<?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="-1.6277389"
                        y3="-0.7687508"
                        z3="-1.2269581"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.7861691"
                        y3="0.5773988"
                        z3="-1.0040708"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.367625"
                        y3="0.9565514"
                        z3="0.214758"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.194634"
                        y3="2.3044411"
                        z3="0.4074148"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.4803749"
                        y3="2.9998562"
                        z3="-0.3872199"/>
                  <atom elementType="H"
                        id="a6"
                        x3="0.3546373"
                        y3="2.2628617"
                        z3="0.3536622"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.1641931"
                        y3="2.6926714"
                        z3="1.4256634"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.7779791"
                        y3="0.1035661"
                        z3="1.1398015"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.8708393"
                        y3="-0.8056292"
                        z3="-1.9428928"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.9557982"
                        y3="-0.9695485"
                        z3="1.0587275"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.677502"
                        y3="0.496299"
                        z3="2.1517726"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.4892902"
                        y3="-0.8299616"
                        z3="-2.516163"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.9809763"
                        y3="-0.1300376"
                        z3="-1.4614093"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.0463444"
                        y3="-0.7573905"
                        z3="-0.3768791"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.3092581"
                        y3="0.0419027"
                        z3="0.7927448"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.2333217"
                        y3="0.6205807"
                        z3="0.6680043"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.4060938"
                        y3="-0.5645822"
                        z3="1.6971482"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.9583298"
                        y3="1.668905"
                        z3="0.5926171"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.8336576"
                        y3="-2.2088553"
                        z3="-0.369481"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.3299749"
                        y3="-2.6116148"
                        z3="-1.2636794"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.2364133"
                        y3="-2.4166602"
                        z3="-0.5120603"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.197383"
                        y3="-2.6620033"
                        z3="0.5584992"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <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="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a8 a11" 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 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a22" 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=1/2C3H5O2.2H/c2*1-3(2)5-4;;/h1H2,2H3;4H,1-2H2;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,14,12,13;4,8,3,1,2;6;18/E:;(1,2);;/CRV:1.3,3.3,4.1;1.3,2.3,3.3;;/rA:22nOOC3C3HH0HC3HHHO1OC3C3HHH0CHHH/rB:s1;s2;s3;s4;;s4;s3;s1;s8;s8;;s12;s13;s14;s15;s15;;s14;s19;s19;s19;/rC:-1.6277,-.7688,-1.227;-1.7862,.5774,-1.0041;-1.3676,.9566,.2148;-1.1946,2.3044,.4074;-1.4804,2.9999,-.3872;.3546,2.2629,.3537;-1.1642,2.6927,1.4257;-.778,.1036,1.1398;-.8708,-.8056,-1.9429;-.9558,-.9695,1.0587;-.6775,.4963,2.1518;.4893,-.83,-2.5162;.981,-.13,-1.4614;1.0463,-.7574,-.3769;1.3093,.0419,.7927;2.2333,.6206,.668;1.4061,-.5646,1.6971;.9583,1.6689,.5926;.8337,-2.2089,-.3695;1.33,-2.6116,-1.2637;-.2364,-2.4167,-.5121;1.1974,-2.662,.5585;</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="-1.6277389"
                        y3="-0.7687508"
                        z3="-1.2269581"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.7861691"
                        y3="0.5773988"
                        z3="-1.0040708"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.367625"
                        y3="0.9565514"
                        z3="0.214758"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.194634"
                        y3="2.3044411"
                        z3="0.4074148"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.4803749"
                        y3="2.9998562"
                        z3="-0.3872199"/>
                  <atom elementType="H"
                        id="a6"
                        x3="0.3546373"
                        y3="2.2628617"
                        z3="0.3536622"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.1641931"
                        y3="2.6926714"
                        z3="1.4256634"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.7779791"
                        y3="0.1035661"
                        z3="1.1398015"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.8708393"
                        y3="-0.8056292"
                        z3="-1.9428928"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.9557982"
                        y3="-0.9695485"
                        z3="1.0587275"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.677502"
                        y3="0.496299"
                        z3="2.1517726"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.4892902"
                        y3="-0.8299616"
                        z3="-2.516163"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.9809763"
                        y3="-0.1300376"
                        z3="-1.4614093"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.0463444"
                        y3="-0.7573905"
                        z3="-0.3768791"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.3092581"
                        y3="0.0419027"
                        z3="0.7927448"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.2333217"
                        y3="0.6205807"
                        z3="0.6680043"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.4060938"
                        y3="-0.5645822"
                        z3="1.6971482"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.9583298"
                        y3="1.668905"
                        z3="0.5926171"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.8336576"
                        y3="-2.2088553"
                        z3="-0.369481"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.3299749"
                        y3="-2.6116148"
                        z3="-1.2636794"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.2364133"
                        y3="-2.4166602"
                        z3="-0.5120603"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.197383"
                        y3="-2.6620033"
                        z3="0.5584992"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <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="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a8 a11" 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 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a22" 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=1/2C3H5O2.2H/c2*1-3(2)5-4;;/h1H2,2H3;4H,1-2H2;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,14,12,13;4,8,3,1,2;6;18/E:;(1,2);;/CRV:1.3,3.3,4.1;1.3,2.3,3.3;;/rA:22nOOC3C3HH0HC3HHHO1OC3C3HHH0CHHH/rB:s1;s2;s3;s4;;s4;s3;s1;s8;s8;;s12;s13;s14;s15;s15;;s14;s19;s19;s19;/rC:-1.6277,-.7688,-1.227;-1.7862,.5774,-1.0041;-1.3676,.9566,.2148;-1.1946,2.3044,.4074;-1.4804,2.9999,-.3872;.3546,2.2629,.3537;-1.1642,2.6927,1.4257;-.778,.1036,1.1398;-.8708,-.8056,-1.9429;-.9558,-.9695,1.0587;-.6775,.4963,2.1518;.4893,-.83,-2.5162;.981,-.13,-1.4614;1.0463,-.7574,-.3769;1.3093,.0419,.7927;2.2333,.6206,.668;1.4061,-.5646,1.6971;.9583,1.6689,.5926;.8337,-2.2089,-.3695;1.33,-2.6116,-1.2637;-.2364,-2.4167,-.5121;1.1974,-2.662,.5585;</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">-1406036.4906116608</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
