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> 0.011
    0.045 -0.004 0.017 -0.015 -0.002 0.008 0.016 -0.000 0.005 -0.016 -0.003
    0.022 -0.003 0.002 -0.009 0.002 0.005 -0.042 0.060 0.002 0.029 -0.013 0.002
    -0.038 -0.024 -0.000 -0.018 0.036 -0.002 0.029 -0.050 -0.003 -0.010 0.035
    -0.001 -0.025 0.001 0.002 0.005 -0.006 -0.001 0.002 0.028 -0.001 -0.002
    -0.002 0.003 -0.054 -0.039 0.001 0.020 0.020 0.003 -0.022 -0.030 -0.000
    -0.025 0.002 0.006 -0.003 0.025 0.006
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.004 0.003 0.001
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0023
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0008
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0023
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.766987"
     y3="0.246788"
     z3="9.687553" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.803606"
     y3="1.225388"
     z3="9.684428" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.339124"
     y3="-0.768875"
     z3="9.682598" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.080532"
     y3="-0.950406"
     z3="9.684826" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.517905"
     y3="0.681775"
     z3="9.681205" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.084212"
     y3="2.611406"
     z3="9.681545" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.044118"
     y3="3.480783"
     z3="9.673415" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.377613"
     y3="2.980219"
     z3="9.667457" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.613499"
     y3="1.586660"
     z3="9.672350" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.195772"
     y3="-1.904509"
     z3="9.678350" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.592756"
     y3="-3.185746"
     z3="9.674501" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.822096"
     y3="-3.354476"
     z3="9.673075" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.684652"
     y3="-2.228598"
     z3="9.678265" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.716121"
     y3="3.190075"
     z3="9.686527" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.214258"
     y3="5.200924"
     z3="9.670226" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.234812"
     y3="3.700145"
     z3="9.657088" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.248065"
     y3="0.974438"
     z3="9.664681" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.307592"
     y3="-1.777809"
     z3="9.675725" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.240217"
     y3="-4.098473"
     z3="9.669843" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.284878"
     y3="-4.376941"
     z3="9.664488" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.417897"
     y3="-2.394653"
     z3="9.671976" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6954669
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6574434
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7012121
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6955870
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6952619
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7134512
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6953457
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6952601
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7063517
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6953207
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6952661
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7055286
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6953166
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6952769
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7053238
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6952919
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6952624
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7052437
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.695286
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.021
    0.025 -0.002 0.001 0.019 -0.002 0.025 -0.034 -0.001 0.001 0.012 -0.003
    -0.007 0.016 0.000 0.033 0.048 0.004 0.034 0.010 0.002 -0.048 -0.013 0.001
    -0.007 -0.001 0.000 0.042 -0.007 -0.001 -0.009 0.023 -0.002 0.034 -0.008
    -0.001 -0.019 -0.029 0.000 -0.036 -0.010 0.000 -0.009 0.022 -0.001 0.004
    -0.012 0.004 -0.030 -0.035 0.002 -0.011 0.023 0.002 -0.018 -0.029 0.000
    -0.043 0.043 0.007 -0.008 0.020 0.005
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.004 0.003 0.001
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0019
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0008
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0019
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.765452"
     y3="0.250064"
     z3="9.687553" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.799687"
     y3="1.226140"
     z3="9.684784" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.343091"
     y3="-0.766489"
     z3="9.683696" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.077480"
     y3="-0.948033"
     z3="9.685816" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.521910"
     y3="0.682603"
     z3="9.682217" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.077248"
     y3="2.611984"
     z3="9.681834" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.050079"
     y3="3.485041"
     z3="9.674064" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.380459"
     y3="2.981116"
     z3="9.667934" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.619046"
     y3="1.586700"
     z3="9.672836" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.198722"
     y3="-1.903519"
     z3="9.679084" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.594092"
     y3="-3.186877"
     z3="9.674244" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.820238"
     y3="-3.352399"
     z3="9.673515" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.681911"
     y3="-2.224830"
     z3="9.680057" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.713772"
     y3="3.186408"
     z3="9.685263" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.213410"
     y3="5.204248"
     z3="9.672010" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.238633"
     y3="3.701152"
     z3="9.657210" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.255362"
     y3="0.976855"
     z3="9.664480" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.309144"
     y3="-1.777996"
     z3="9.677007" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.242080"
     y3="-4.099362"
     z3="9.668425" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.285755"
     y3="-4.376139"
     z3="9.664375" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.415877"
     y3="-2.386411"
     z3="9.675686" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6944313
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6339638
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6896382
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6948401
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6940134
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7093094
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6942983
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6940821
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6977727
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6943141
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6941759
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6964957
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6942713
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6941707
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6961798
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6942934
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6942186
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6960393
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6942953
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6942393
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6959868
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6942829
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6942410
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6959605
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.694258
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.072
    -0.018 0.002 -0.018 0.060 -0.001 0.052 -0.118 -0.001 -0.005 0.056 -0.004
    -0.055 0.047 -0.002 0.102 0.121 0.001 0.155 -0.063 0.004 -0.173 -0.011 0.000
    0.047 0.034 0.000 0.139 -0.075 -0.001 -0.069 0.137 -0.001 0.103 -0.075
    -0.002 -0.011 -0.079 -0.003 -0.099 -0.014 0.001 -0.022 0.007 -0.002 0.014
    -0.029 0.005 0.005 -0.028 0.002 -0.060 0.027 0.001 -0.011 -0.027 0.001
    -0.071 0.110 0.008 -0.013 0.011 0.004
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.002 0.003 0.000
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0067
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0023
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0067
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.766920"
     y3="0.246932"
     z3="9.687553" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.803435"
     y3="1.225421"
     z3="9.684443" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.339298"
     y3="-0.768770"
     z3="9.682646" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.080399"
     y3="-0.950302"
     z3="9.684869" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.518080"
     y3="0.681812"
     z3="9.681249" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.083907"
     y3="2.611431"
     z3="9.681558" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.044379"
     y3="3.480969"
     z3="9.673444" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.377738"
     y3="2.980258"
     z3="9.667478" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.613741"
     y3="1.586661"
     z3="9.672371" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.195901"
     y3="-1.904466"
     z3="9.678382" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.592815"
     y3="-3.185795"
     z3="9.674490" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.822015"
     y3="-3.354385"
     z3="9.673095" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.684532"
     y3="-2.228433"
     z3="9.678344" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.716018"
     y3="3.189915"
     z3="9.686472" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.214221"
     y3="5.201069"
     z3="9.670304" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.234979"
     y3="3.700189"
     z3="9.657093" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.248384"
     y3="0.974544"
     z3="9.664672" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.307660"
     y3="-1.777817"
     z3="9.675781" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.240299"
     y3="-4.098512"
     z3="9.669781" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.284916"
     y3="-4.376906"
     z3="9.664483" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.417808"
     y3="-2.394293"
     z3="9.672138" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6955444
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.7526279
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7108228
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6958356
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6950852
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6919627
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6953467
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6951488
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7029837
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6952967
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6951705
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7042010
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6953142
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6952225
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7045144
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6953485
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6952803
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7046403
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6953237
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6952727
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7047005
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6953251
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6952868
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7047279
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.695304
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.023
    0.023 -0.002 -0.000 0.021 -0.002 0.026 -0.038 -0.001 0.000 0.015 -0.003
    -0.009 0.017 0.000 0.037 0.052 0.004 0.039 0.006 0.002 -0.053 -0.012 0.001
    -0.005 0.000 0.000 0.047 -0.010 -0.001 -0.011 0.028 -0.002 0.037 -0.011
    -0.001 -0.019 -0.031 -0.000 -0.040 -0.011 0.000 -0.009 0.022 -0.001 0.004
    -0.013 0.004 -0.029 -0.034 0.002 -0.013 0.023 0.002 -0.017 -0.029 0.000
    -0.044 0.046 0.007 -0.008 0.020 0.005
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.004 0.003 0.001
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0021
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0008
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0021
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.765214"
     y3="0.249711"
     z3="9.687485" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.801015"
     y3="1.226585"
     z3="9.684612" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.340882"
     y3="-0.768553"
     z3="9.683302" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.078521"
     y3="-0.948349"
     z3="9.685368" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.520841"
     y3="0.682897"
     z3="9.681878" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.080831"
     y3="2.613493"
     z3="9.681859" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.046770"
     y3="3.483779"
     z3="9.673919" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.381247"
     y3="2.980399"
     z3="9.667816" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.617314"
     y3="1.586691"
     z3="9.672680" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.196170"
     y3="-1.904195"
     z3="9.678792" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.594013"
     y3="-3.185567"
     z3="9.674261" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.822089"
     y3="-3.353472"
     z3="9.673322" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.682210"
     y3="-2.227147"
     z3="9.679446" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.713257"
     y3="3.187305"
     z3="9.685698" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.213392"
     y3="5.203839"
     z3="9.671358" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.237191"
     y3="3.700396"
     z3="9.657288" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.253824"
     y3="0.974897"
     z3="9.664602" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.309034"
     y3="-1.777175"
     z3="9.676642" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.242008"
     y3="-4.100004"
     z3="9.668914" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.283997"
     y3="-4.374883"
     z3="9.664638" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.416285"
     y3="-2.388566"
     z3="9.674586" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6960090
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6712710
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7064138
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6965762
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6955471
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7252396
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6958568
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6956286
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7094799
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6958298
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6956722
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7115839
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6958569
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6957406
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7113650
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6958667
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6957799
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7113051
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6958522
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6957871
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7112677
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.695816
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.020
    -0.016 0.001 -0.040 0.069 -0.000 0.041 0.031 -0.002 0.018 -0.002 -0.003
    0.004 -0.022 -0.002 0.019 0.010 0.001 -0.016 -0.043 0.003 0.024 0.010 0.002
    -0.017 0.015 0.000 -0.029 -0.029 -0.001 0.009 -0.021 -0.002 -0.053 0.003
    -0.000 0.028 0.024 -0.002 -0.011 0.014 0.001 -0.017 0.005 -0.002 -0.026
    0.004 0.004 0.014 -0.024 0.002 0.023 0.018 0.001 0.013 0.019 0.001 -0.021
    0.007 0.006 -0.008 0.011 0.004
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.003 0.003 0.001
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0027
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0008
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0027
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.765398"
     y3="0.249413"
     z3="9.687492" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.801275"
     y3="1.226460"
     z3="9.684594" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.340712"
     y3="-0.768577"
     z3="9.683232" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.078722"
     y3="-0.948559"
     z3="9.685315" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.520544"
     y3="0.682780"
     z3="9.681810" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.081161"
     y3="2.613272"
     z3="9.681827" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.046514"
     y3="3.483478"
     z3="9.673868" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.380870"
     y3="2.980384"
     z3="9.667780" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.616930"
     y3="1.586688"
     z3="9.672646" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.196141"
     y3="-1.904224"
     z3="9.678748" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.593884"
     y3="-3.185592"
     z3="9.674286" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.822081"
     y3="-3.353570"
     z3="9.673297" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.682460"
     y3="-2.227285"
     z3="9.679328" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.713553"
     y3="3.187585"
     z3="9.685781" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.213481"
     y3="5.203541"
     z3="9.671245" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.236953"
     y3="3.700374"
     z3="9.657267" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.253240"
     y3="0.974859"
     z3="9.664610" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.308887"
     y3="-1.777244"
     z3="9.676550" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.241825"
     y3="-4.099844"
     z3="9.669007" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.284095"
     y3="-4.375100"
     z3="9.664622" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.416449"
     y3="-2.389181"
     z3="9.674324" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6958591
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6984251
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7110738
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6958686
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6958564
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7089932
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6958612
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6958584
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7107101
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.695847
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.020
    -0.013 0.001 -0.036 0.064 -0.000 0.039 0.024 -0.001 0.016 0.000 -0.003 0.003
    -0.018 -0.001 0.020 0.015 0.002 -0.010 -0.037 0.003 0.016 0.007 0.002 -0.016
    0.013 0.000 -0.021 -0.027 -0.001 0.006 -0.016 -0.002 -0.043 0.001 -0.000
    0.023 0.017 -0.002 -0.013 0.012 0.001 -0.018 0.009 -0.002 -0.023 0.002 0.004
    0.009 -0.025 0.002 0.020 0.019 0.001 0.010 0.014 0.001 -0.023 0.012 0.006
    -0.008 0.012 0.004
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.003 0.003 0.001
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0025
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0007
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0025
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.763207"
     y3="0.251116"
     z3="9.687463" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.797848"
     y3="1.230013"
     z3="9.684716" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.340358"
     y3="-0.767433"
     z3="9.683696" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.077860"
     y3="-0.946986"
     z3="9.685593" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.522646"
     y3="0.682908"
     z3="9.682257" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.079510"
     y3="2.615535"
     z3="9.682133" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.048851"
     y3="3.484190"
     z3="9.674354" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.383013"
     y3="2.980790"
     z3="9.668112" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.620471"
     y3="1.587249"
     z3="9.672912" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.197205"
     y3="-1.905113"
     z3="9.679022" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.594586"
     y3="-3.186073"
     z3="9.674038" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.820383"
     y3="-3.352783"
     z3="9.673465" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.681534"
     y3="-2.225534"
     z3="9.680133" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.710826"
     y3="3.185969"
     z3="9.685211" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.212089"
     y3="5.206122"
     z3="9.672024" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.239661"
     y3="3.700630"
     z3="9.657579" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.257207"
     y3="0.974133"
     z3="9.664647" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.309182"
     y3="-1.775955"
     z3="9.677294" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.242781"
     y3="-4.100477"
     z3="9.668344" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.282400"
     y3="-4.372986"
     z3="9.664991" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.414904"
     y3="-2.384114"
     z3="9.676459" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6961865
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6780199
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7027093
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6971653
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6954740
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6805836
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6959224
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6955452
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6891506
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6959619
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6957035
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6932011
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6959245
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6957337
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6936472
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6958898
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6957473
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6938198
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6958937
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6957869
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6938782
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.695792
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.007
    0.057 0.002 0.006 -0.076 0.002 -0.077 -0.073 -0.003 0.025 0.013 -0.002
    -0.036 0.052 -0.003 -0.021 0.006 -0.000 -0.005 0.022 0.002 -0.011 0.015
    0.002 0.021 -0.030 0.001 0.051 0.063 -0.001 -0.044 -0.008 -0.001 0.026 0.061
    0.001 -0.018 -0.023 -0.003 0.030 0.038 0.002 -0.029 -0.037 -0.002 -0.014
    0.000 0.004 0.032 -0.011 0.003 0.002 0.013 0.000 0.017 0.019 0.001 -0.004
    -0.022 0.005 0.010 0.001 0.003
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.002 0.003 0.001
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0030
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0011
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0030
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.764165"
     y3="0.250371"
     z3="9.687476" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.799347"
     y3="1.228459"
     z3="9.684663" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.340513"
     y3="-0.767934"
     z3="9.683493" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.078237"
     y3="-0.947674"
     z3="9.685471" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.521727"
     y3="0.682852"
     z3="9.682061" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.080232"
     y3="2.614545"
     z3="9.681999" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.047829"
     y3="3.483879"
     z3="9.674142" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.382076"
     y3="2.980613"
     z3="9.667967" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.618922"
     y3="1.587004"
     z3="9.672796" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.196740"
     y3="-1.904724"
     z3="9.678902" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.594279"
     y3="-3.185862"
     z3="9.674146" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.821126"
     y3="-3.353127"
     z3="9.673391" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.681939"
     y3="-2.226300"
     z3="9.679781" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.712019"
     y3="3.186676"
     z3="9.685461" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.212698"
     y3="5.204993"
     z3="9.671683" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.238476"
     y3="3.700518"
     z3="9.657443" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.255472"
     y3="0.974450"
     z3="9.664631" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.309053"
     y3="-1.776519"
     z3="9.676969" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.242363"
     y3="-4.100200"
     z3="9.668634" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.283142"
     y3="-4.373910"
     z3="9.664829" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.415580"
     y3="-2.386330"
     z3="9.675525" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module role="step" dictRef="siesta:CG">
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6961430
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.7037389
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.6972836
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6963106
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6959860
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7070419
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6961022
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6960295
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7032980
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6960978
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6960480
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7015069
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6960945
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6960578
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7013071
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF">
   <propertyList title="SCF Cycle">
    <property dictRef="siesta:Eharrs">
     <scalar units="units:ev" dataType="xsd:double">-3970.6960768
     </scalar>
    </property>
    <property dictRef="siesta:FreeE">
     <scalar units="units:ev" dataType="xsd:double">-3970.6960494
     </scalar>
    </property>
    <property dictRef="siesta:Ef">
     <scalar units="units:ev" dataType="xsd:double">-4.7012347
     </scalar>
    </property>
   </propertyList>
  </module>
  <module role="step" dictRef="siesta:SCF" />
  <propertyList title="Final KS Energy">
   <property dictRef="siesta:E_KS">
    <scalar units="units:ev" dataType="xsd:double">-3970.696063
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Forces">
   <property dictRef="siesta:forces">
    <matrix units="newUnits:evpa" columns="3" rows="21" dataType="xsd:double"> -0.013
    0.025 0.001 -0.012 -0.017 0.001 -0.026 -0.031 -0.002 0.021 0.008 -0.002
    -0.019 0.021 -0.002 -0.004 0.010 0.000 -0.007 -0.003 0.002 0.001 0.011 0.002
    0.005 -0.012 0.001 0.020 0.024 -0.001 -0.022 -0.012 -0.001 -0.003 0.035
    0.000 -0.001 -0.002 -0.003 0.012 0.026 0.002 -0.023 -0.019 -0.002 -0.018
    0.001 0.004 0.022 -0.017 0.002 0.009 0.016 0.001 0.014 0.017 0.001 -0.013
    -0.007 0.005 0.003 0.005 0.004
    </matrix>
   </property>
   <property dictRef="siesta:ftot">
    <array size="3" dataType="xsd:double">-0.002 0.003 0.001
    </array>
   </property>
   <property dictRef="siesta:fmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0014
    </scalar>
   </property>
   <property dictRef="siesta:fres">
    <scalar units="units:unknown" dataType="xsd:double">0.0005
    </scalar>
   </property>
   <property dictRef="siesta:cfmax">
    <scalar units="units:unknown" dataType="xsd:double">0.0014
    </scalar>
   </property>
  </propertyList>
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.764165"
     y3="0.250371"
     z3="9.687476" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.799347"
     y3="1.228459"
     z3="9.684663" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.340513"
     y3="-0.767934"
     z3="9.683493" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.078237"
     y3="-0.947674"
     z3="9.685471" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.521727"
     y3="0.682852"
     z3="9.682061" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.080232"
     y3="2.614545"
     z3="9.681999" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.047829"
     y3="3.483879"
     z3="9.674142" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.382076"
     y3="2.980613"
     z3="9.667967" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.618922"
     y3="1.587004"
     z3="9.672796" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.196740"
     y3="-1.904724"
     z3="9.678902" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.594279"
     y3="-3.185862"
     z3="9.674146" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.821126"
     y3="-3.353127"
     z3="9.673391" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.681939"
     y3="-2.226300"
     z3="9.679781" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.712019"
     y3="3.186676"
     z3="9.685461" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.212698"
     y3="5.204993"
     z3="9.671683" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.238476"
     y3="3.700518"
     z3="9.657443" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.255472"
     y3="0.974450"
     z3="9.664631" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.309053"
     y3="-1.776519"
     z3="9.676969" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.242363"
     y3="-4.100200"
     z3="9.668634" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.283142"
     y3="-4.373910"
     z3="9.664829" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.415580"
     y3="-2.386330"
     z3="9.675525" />
   </atomArray>
  </molecule>
  <crystal dictRef="siesta:ucell">
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
 </module>
 <module title="Finalization">
  <molecule>
   <atomArray>
    <atom elementType="O" id="a1" ref="siesta:e003"
     x3="1.764165"
     y3="0.250371"
     z3="9.687476" />
    <atom elementType="C" id="a2" ref="siesta:e001"
     x3="0.799347"
     y3="1.228459"
     z3="9.684663" />
    <atom elementType="C" id="a3" ref="siesta:e001"
     x3="-0.340513"
     y3="-0.767934"
     z3="9.683493" />
    <atom elementType="C" id="a4" ref="siesta:e001"
     x3="1.078237"
     y3="-0.947674"
     z3="9.685471" />
    <atom elementType="C" id="a5" ref="siesta:e001"
     x3="-0.521727"
     y3="0.682852"
     z3="9.682061" />
    <atom elementType="C" id="a6" ref="siesta:e001"
     x3="1.080232"
     y3="2.614545"
     z3="9.681999" />
    <atom elementType="C" id="a7" ref="siesta:e001"
     x3="-0.047829"
     y3="3.483879"
     z3="9.674142" />
    <atom elementType="C" id="a8" ref="siesta:e001"
     x3="-1.382076"
     y3="2.980613"
     z3="9.667967" />
    <atom elementType="C" id="a9" ref="siesta:e001"
     x3="-1.618922"
     y3="1.587004"
     z3="9.672796" />
    <atom elementType="C" id="a10" ref="siesta:e001"
     x3="-1.196740"
     y3="-1.904724"
     z3="9.678902" />
    <atom elementType="C" id="a11" ref="siesta:e001"
     x3="-0.594279"
     y3="-3.185862"
     z3="9.674146" />
    <atom elementType="C" id="a12" ref="siesta:e001"
     x3="0.821126"
     y3="-3.353127"
     z3="9.673391" />
    <atom elementType="C" id="a13" ref="siesta:e001"
     x3="1.681939"
     y3="-2.226300"
     z3="9.679781" />
    <atom elementType="Cl" id="a14" ref="siesta:e004"
     x3="2.712019"
     y3="3.186676"
     z3="9.685461" />
    <atom elementType="Cl" id="a15" ref="siesta:e004"
     x3="0.212698"
     y3="5.204993"
     z3="9.671683" />
    <atom elementType="H" id="a16" ref="siesta:e002"
     x3="-2.238476"
     y3="3.700518"
     z3="9.657443" />
    <atom elementType="Cl" id="a17" ref="siesta:e004"
     x3="-3.255472"
     y3="0.974450"
     z3="9.664631" />
    <atom elementType="H" id="a18" ref="siesta:e002"
     x3="-2.309053"
     y3="-1.776519"
     z3="9.676969" />
    <atom elementType="H" id="a19" ref="siesta:e002"
     x3="-1.242363"
     y3="-4.100200"
     z3="9.668634" />
    <atom elementType="H" id="a20" ref="siesta:e002"
     x3="1.283142"
     y3="-4.373910"
     z3="9.664829" />
    <atom elementType="Cl" id="a21" ref="siesta:e004"
     x3="3.415580"
     y3="-2.386330"
     z3="9.675525" />
   </atomArray>
  </molecule>
  <crystal>
   <scalar title="a" dictRef="cml:a" units="units:ang">
   75.589
   </scalar>
   <scalar title="b" dictRef="cml:b" units="units:ang">
   37.795
   </scalar>
   <scalar title="c" dictRef="cml:c" units="units:ang">
   18.897
   </scalar>
   <scalar title="alpha" dictRef="cml:alpha"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="beta" dictRef="cml:beta"
    units="siUnits:radian">1.571
   </scalar>
   <scalar title="gamma" dictRef="cml:gamma"
    units="siUnits:radian">1.571
   </scalar>
  </crystal>
  <propertyList title="Eigenvalues">
   <property title="Fermi Energy" dictRef="siesta:E_Fermi">
    <scalar units="units:ev" dataType="xsd:double">-4.70123
    </scalar>
   </property>
   <property title="Number of k-points" dictRef="siesta:nkpoints">
    <scalar dataType="xsd:integer">1
    </scalar>
   </property>
  </propertyList>
  <bandList>
   <band kpoint=" 0.0000000  0.0000000  0.0000000"
    weight="1.00000000000">
    <array size="241" dataType="xsd:double">-2.111 -1.710 -1.662 -1.651 -1.604
    -1.571 -1.529 -1.443 -1.406 -1.348 -1.326 -1.205 -1.193 -1.121 -1.067 -1.007
    -0.978 -0.963 -0.893 -0.883 -0.870 -0.858 -0.840 -0.824 -0.787 -0.770 -0.754
    -0.725 -0.715 -0.698 -0.694 -0.662 -0.633 -0.628 -0.600 -0.579 -0.572 -0.566
    -0.556 -0.524 -0.487 -0.444 -0.434 -0.197 -0.146 -0.117 -0.110 -0.082 -0.053
    -0.034 0.034 0.076 0.104 0.124 0.141 0.161 0.182 0.182 0.241 0.267 0.285
    0.309 0.334 0.346 0.372 0.384 0.397 0.415 0.416 0.426 0.431 0.441 0.444
    0.465 0.471 0.484 0.504 0.510 0.519 0.529 0.538 0.538 0.567 0.569 0.579
    0.587 0.589 0.603 0.612 0.629 0.637 0.642 0.648 0.683 0.694 0.694 0.708
    0.711 0.729 0.736 0.752 0.775 0.775 0.782 0.794 0.802 0.830 0.849 0.851
    0.872 0.873 0.906 0.922 0.946 0.949 0.989 1.023 1.040 1.052 1.069 1.079
    1.089 1.095 1.121 1.132 1.133 1.169 1.172 1.175 1.188 1.221 1.235 1.246
    1.257 1.264 1.309 1.320 1.351 1.375 1.397 1.425 1.455 1.492 1.506 1.521
    1.579 1.610 1.632 1.654 1.698 1.727 1.745 1.776 1.877 1.942 1.972 2.033
    2.098 2.128 2.134 2.149 2.217 2.249 2.307 2.335 2.370 2.392 2.447 2.466
    2.480 2.509 2.532 2.548 2.620 2.665 2.730 2.773 2.784 2.795 2.812 2.920
    2.943 3.034 3.047 3.061 3.062 3.076 3.086 3.132 3.181 3.203 3.220 3.292
    3.319 3.335 3.376 3.378 3.444 3.482 3.495 3.549 3.645 3.707 3.831 3.911
    3.939 3.998 4.065 4.195 4.239 4.244 4.363 4.414 4.499 4.575 4.615 4.716
    4.748 4.758 4.842 4.844 5.000 5.134 5.201 5.391 5.509 5.562 5.636 5.729
    5.850 5.973 6.404 6.421 6.834 7.155 7.392 7.704 7.997 8.533 8.850 9.231
    </array>
   </band>
  </bandList>
  <propertyList title="Energy Decomposition">
   <property dictRef="siesta:Eions">
    <scalar units="units:ev" dataType="xsd:double">7066.133151
    </scalar>
   </property>
   <property dictRef="siesta:Ena">
    <scalar units="units:ev" dataType="xsd:double">1909.227107
    </scalar>
   </property>
   <property dictRef="siesta:Ekin">
    <scalar units="units:ev" dataType="xsd:double">2255.429527
    </scalar>
   </property>
   <property dictRef="siesta:Enl">
    <scalar units="units:ev" dataType="xsd:double">-4.829780
    </scalar>
   </property>
   <property dictRef="siesta:DEna">
    <scalar units="units:ev" dataType="xsd:double">-79.950428
    </scalar>
   </property>
   <property dictRef="siesta:DUscf">
    <scalar units="units:ev" dataType="xsd:double">7.283934
    </scalar>
   </property>
   <property dictRef="siesta:DUext">
    <scalar units="units:ev" dataType="xsd:double">0.000000
    </scalar>
   </property>
   <property dictRef="siesta:Exc">
    <scalar units="units:ev" dataType="xsd:double">-991.723272
    </scalar>
   </property>
   <property dictRef="siesta:Ecorrec">
    <scalar units="units:ev" dataType="xsd:double">0.000000
    </scalar>
   </property>
   <property dictRef="siesta:Emad">
    <scalar units="units:ev" dataType="xsd:double">0.000000
    </scalar>
   </property>
   <property dictRef="siesta:Ekinion">
    <scalar units="units:ev" dataType="xsd:double">0.000000
    </scalar>
   </property>
   <property dictRef="siesta:EharrsK">
    <scalar units="units:ev" dataType="xsd:double">-3970.696077
    </scalar>
   </property>
   <property dictRef="siesta:EtotK">
    <scalar units="units:ev" dataType="xsd:double">-3970.696063
    </scalar>
   </property>
   <property dictRef="siesta:FreeEK">
    <scalar units="units:ev" dataType="xsd:double">-3970.696063
    </scalar>
   </property>
  </propertyList>
  <propertyList title="Final Energy">
   <property dictRef="siesta:Ekin">
    <scalar units="units:ev" dataType="xsd:double">2255.429527
    </scalar>
   </property>
   <property dictRef="siesta:Uscf">
    <scalar units="units:ev" dataType="xsd:double">15305.800123
    </scalar>
   </property>
   <property dictRef="siesta:DUext">
    <scalar units="units:ev" dataType="xsd:double">0.000000
    </scalar>
   </property>
   <property dictRef="siesta:Exc">
    <scalar units="units:ev" dataType="xsd:double">-991.723272
    </scalar>
   </property>
   <property dictRef="siesta:I-e">
    <scalar units="units:ev" dataType="xsd:double">-32710.410011
    </scalar>
   </property>
   <property dictRef="siesta:I-I">
    <scalar units="units:ev" dataType="xsd:double">12170.207571
    </scalar>
   </property>
   <property dictRef="siesta:Ekinion">
    <scalar units="units:ev" dataType="xsd:double">0.000000
    </scalar>
   </property>
   <property dictRef="siesta:Etot">
    <scalar units="units:ev" dataType="xsd:double">-3970.696063
    </scalar>
   </property>
  </propertyList>
  <property dictRef="siesta:stress">
   <matrix units="siestaUnits:ev.ang-3" columns="3" rows="3" dataType="xsd:double"> -0.000
   -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
   </matrix>
  </property>
  <propertyList title="Final Pressure">
   <property title="cell volume" dictRef="siesta:cellvol">
    <scalar units="units:ang3">8000.0000
    </scalar>
   </property>
   <property title="Pressure of Solid" dictRef="siesta:pressSol">
    <scalar units="siestaUnits:kbar">-0.0123
    </scalar>
   </property>
   <property title="Pressure of Molecule" dictRef="siesta:pressMol">
    <scalar units="siestaUnits:kbar">0.0045
    </scalar>
   </property>
  </propertyList>
  <property title="Electric dipole" dictRef="siesta:dipol">
   <array units="units:debye" size="3" dataType="xsd:double">-0.458 -0.364 -0.005
   </array>
  </property>
 </module>
 <metadata name="siesta:EndTime" content="2005-09-02T19-48-40" />
</cml>
