<?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="-1.9990059"
                        y3="0.6798324"
                        z3="1.3510035"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.5060153"
                        y3="-0.1101535"
                        z3="-0.8153677"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.4509203"
                        y3="-0.7831968"
                        z3="-0.493306"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.7752439"
                        y3="-2.0575441"
                        z3="-1.2051209"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.4176844"
                        y3="-2.0061944"
                        z3="-2.240155"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.8487325"
                        y3="-2.2860859"
                        z3="-1.181732"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.2478966"
                        y3="-2.8802125"
                        z3="-0.6996948"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.3447513"
                        y3="-0.4338994"
                        z3="0.6598631"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-3.356631"
                        y3="-0.3125449"
                        z3="0.2293243"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.0873262"
                        y3="0.5453475"
                        z3="1.734131"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.4124744"
                        y3="-1.3591746"
                        z3="1.2758568"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.4769495"
                        y3="0.3590294"
                        z3="2.0172068"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.8246165"
                        y3="1.373848"
                        z3="1.2152257"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.6652196"
                        y3="1.1449406"
                        z3="0.3309242"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.9339493"
                        y3="2.2492545"
                        z3="-0.5978605"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.3866887"
                        y3="3.1466867"
                        z3="-0.2895468"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.582777"
                        y3="1.936774"
                        z3="-1.5925746"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.0108777"
                        y3="2.4523495"
                        z3="-0.6641863"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.3067169"
                        y3="-0.1626713"
                        z3="0.253948"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.581182"
                        y3="-0.8304005"
                        z3="-0.2350383"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.4442161"
                        y3="-0.5410864"
                        z3="1.2754926"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.2334886"
                        y3="-0.1248979"
                        z3="-0.3283927"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a8 a9" 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 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" 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/c1-3(2)5-4;1-3(5)2-4/h1-2H3;4H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,14,12,13;4,8,3,1,2/E:(1,2);/CRV:3.3,4.1;3.3,5.1/rA:22nOO1C3CHHHCHHHO1OC3CHHHCHHH/rB:;s2;s3;s4;s4;s4;s1s3;s8;s1;s8;;s12;s13;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-1.999,.6798,1.351;-.506,-.1102,-.8154;-1.4509,-.7832,-.4933;-1.7752,-2.0575,-1.2051;-1.4177,-2.0062,-2.2402;-2.8487,-2.2861,-1.1817;-1.2479,-2.8802,-.6997;-2.3448,-.4339,.6599;-3.3566,-.3125,.2293;-1.0873,.5453,1.7341;-2.4125,-1.3592,1.2759;.4769,.359,2.0172;.8246,1.3738,1.2152;1.6652,1.1449,.3309;1.9339,2.2493,-.5979;1.3867,3.1467,-.2895;1.5828,1.9368,-1.5926;3.0109,2.4523,-.6642;2.3067,-.1627,.2539;1.5812,-.8304,-.235;2.4442,-.5411,1.2755;3.2335,-.1249,-.3284;</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="-1.9990059"
                        y3="0.6798324"
                        z3="1.3510035"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.5060153"
                        y3="-0.1101535"
                        z3="-0.8153677"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.4509203"
                        y3="-0.7831968"
                        z3="-0.493306"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.7752439"
                        y3="-2.0575441"
                        z3="-1.2051209"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.4176844"
                        y3="-2.0061944"
                        z3="-2.240155"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.8487325"
                        y3="-2.2860859"
                        z3="-1.181732"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.2478966"
                        y3="-2.8802125"
                        z3="-0.6996948"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.3447513"
                        y3="-0.4338994"
                        z3="0.6598631"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-3.356631"
                        y3="-0.3125449"
                        z3="0.2293243"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.0873262"
                        y3="0.5453475"
                        z3="1.734131"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.4124744"
                        y3="-1.3591746"
                        z3="1.2758568"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.4769495"
                        y3="0.3590294"
                        z3="2.0172068"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.8246165"
                        y3="1.373848"
                        z3="1.2152257"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.6652196"
                        y3="1.1449406"
                        z3="0.3309242"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.9339493"
                        y3="2.2492545"
                        z3="-0.5978605"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.3866887"
                        y3="3.1466867"
                        z3="-0.2895468"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.582777"
                        y3="1.936774"
                        z3="-1.5925746"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.0108777"
                        y3="2.4523495"
                        z3="-0.6641863"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.3067169"
                        y3="-0.1626713"
                        z3="0.253948"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.581182"
                        y3="-0.8304005"
                        z3="-0.2350383"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.4442161"
                        y3="-0.5410864"
                        z3="1.2754926"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.2334886"
                        y3="-0.1248979"
                        z3="-0.3283927"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a8 a9" 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 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" 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/c1-3(2)5-4;1-3(5)2-4/h1-2H3;4H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,19,14,12,13;4,8,3,1,2/E:(1,2);/CRV:3.3,4.1;3.3,5.1/rA:22nOO1C3CHHHCHHHO1OC3CHHHCHHH/rB:;s2;s3;s4;s4;s4;s1s3;s8;s1;s8;;s12;s13;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-1.999,.6798,1.351;-.506,-.1102,-.8154;-1.4509,-.7832,-.4933;-1.7752,-2.0575,-1.2051;-1.4177,-2.0062,-2.2402;-2.8487,-2.2861,-1.1817;-1.2479,-2.8802,-.6997;-2.3448,-.4339,.6599;-3.3566,-.3125,.2293;-1.0873,.5453,1.7341;-2.4125,-1.3592,1.2759;.4769,.359,2.0172;.8246,1.3738,1.2152;1.6652,1.1449,.3309;1.9339,2.2493,-.5979;1.3867,3.1467,-.2895;1.5828,1.9368,-1.5926;3.0109,2.4523,-.6642;2.3067,-.1627,.2539;1.5812,-.8304,-.235;2.4442,-.5411,1.2755;3.2335,-.1249,-.3284;</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">-1406751.6007599456</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
