<?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="-0.4370425"
                        y3="-1.4723051"
                        z3="0.895022"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.4026018"
                        y3="-0.0502605"
                        z3="1.1013734"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.6901799"
                        y3="-0.0360787"
                        z3="0.759778"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.5216423"
                        y3="-0.4487789"
                        z3="1.7954127"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-2.186312"
                        y3="-0.2043134"
                        z3="2.8077473"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.7071499"
                        y3="-1.4432506"
                        z3="1.5446071"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-3.5879964"
                        y3="-0.5871599"
                        z3="1.6151994"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.0627592"
                        y3="0.2436649"
                        z3="-0.6230859"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.2488045"
                        y3="0.0028149"
                        z3="-1.3369505"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.2197631"
                        y3="1.3343019"
                        z3="-0.6709751"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.0134042"
                        y3="-0.2352104"
                        z3="-0.8844764"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.3264308"
                        y3="0.2080465"
                        z3="-2.4755636"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.9619339"
                        y3="1.0020662"
                        z3="-1.6075592"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.7605327"
                        y3="0.4705505"
                        z3="-0.8107301"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.3943953"
                        y3="1.3717186"
                        z3="0.1631675"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.0888545"
                        y3="2.4080932"
                        z3="-0.019328"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.4880777"
                        y3="1.2844909"
                        z3="0.1108832"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.0765121"
                        y3="1.0670113"
                        z3="1.1706585"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.9921729"
                        y3="-0.9614075"
                        z3="-0.8737212"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.9533057"
                        y3="-1.2655723"
                        z3="-1.9288107"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.1215696"
                        y3="-1.4399267"
                        z3="-0.376288"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.9138706"
                        y3="-1.2484949"
                        z3="-0.3563603"/>
               </atomArray>
               <bondArray>
                  <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 a6" order="S"/>
                  <bond atomRefs2="a4 a7" 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 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" 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=1/2C3H6O2/c2*1-3(2)5-4/h2*1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,8,3,1,2;15,19,14,12,13/E:2*(1,2)/CRV:2*3.3,4.1/rA:22nO1OC3CHHHCHHHO1OC3CHHHCHHH/rB:s1;s2;s3;s4;s4;s4;s3;s8;s8;s8;;s12;s13;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-.437,-1.4723,.895;-.4026,-.0503,1.1014;-1.6902,-.0361,.7598;-2.5216,-.4488,1.7954;-2.1863,-.2043,2.8077;-1.7071,-1.4433,1.5446;-3.588,-.5872,1.6152;-2.0628,.2437,-.6231;-1.2488,.0028,-1.337;-2.2198,1.3343,-.671;-3.0134,-.2352,-.8845;.3264,.208,-2.4756;.9619,1.0021,-1.6076;1.7605,.4706,-.8107;2.3944,1.3717,.1632;2.0889,2.4081,-.0193;3.4881,1.2845,.1109;2.0765,1.067,1.1707;1.9922,-.9614,-.8737;1.9533,-1.2656,-1.9288;1.1216,-1.4399,-.3763;2.9139,-1.2485,-.3564;</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="-0.4370425"
                        y3="-1.4723051"
                        z3="0.895022"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.4026018"
                        y3="-0.0502605"
                        z3="1.1013734"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.6901799"
                        y3="-0.0360787"
                        z3="0.759778"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.5216423"
                        y3="-0.4487789"
                        z3="1.7954127"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-2.186312"
                        y3="-0.2043134"
                        z3="2.8077473"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.7071499"
                        y3="-1.4432506"
                        z3="1.5446071"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-3.5879964"
                        y3="-0.5871599"
                        z3="1.6151994"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.0627592"
                        y3="0.2436649"
                        z3="-0.6230859"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.2488045"
                        y3="0.0028149"
                        z3="-1.3369505"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.2197631"
                        y3="1.3343019"
                        z3="-0.6709751"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.0134042"
                        y3="-0.2352104"
                        z3="-0.8844764"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.3264308"
                        y3="0.2080465"
                        z3="-2.4755636"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.9619339"
                        y3="1.0020662"
                        z3="-1.6075592"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.7605327"
                        y3="0.4705505"
                        z3="-0.8107301"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.3943953"
                        y3="1.3717186"
                        z3="0.1631675"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.0888545"
                        y3="2.4080932"
                        z3="-0.019328"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.4880777"
                        y3="1.2844909"
                        z3="0.1108832"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.0765121"
                        y3="1.0670113"
                        z3="1.1706585"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.9921729"
                        y3="-0.9614075"
                        z3="-0.8737212"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.9533057"
                        y3="-1.2655723"
                        z3="-1.9288107"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.1215696"
                        y3="-1.4399267"
                        z3="-0.376288"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.9138706"
                        y3="-1.2484949"
                        z3="-0.3563603"/>
               </atomArray>
               <bondArray>
                  <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 a6" order="S"/>
                  <bond atomRefs2="a4 a7" 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 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" 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=1/2C3H6O2/c2*1-3(2)5-4/h2*1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,8,3,1,2;15,19,14,12,13/E:2*(1,2)/CRV:2*3.3,4.1/rA:22nO1OC3CHHHCHHHO1OC3CHHHCHHH/rB:s1;s2;s3;s4;s4;s4;s3;s8;s8;s8;;s12;s13;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-.437,-1.4723,.895;-.4026,-.0503,1.1014;-1.6902,-.0361,.7598;-2.5216,-.4488,1.7954;-2.1863,-.2043,2.8077;-1.7071,-1.4433,1.5446;-3.588,-.5872,1.6152;-2.0628,.2437,-.6231;-1.2488,.0028,-1.337;-2.2198,1.3343,-.671;-3.0134,-.2352,-.8845;.3264,.208,-2.4756;.9619,1.0021,-1.6076;1.7605,.4706,-.8107;2.3944,1.3717,.1632;2.0889,2.4081,-.0193;3.4881,1.2845,.1109;2.0765,1.067,1.1707;1.9922,-.9614,-.8737;1.9533,-1.2656,-1.9288;1.1216,-1.4399,-.3763;2.9139,-1.2485,-.3564;</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">-1406183.691743261</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
