<?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="0.3042914"
                        y3="0.3198044"
                        z3="1.9176046"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.2586957"
                        y3="1.3045014"
                        z3="1.1555239"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.3797839"
                        y3="0.9049028"
                        z3="0.520291"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.8372113"
                        y3="2.0065896"
                        z3="-0.3530436"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.9006422"
                        y3="2.9398847"
                        z3="0.2216395"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.8170452"
                        y3="1.7799238"
                        z3="-0.7862052"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.0992303"
                        y3="2.1500874"
                        z3="-1.1549788"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.9385398"
                        y3="-0.2928158"
                        z3="0.6475146"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.5297443"
                        y3="-1.0424158"
                        z3="1.3249275"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.7967904"
                        y3="-0.7429427"
                        z3="-1.1949619"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.8714179"
                        y3="-0.4998605"
                        z3="0.1229735"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.018638"
                        y3="-0.6963969"
                        z3="-1.7332171"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.7720766"
                        y3="0.189865"
                        z3="-0.9767758"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.4669992"
                        y3="-0.5339414"
                        z3="-0.0494024"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.2227719"
                        y3="-0.4142819"
                        z3="1.2487709"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.8112208"
                        y3="-0.9779193"
                        z3="1.9751885"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.5111661"
                        y3="-1.4281915"
                        z3="-0.6025861"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.2688612"
                        y3="-0.8382644"
                        z3="-1.1373922"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.0487082"
                        y3="-2.112773"
                        z3="-1.3262544"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.0043674"
                        y3="-2.0157558"
                        z3="0.1803835"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
               </bondArray>
               <formula concise="C6H10O4">
                  <atomArray count="6 10 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/C6H10O4/c1-5(2)10-8-4-6(3)9-7/h4,7H,1H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,4,17,15,3,14,12,1,13,2/CRV:1.3,4.3,5.3,6.3/rA:20nOOC3CHHHC3HHHOOC3C3HCHHH/rB:s1;s2;s3;s4;s4;s4;s3;s8;;s8;s10;s12;s13;s1s14;s15;s14;s17;s17;s17;/rC:.3043,.3198,1.9176;-.2587,1.3045,1.1555;-1.3798,.9049,.5203;-1.8372,2.0066,-.353;-1.9006,2.9399,.2216;-2.817,1.7799,-.7862;-1.0992,2.1501,-1.155;-1.9385,-.2928,.6475;-1.5297,-1.0424,1.3249;-.7968,-.7429,-1.195;-2.8714,-.4999,.123;.0186,-.6964,-1.7332;.7721,.1899,-.9768;1.467,-.5339,-.0494;1.2228,-.4143,1.2488;1.8112,-.9779,1.9752;2.5112,-1.4282,-.6026;3.2689,-.8383,-1.1374;2.0487,-2.1128,-1.3263;3.0044,-2.0158,.1804;</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="0.3042914"
                        y3="0.3198044"
                        z3="1.9176046"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.2586957"
                        y3="1.3045014"
                        z3="1.1555239"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.3797839"
                        y3="0.9049028"
                        z3="0.520291"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.8372113"
                        y3="2.0065896"
                        z3="-0.3530436"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.9006422"
                        y3="2.9398847"
                        z3="0.2216395"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.8170452"
                        y3="1.7799238"
                        z3="-0.7862052"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.0992303"
                        y3="2.1500874"
                        z3="-1.1549788"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.9385398"
                        y3="-0.2928158"
                        z3="0.6475146"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.5297443"
                        y3="-1.0424158"
                        z3="1.3249275"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.7967904"
                        y3="-0.7429427"
                        z3="-1.1949619"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.8714179"
                        y3="-0.4998605"
                        z3="0.1229735"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.018638"
                        y3="-0.6963969"
                        z3="-1.7332171"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.7720766"
                        y3="0.189865"
                        z3="-0.9767758"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.4669992"
                        y3="-0.5339414"
                        z3="-0.0494024"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.2227719"
                        y3="-0.4142819"
                        z3="1.2487709"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.8112208"
                        y3="-0.9779193"
                        z3="1.9751885"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.5111661"
                        y3="-1.4281915"
                        z3="-0.6025861"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.2688612"
                        y3="-0.8382644"
                        z3="-1.1373922"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.0487082"
                        y3="-2.112773"
                        z3="-1.3262544"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.0043674"
                        y3="-2.0157558"
                        z3="0.1803835"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
               </bondArray>
               <formula concise="C6H10O4">
                  <atomArray count="6 10 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/C6H10O4/c1-5(2)10-8-4-6(3)9-7/h4,7H,1H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,4,17,15,3,14,12,1,13,2/CRV:1.3,4.3,5.3,6.3/rA:20nOOC3CHHHC3HHHOOC3C3HCHHH/rB:s1;s2;s3;s4;s4;s4;s3;s8;;s8;s10;s12;s13;s1s14;s15;s14;s17;s17;s17;/rC:.3043,.3198,1.9176;-.2587,1.3045,1.1555;-1.3798,.9049,.5203;-1.8372,2.0066,-.353;-1.9006,2.9399,.2216;-2.817,1.7799,-.7862;-1.0992,2.1501,-1.155;-1.9385,-.2928,.6475;-1.5297,-1.0424,1.3249;-.7968,-.7429,-1.195;-2.8714,-.4999,.123;.0186,-.6964,-1.7332;.7721,.1899,-.9768;1.467,-.5339,-.0494;1.2228,-.4143,1.2488;1.8112,-.9779,1.9752;2.5112,-1.4282,-.6026;3.2689,-.8383,-1.1374;2.0487,-2.1128,-1.3263;3.0044,-2.0158,.1804;</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">-1403294.4069968597</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
