<?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="-1.8117558"
                        y3="2.4916692"
                        z3="-0.567249"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.9933257"
                        y3="1.623085"
                        z3="-1.2943175"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.1419024"
                        y3="0.4027603"
                        z3="-0.6927856"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.8797524"
                        y3="0.6157827"
                        z3="0.7612381"/>
                  <atom elementType="H"
                        id="a5"
                        x3="0.1328698"
                        y3="0.9717176"
                        z3="1.0162797"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.2771242"
                        y3="-0.1211518"
                        z3="1.466381"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.4689565"
                        y3="1.6597374"
                        z3="0.6591416"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.4732763"
                        y3="-0.2143465"
                        z3="-0.9941006"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.5377188"
                        y3="-0.4250799"
                        z3="-2.0689032"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-3.1860539"
                        y3="0.5843995"
                        z3="-0.748315"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.6792674"
                        y3="-1.1202038"
                        z3="-0.4100732"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-0.1909781"
                        y3="-0.4677309"
                        z3="-1.3671806"/>
                  <atom elementType="O"
                        id="a13"
                        x3="1.0371484"
                        y3="0.0483068"
                        z3="-1.0660991"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.5100864"
                        y3="-0.3790026"
                        z3="0.0250039"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.7188046"
                        y3="0.3341475"
                        z3="0.4542908"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.8824908"
                        y3="1.2223782"
                        z3="-0.1660205"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.5827634"
                        y3="-0.3435217"
                        z3="0.3930943"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.6060244"
                        y3="0.6274848"
                        z3="1.5067561"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.0930617"
                        y3="-1.6347927"
                        z3="0.6554081"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.8746761"
                        y3="-2.3748774"
                        z3="0.4107889"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.1269643"
                        y3="-1.9800093"
                        z3="0.2813851"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.0752215"
                        y3="-1.5207527"
                        z3="1.7452768"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" 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/C6H12O4/c1-5(2)8-10-6(3,4)9-7/h1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,4,8,14,3,1,13,2,12/E:(1,2)(3,4)/CRV:5.3,7.1/rA:22nO1OCCHHHCHHHOOC3CHHHCHHH/rB:s1;s2;s3;s4;s4;s4;s3;s8;s8;s8;s3;s12;s13;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-1.8118,2.4917,-.5672;-.9933,1.6231,-1.2943;-1.1419,.4028,-.6928;-.8798,.6158,.7612;.1329,.9717,1.0163;-1.2771,-.1212,1.4664;-1.469,1.6597,.6591;-2.4733,-.2143,-.9941;-2.5377,-.4251,-2.0689;-3.1861,.5844,-.7483;-2.6793,-1.1202,-.4101;-.191,-.4677,-1.3672;1.0371,.0483,-1.0661;1.5101,-.379,.025;2.7188,.3341,.4543;2.8825,1.2224,-.166;3.5828,-.3435,.3931;2.606,.6275,1.5068;1.0931,-1.6348,.6554;1.8747,-2.3749,.4108;.127,-1.98,.2814;1.0752,-1.5208,1.7453;</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="-1.8117558"
                        y3="2.4916692"
                        z3="-0.567249"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.9933257"
                        y3="1.623085"
                        z3="-1.2943175"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.1419024"
                        y3="0.4027603"
                        z3="-0.6927856"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.8797524"
                        y3="0.6157827"
                        z3="0.7612381"/>
                  <atom elementType="H"
                        id="a5"
                        x3="0.1328698"
                        y3="0.9717176"
                        z3="1.0162797"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.2771242"
                        y3="-0.1211518"
                        z3="1.466381"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.4689565"
                        y3="1.6597374"
                        z3="0.6591416"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.4732763"
                        y3="-0.2143465"
                        z3="-0.9941006"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.5377188"
                        y3="-0.4250799"
                        z3="-2.0689032"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-3.1860539"
                        y3="0.5843995"
                        z3="-0.748315"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.6792674"
                        y3="-1.1202038"
                        z3="-0.4100732"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-0.1909781"
                        y3="-0.4677309"
                        z3="-1.3671806"/>
                  <atom elementType="O"
                        id="a13"
                        x3="1.0371484"
                        y3="0.0483068"
                        z3="-1.0660991"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.5100864"
                        y3="-0.3790026"
                        z3="0.0250039"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.7188046"
                        y3="0.3341475"
                        z3="0.4542908"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.8824908"
                        y3="1.2223782"
                        z3="-0.1660205"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.5827634"
                        y3="-0.3435217"
                        z3="0.3930943"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.6060244"
                        y3="0.6274848"
                        z3="1.5067561"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.0930617"
                        y3="-1.6347927"
                        z3="0.6554081"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.8746761"
                        y3="-2.3748774"
                        z3="0.4107889"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.1269643"
                        y3="-1.9800093"
                        z3="0.2813851"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.0752215"
                        y3="-1.5207527"
                        z3="1.7452768"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" 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/C6H12O4/c1-5(2)8-10-6(3,4)9-7/h1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,4,8,14,3,1,13,2,12/E:(1,2)(3,4)/CRV:5.3,7.1/rA:22nO1OCCHHHCHHHOOC3CHHHCHHH/rB:s1;s2;s3;s4;s4;s4;s3;s8;s8;s8;s3;s12;s13;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-1.8118,2.4917,-.5672;-.9933,1.6231,-1.2943;-1.1419,.4028,-.6928;-.8798,.6158,.7612;.1329,.9717,1.0163;-1.2771,-.1212,1.4664;-1.469,1.6597,.6591;-2.4733,-.2143,-.9941;-2.5377,-.4251,-2.0689;-3.1861,.5844,-.7483;-2.6793,-1.1202,-.4101;-.191,-.4677,-1.3672;1.0371,.0483,-1.0661;1.5101,-.379,.025;2.7188,.3341,.4543;2.8825,1.2224,-.166;3.5828,-.3435,.3931;2.606,.6275,1.5068;1.0931,-1.6348,.6554;1.8747,-2.3749,.4108;.127,-1.98,.2814;1.0752,-1.5208,1.7453;</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">-1406296.2193514404</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
