<?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="0.6784384"
                        y3="0.2762824"
                        z3="-1.5389329"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.9939053"
                        y3="0.7857665"
                        z3="0.4905822"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.0041589"
                        y3="0.1221638"
                        z3="0.4418849"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.0163453"
                        y3="0.1983675"
                        z3="1.5306302"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-2.5994129"
                        y3="0.7285938"
                        z3="2.393831"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-3.3616755"
                        y3="-0.8029532"
                        z3="1.8202436"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-3.8931203"
                        y3="0.7495247"
                        z3="1.1594939"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.2865941"
                        y3="-0.7862625"
                        z3="-0.7038495"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.2798102"
                        y3="-1.8273375"
                        z3="-0.3489815"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.525786"
                        y3="-0.6634233"
                        z3="-1.4848157"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.2892743"
                        y3="-0.5915441"
                        z3="-1.1085059"/>
                  <atom elementType="O"
                        id="a12"
                        x3="3.243029"
                        y3="-1.9982421"
                        z3="0.284631"/>
                  <atom elementType="O"
                        id="a13"
                        x3="3.3785258"
                        y3="-0.6939157"
                        z3="0.4832841"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.5608235"
                        y3="0.0389007"
                        z3="-0.1025601"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.65425"
                        y3="1.4915292"
                        z3="0.0791399"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.5392654"
                        y3="1.7477961"
                        z3="0.6720256"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.7476315"
                        y3="1.8580128"
                        z3="0.5835638"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.6874366"
                        y3="1.9793819"
                        z3="-0.9045449"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.5395976"
                        y3="-0.6098629"
                        z3="-0.9357465"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.0715919"
                        y3="-1.3812545"
                        z3="-0.2883946"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.088108"
                        y3="-1.2245374"
                        z3="-1.6723944"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.0613849"
                        y3="0.6030139"
                        z3="-0.8505839"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a22" 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 a5" order="S"/>
                  <bond atomRefs2="a4 a6" 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="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" 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/C3H6O3.C3H6O/c1-3(2-4)6-5;1-3(2)4/h4H,2H2,1H3;1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,14,1,12,13;4,8,3,2/E:;(1,2)/CRV:3.3,5.1;3.3,4.1/rA:22nOO1C3CHHHCHHHO1OC3CHHHCHHH/rB:;s2;s3;s4;s4;s4;s3;s8;s8;s8;;s12;s13;s14;s15;s15;s15;s1s14;s19;s19;s1;/rC:.6784,.2763,-1.5389;-.9939,.7858,.4906;-2.0042,.1222,.4419;-3.0163,.1984,1.5306;-2.5994,.7286,2.3938;-3.3617,-.803,1.8202;-3.8931,.7495,1.1595;-2.2866,-.7863,-.7038;-2.2798,-1.8273,-.349;-1.5258,-.6634,-1.4848;-3.2893,-.5915,-1.1085;3.243,-1.9982,.2846;3.3785,-.6939,.4833;2.5608,.0389,-.1026;2.6543,1.4915,.0791;3.5393,1.7478,.672;1.7476,1.858,.5836;2.6874,1.9794,-.9045;1.5396,-.6099,-.9357;1.0716,-1.3813,-.2884;2.0881,-1.2245,-1.6724;.0614,.603,-.8506;</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="0.6784384"
                        y3="0.2762824"
                        z3="-1.5389329"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.9939053"
                        y3="0.7857665"
                        z3="0.4905822"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.0041589"
                        y3="0.1221638"
                        z3="0.4418849"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.0163453"
                        y3="0.1983675"
                        z3="1.5306302"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-2.5994129"
                        y3="0.7285938"
                        z3="2.393831"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-3.3616755"
                        y3="-0.8029532"
                        z3="1.8202436"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-3.8931203"
                        y3="0.7495247"
                        z3="1.1594939"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.2865941"
                        y3="-0.7862625"
                        z3="-0.7038495"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.2798102"
                        y3="-1.8273375"
                        z3="-0.3489815"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.525786"
                        y3="-0.6634233"
                        z3="-1.4848157"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.2892743"
                        y3="-0.5915441"
                        z3="-1.1085059"/>
                  <atom elementType="O"
                        id="a12"
                        x3="3.243029"
                        y3="-1.9982421"
                        z3="0.284631"/>
                  <atom elementType="O"
                        id="a13"
                        x3="3.3785258"
                        y3="-0.6939157"
                        z3="0.4832841"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.5608235"
                        y3="0.0389007"
                        z3="-0.1025601"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.65425"
                        y3="1.4915292"
                        z3="0.0791399"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.5392654"
                        y3="1.7477961"
                        z3="0.6720256"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.7476315"
                        y3="1.8580128"
                        z3="0.5835638"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.6874366"
                        y3="1.9793819"
                        z3="-0.9045449"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.5395976"
                        y3="-0.6098629"
                        z3="-0.9357465"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.0715919"
                        y3="-1.3812545"
                        z3="-0.2883946"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.088108"
                        y3="-1.2245374"
                        z3="-1.6723944"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.0613849"
                        y3="0.6030139"
                        z3="-0.8505839"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a22" 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 a5" order="S"/>
                  <bond atomRefs2="a4 a6" 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="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" 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/C3H6O3.C3H6O/c1-3(2-4)6-5;1-3(2)4/h4H,2H2,1H3;1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,14,1,12,13;4,8,3,2/E:;(1,2)/CRV:3.3,5.1;3.3,4.1/rA:22nOO1C3CHHHCHHHO1OC3CHHHCHHH/rB:;s2;s3;s4;s4;s4;s3;s8;s8;s8;;s12;s13;s14;s15;s15;s15;s1s14;s19;s19;s1;/rC:.6784,.2763,-1.5389;-.9939,.7858,.4906;-2.0042,.1222,.4419;-3.0163,.1984,1.5306;-2.5994,.7286,2.3938;-3.3617,-.803,1.8202;-3.8931,.7495,1.1595;-2.2866,-.7863,-.7038;-2.2798,-1.8273,-.349;-1.5258,-.6634,-1.4848;-3.2893,-.5915,-1.1085;3.243,-1.9982,.2846;3.3785,-.6939,.4833;2.5608,.0389,-.1026;2.6543,1.4915,.0791;3.5393,1.7478,.672;1.7476,1.858,.5836;2.6874,1.9794,-.9045;1.5396,-.6099,-.9357;1.0716,-1.3813,-.2884;2.0881,-1.2245,-1.6724;.0614,.603,-.8506;</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">-1406735.263248263</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
