<?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="2.029185"
                        y3="-0.4003779"
                        z3="1.3327623"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.4700402"
                        y3="0.3544422"
                        z3="0.4802712"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.3055782"
                        y3="-0.2463881"
                        z3="-0.0991549"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.0770013"
                        y3="0.6359093"
                        z3="-1.2474608"/>
                  <atom elementType="H"
                        id="a5"
                        x3="0.7454517"
                        y3="0.7181999"
                        z3="-1.9696683"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-0.3260736"
                        y3="1.643465"
                        z3="-0.8873097"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.9550639"
                        y3="0.2272814"
                        z3="-1.7634944"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.7540242"
                        y3="-0.3934146"
                        z3="0.9522337"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.0816011"
                        y3="0.5915322"
                        z3="1.3147228"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.3597655"
                        y3="-0.97057"
                        z3="1.7983472"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.6249226"
                        y3="-0.9218421"
                        z3="0.5425226"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.6281972"
                        y3="-1.2382374"
                        z3="-0.4537719"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
               </bondArray>
               <formula concise="C3H7O2">
                  <atomArray count="3 7 2" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">68.0309</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/C3H7O2/c1-3(2)5-4/h3H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,8,3,1,2/E:(1,2)/CRV:4.1/rA:12nO1OCCHHHCHHHH/rB:s1;s2;s3;s4;s4;s4;s3;s8;s8;s8;s3;/rC:2.0292,-.4004,1.3328;1.47,.3544,.4803;.3056,-.2464,-.0992;-.077,.6359,-1.2475;.7455,.7182,-1.9697;-.3261,1.6435,-.8873;-.9551,.2273,-1.7635;-.754,-.3934,.9522;-1.0816,.5915,1.3147;-.3598,-.9706,1.7983;-1.6249,-.9218,.5425;.6282,-1.2382,-.4538;</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">2</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="2.029185"
                        y3="-0.4003779"
                        z3="1.3327623"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.4700402"
                        y3="0.3544422"
                        z3="0.4802712"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.3055782"
                        y3="-0.2463881"
                        z3="-0.0991549"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.0770013"
                        y3="0.6359093"
                        z3="-1.2474608"/>
                  <atom elementType="H"
                        id="a5"
                        x3="0.7454517"
                        y3="0.7181999"
                        z3="-1.9696683"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-0.3260736"
                        y3="1.643465"
                        z3="-0.8873097"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.9550639"
                        y3="0.2272814"
                        z3="-1.7634944"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.7540242"
                        y3="-0.3934146"
                        z3="0.9522337"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.0816011"
                        y3="0.5915322"
                        z3="1.3147228"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.3597655"
                        y3="-0.97057"
                        z3="1.7983472"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.6249226"
                        y3="-0.9218421"
                        z3="0.5425226"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.6281972"
                        y3="-1.2382374"
                        z3="-0.4537719"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
               </bondArray>
               <formula concise="C3H7O2">
                  <atomArray count="3 7 2" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">68.0309</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/C3H7O2/c1-3(2)5-4/h3H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,8,3,1,2/E:(1,2)/CRV:4.1/rA:12nO1OCCHHHCHHHH/rB:s1;s2;s3;s4;s4;s4;s3;s8;s8;s8;s3;/rC:2.0292,-.4004,1.3328;1.47,.3544,.4803;.3056,-.2464,-.0992;-.077,.6359,-1.2475;.7455,.7182,-1.9697;-.3261,1.6435,-.8873;-.9551,.2273,-1.7635;-.754,-.3934,.9522;-1.0816,.5915,1.3147;-.3598,-.9706,1.7983;-1.6249,-.9218,.5425;.6282,-1.2382,-.4538;</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">-704774.6965563594</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
