<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.3</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList/>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.1161334"
                        y3="-1.3739979"
                        z3="0.5569192"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.0926973"
                        y3="-0.7413857"
                        z3="0.3504469"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.4077804"
                        y3="0.6586034"
                        z3="1.8145164"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.7331443"
                        y3="-0.477585"
                        z3="-0.8793066"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.4399384"
                        y3="0.248594"
                        z3="-0.9582788"/>
                  <atom elementType="H"
                        id="a6"
                        x3="1.6348589"
                        y3="1.5894965"
                        z3="1.8885321"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.2186404"
                        y3="0.5375871"
                        z3="0.8634944"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.4370185"
                        y3="-0.8869818"
                        z3="-1.6183726"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.6777753"
                        y3="0.4456694"
                        z3="-2.0179509"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
               </bondArray>
               <formula concise="C2H4O3">
                  <atomArray count="2 4 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">72.0196</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C2H2O2.H2O/c1-2-4-3;/h1-2H;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,4,1,2;3/CRV:1.2,2.3,3.1;/rA:9nO1OOC3C2HHHH/rB:s1;;s2;s4;s3;s3;s4;s5;/rC:-2.1161,-1.374,.5569;-1.0927,-.7414,.3504;1.4078,.6586,1.8145;-.7331,-.4776,-.8793;.4399,.2486,-.9583;1.6349,1.5895,1.8885;1.2186,.5376,.8635;-1.437,-.887,-1.6184;.6778,.4457,-2.018;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">dlpno-ccsd(t) cc-pvtz</array>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.1161334"
                        y3="-1.3739979"
                        z3="0.5569192"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.0926973"
                        y3="-0.7413857"
                        z3="0.3504469"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.4077804"
                        y3="0.6586034"
                        z3="1.8145164"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.7331443"
                        y3="-0.477585"
                        z3="-0.8793066"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.4399384"
                        y3="0.248594"
                        z3="-0.9582788"/>
                  <atom elementType="H"
                        id="a6"
                        x3="1.6348589"
                        y3="1.5894965"
                        z3="1.8885321"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.2186404"
                        y3="0.5375871"
                        z3="0.8634944"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.4370185"
                        y3="-0.8869818"
                        z3="-1.6183726"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.6777753"
                        y3="0.4456694"
                        z3="-2.0179509"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
               </bondArray>
               <formula concise="C2H4O3">
                  <atomArray count="2 4 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">72.0196</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C2H2O2.H2O/c1-2-4-3;/h1-2H;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,4,1,2;3/CRV:1.2,2.3,3.1;/rA:9nO1OOC3C2HHHH/rB:s1;;s2;s4;s3;s3;s4;s5;/rC:-2.1161,-1.374,.5569;-1.0927,-.7414,.3504;1.4078,.6586,1.8145;-.7331,-.4776,-.8793;.4399,.2486,-.9583;1.6349,1.5895,1.8885;1.2186,.5376,.8635;-1.437,-.887,-1.6184;.6778,.4457,-2.018;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">80.4</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.33</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-797007.3191437536</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
