<?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="-0.1100744"
                        y3="0.2790151"
                        z3="-0.2287359"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.4782637"
                        y3="-0.329447"
                        z3="0.6027745"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.2821467"
                        y3="-0.9330527"
                        z3="0.9986707"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.0346972"
                        y3="-0.671833"
                        z3="0.6045781"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.0961475"
                        y3="0.7358492"
                        z3="-0.79364"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.3660287"
                        y3="-1.6575756"
                        z3="1.6426253"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.9386532"
                        y3="0.1449862"
                        z3="-0.4123631"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.2177601"
                        y3="1.7934405"
                        z3="-0.5309552"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.01865"
                        y3="0.6386171"
                        z3="-1.8829544"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" 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/C2H4O3/c1-4-2-5-3/h5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,4,2,1,3/CRV:2.2,3.1,5.3/rA:9nOO1O3C2CHHHH/rB:;s2;s1s3;s1;s3;s5;s5;s5;/rC:-.1101,.279,-.2287;-2.4783,-.3294,.6028;-1.2821,-.9331,.9987;-.0347,-.6718,.6046;1.0961,.7358,-.7936;-1.366,-1.6576,1.6426;1.9387,.145,-.4124;1.2178,1.7934,-.531;1.0187,.6386,-1.883;</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="-0.1100744"
                        y3="0.2790151"
                        z3="-0.2287359"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.4782637"
                        y3="-0.329447"
                        z3="0.6027745"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.2821467"
                        y3="-0.9330527"
                        z3="0.9986707"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.0346972"
                        y3="-0.671833"
                        z3="0.6045781"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.0961475"
                        y3="0.7358492"
                        z3="-0.79364"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.3660287"
                        y3="-1.6575756"
                        z3="1.6426253"/>
                  <atom elementType="H"
                        id="a7"
                        x3="1.9386532"
                        y3="0.1449862"
                        z3="-0.4123631"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.2177601"
                        y3="1.7934405"
                        z3="-0.5309552"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.01865"
                        y3="0.6386171"
                        z3="-1.8829544"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" 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/C2H4O3/c1-4-2-5-3/h5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,4,2,1,3/CRV:2.2,3.1,5.3/rA:9nOO1O3C2CHHHH/rB:;s2;s1s3;s1;s3;s5;s5;s5;/rC:-.1101,.279,-.2287;-2.4783,-.3294,.6028;-1.2821,-.9331,.9987;-.0347,-.6718,.6046;1.0961,.7358,-.7936;-1.366,-1.6576,1.6426;1.9387,.145,-.4124;1.2178,1.7934,-.531;1.0187,.6386,-1.883;</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">-797137.5616011512</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
