<?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="1.2895332"
                        y3="1.020359"
                        z3="-1.4603093"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.1924297"
                        y3="-1.2543629"
                        z3="0.4813123"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.6667123"
                        y3="-0.7813312"
                        z3="1.7032065"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.6639998"
                        y3="-0.0249277"
                        z3="1.0182734"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.0537161"
                        y3="-0.7951007"
                        z3="-0.2327818"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.0541167"
                        y3="1.4240163"
                        z3="0.9531488"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.3722637"
                        y3="1.9611802"
                        z3="0.280065"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.0118167"
                        y3="1.8790868"
                        z3="1.9522818"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.0815757"
                        y3="1.5111219"
                        z3="0.5747411"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.689738"
                        y3="-0.23414"
                        z3="1.6206178"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.9366346"
                        y3="-1.300032"
                        z3="1.6881387"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.7097863"
                        y3="0.187476"
                        z3="2.6353399"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.4497141"
                        y3="0.2769199"
                        z3="1.0151344"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.1796386"
                        y3="-1.9140826"
                        z3="-0.6980304"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.0652673"
                        y3="-2.5871044"
                        z3="0.1334343"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.7447629"
                        y3="-1.5052264"
                        z3="-1.127059"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.6981841"
                        y3="-2.4990381"
                        z3="-1.4697485"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.9334343"
                        y3="1.452255"
                        z3="-2.3655696"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.1171929"
                        y3="2.5439446"
                        z3="-2.49113"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.3872723"
                        y3="0.7875567"
                        z3="-3.1360614"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.3488823"
                        y3="-0.1485703"
                        z3="-1.0750042"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
               </bondArray>
               <formula concise="C6H12O3">
                  <atomArray count="6 12 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">120.0624</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C5H10O2.CH2O/c1-4-5(2,3)7-6-4;1-2/h4H,1-3H3;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,6,10,5,4,2,3;18,1/E:(2,3);/CRV:;1.3,2.1/rA:21nO1OOCCCHHHCHHHCHHHC3HHH/rB:;s2;s3;s2s4;s4;s6;s6;s6;s4;s10;s10;s10;s5;s14;s14;s14;s1;s18;s18;s5;/rC:1.2895,1.0204,-1.4603;-2.1924,-1.2544,.4813;-1.6667,-.7813,1.7032;-.664,-.0249,1.0183;-1.0537,-.7951,-.2328;-1.0541,1.424,.9531;-.3723,1.9612,.2801;-1.0118,1.8791,1.9523;-2.0816,1.5111,.5747;.6897,-.2341,1.6206;.9366,-1.3,1.6881;.7098,.1875,2.6353;1.4497,.2769,1.0151;-.1796,-1.9141,-.698;.0653,-2.5871,.1334;.7448,-1.5052,-1.1271;-.6982,-2.499,-1.4697;1.9334,1.4523,-2.3656;2.1172,2.5439,-2.4911;2.3873,.7876,-3.1361;-1.3489,-.1486,-1.075;</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="1.2895332"
                        y3="1.020359"
                        z3="-1.4603093"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.1924297"
                        y3="-1.2543629"
                        z3="0.4813123"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.6667123"
                        y3="-0.7813312"
                        z3="1.7032065"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.6639998"
                        y3="-0.0249277"
                        z3="1.0182734"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.0537161"
                        y3="-0.7951007"
                        z3="-0.2327818"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.0541167"
                        y3="1.4240163"
                        z3="0.9531488"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.3722637"
                        y3="1.9611802"
                        z3="0.280065"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.0118167"
                        y3="1.8790868"
                        z3="1.9522818"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.0815757"
                        y3="1.5111219"
                        z3="0.5747411"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.689738"
                        y3="-0.23414"
                        z3="1.6206178"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.9366346"
                        y3="-1.300032"
                        z3="1.6881387"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.7097863"
                        y3="0.187476"
                        z3="2.6353399"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.4497141"
                        y3="0.2769199"
                        z3="1.0151344"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.1796386"
                        y3="-1.9140826"
                        z3="-0.6980304"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.0652673"
                        y3="-2.5871044"
                        z3="0.1334343"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.7447629"
                        y3="-1.5052264"
                        z3="-1.127059"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.6981841"
                        y3="-2.4990381"
                        z3="-1.4697485"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.9334343"
                        y3="1.452255"
                        z3="-2.3655696"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.1171929"
                        y3="2.5439446"
                        z3="-2.49113"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.3872723"
                        y3="0.7875567"
                        z3="-3.1360614"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.3488823"
                        y3="-0.1485703"
                        z3="-1.0750042"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
               </bondArray>
               <formula concise="C6H12O3">
                  <atomArray count="6 12 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">120.0624</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C5H10O2.CH2O/c1-4-5(2,3)7-6-4;1-2/h4H,1-3H3;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,6,10,5,4,2,3;18,1/E:(2,3);/CRV:;1.3,2.1/rA:21nO1OOCCCHHHCHHHCHHHC3HHH/rB:;s2;s3;s2s4;s4;s6;s6;s6;s4;s10;s10;s10;s5;s14;s14;s14;s1;s18;s18;s5;/rC:1.2895,1.0204,-1.4603;-2.1924,-1.2544,.4813;-1.6667,-.7813,1.7032;-.664,-.0249,1.0183;-1.0537,-.7951,-.2328;-1.0541,1.424,.9531;-.3723,1.9612,.2801;-1.0118,1.8791,1.9523;-2.0816,1.5111,.5747;.6897,-.2341,1.6206;.9366,-1.3,1.6881;.7098,.1875,2.6353;1.4497,.2769,1.0151;-.1796,-1.9141,-.698;.0653,-2.5871,.1334;.7448,-1.5052,-1.1271;-.6982,-2.499,-1.4697;1.9334,1.4523,-2.3656;2.1172,2.5439,-2.4911;2.3873,.7876,-3.1361;-1.3489,-.1486,-1.075;</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">-1209486.2406469139</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
