<?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="0.6439499"
                        y3="0.7334748"
                        z3="-0.9163284"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.1133071"
                        y3="-0.5594551"
                        z3="1.5244159"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.725023"
                        y3="-0.3478965"
                        z3="0.507197"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.348251"
                        y3="0.9799034"
                        z3="0.2383078"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.6629775"
                        y3="1.5117606"
                        z3="-0.4403871"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.4406013"
                        y3="1.5464713"
                        z3="1.1719699"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-3.321845"
                        y3="0.8917459"
                        z3="-0.2604402"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.8016318"
                        y3="-1.3666192"
                        z3="-0.5793309"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.4812345"
                        y3="-2.3434441"
                        z3="-0.1995651"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.1094162"
                        y3="-1.0375724"
                        z3="-1.3699894"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.8072958"
                        y3="-1.4329692"
                        z3="-1.0141956"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.94368"
                        y3="-0.8095011"
                        z3="-3.0466876"/>
                  <atom elementType="O"
                        id="a13"
                        x3="2.7104487"
                        y3="0.0357757"
                        z3="-2.7759803"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.2585217"
                        y3="0.4555847"
                        z3="0.084922"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.3861062"
                        y3="1.4258571"
                        z3="1.2085725"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.1091073"
                        y3="2.4303807"
                        z3="0.869319"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.3942519"
                        y3="1.4272319"
                        z3="1.6422985"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.6792889"
                        y3="1.0960814"
                        z3="1.9858396"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.8330302"
                        y3="-0.9037546"
                        z3="0.2910999"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.8277209"
                        y3="-1.4597263"
                        z3="-0.6534488"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.1801154"
                        y3="-1.4101039"
                        z3="1.0191163"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.8453619"
                        y3="-0.8632247"
                        z3="0.7132949"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <formula concise="C6H12O4">
                  <atomArray count="6 12 4" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.0618</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2C3H6O.O2/c2*1-3(2)4;1-2/h2*1-2H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,14,1;4,8,3,2;12,13/E:2*(1,2);(1,2)/CRV:2*3.3,4.1;1.1,2.1/rA:22nO1O1C3CHHHCHHHO1O1C3CHHHCHHH/rB:;s2;s3;s4;s4;s4;s3;s8;s8;s8;;s12;s1;s14;s15;s15;s15;s14;s19;s19;s19;/rC:.6439,.7335,-.9163;-1.1133,-.5595,1.5244;-1.725,-.3479,.5072;-2.3483,.9799,.2383;-1.663,1.5118,-.4404;-2.4406,1.5465,1.172;-3.3218,.8917,-.2604;-1.8016,-1.3666,-.5793;-1.4812,-2.3434,-.1996;-1.1094,-1.0376,-1.37;-2.8073,-1.433,-1.0142;1.9437,-.8095,-3.0467;2.7104,.0358,-2.776;1.2585,.4556,.0849;1.3861,1.4259,1.2086;1.1091,2.4304,.8693;2.3943,1.4272,1.6423;.6793,1.0961,1.9858;1.833,-.9038,.2911;1.8277,-1.4597,-.6534;1.1801,-1.4101,1.0191;2.8454,-.8632,.7133;</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="0.6439499"
                        y3="0.7334748"
                        z3="-0.9163284"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.1133071"
                        y3="-0.5594551"
                        z3="1.5244159"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.725023"
                        y3="-0.3478965"
                        z3="0.507197"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.348251"
                        y3="0.9799034"
                        z3="0.2383078"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.6629775"
                        y3="1.5117606"
                        z3="-0.4403871"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.4406013"
                        y3="1.5464713"
                        z3="1.1719699"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-3.321845"
                        y3="0.8917459"
                        z3="-0.2604402"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.8016318"
                        y3="-1.3666192"
                        z3="-0.5793309"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.4812345"
                        y3="-2.3434441"
                        z3="-0.1995651"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.1094162"
                        y3="-1.0375724"
                        z3="-1.3699894"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.8072958"
                        y3="-1.4329692"
                        z3="-1.0141956"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.94368"
                        y3="-0.8095011"
                        z3="-3.0466876"/>
                  <atom elementType="O"
                        id="a13"
                        x3="2.7104487"
                        y3="0.0357757"
                        z3="-2.7759803"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.2585217"
                        y3="0.4555847"
                        z3="0.084922"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.3861062"
                        y3="1.4258571"
                        z3="1.2085725"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.1091073"
                        y3="2.4303807"
                        z3="0.869319"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.3942519"
                        y3="1.4272319"
                        z3="1.6422985"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.6792889"
                        y3="1.0960814"
                        z3="1.9858396"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.8330302"
                        y3="-0.9037546"
                        z3="0.2910999"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.8277209"
                        y3="-1.4597263"
                        z3="-0.6534488"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.1801154"
                        y3="-1.4101039"
                        z3="1.0191163"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.8453619"
                        y3="-0.8632247"
                        z3="0.7132949"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
               </bondArray>
               <formula concise="C6H12O4">
                  <atomArray count="6 12 4" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.0618</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2C3H6O.O2/c2*1-3(2)4;1-2/h2*1-2H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,14,1;4,8,3,2;12,13/E:2*(1,2);(1,2)/CRV:2*3.3,4.1;1.1,2.1/rA:22nO1O1C3CHHHCHHHO1O1C3CHHHCHHH/rB:;s2;s3;s4;s4;s4;s3;s8;s8;s8;;s12;s1;s14;s15;s15;s15;s14;s19;s19;s19;/rC:.6439,.7335,-.9163;-1.1133,-.5595,1.5244;-1.725,-.3479,.5072;-2.3483,.9799,.2383;-1.663,1.5118,-.4404;-2.4406,1.5465,1.172;-3.3218,.8917,-.2604;-1.8016,-1.3666,-.5793;-1.4812,-2.3434,-.1996;-1.1094,-1.0376,-1.37;-2.8073,-1.433,-1.0142;1.9437,-.8095,-3.0467;2.7104,.0358,-2.776;1.2585,.4556,.0849;1.3861,1.4259,1.2086;1.1091,2.4304,.8693;2.3943,1.4272,1.6423;.6793,1.0961,1.9858;1.833,-.9038,.2911;1.8277,-1.4597,-.6534;1.1801,-1.4101,1.0191;2.8454,-.8632,.7133;</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">-1406646.6965447706</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
