<?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="-0.5839861"
                        y3="2.2535691"
                        z3="-0.5097895"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.0357767"
                        y3="1.0641429"
                        z3="-0.7782564"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.0879334"
                        y3="0.1371989"
                        z3="0.360702"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.8540063"
                        y3="-1.0353011"
                        z3="-0.1434848"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-2.9296331"
                        y3="-0.8383753"
                        z3="-0.3290512"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.7907187"
                        y3="-1.834665"
                        z3="0.606916"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.4180288"
                        y3="-1.4522421"
                        z3="-1.0653773"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.6605672"
                        y3="0.8692194"
                        z3="1.5131492"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.645181"
                        y3="1.3346465"
                        z3="1.2965106"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.9932808"
                        y3="1.657011"
                        z3="1.888197"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.81175"
                        y3="0.1459127"
                        z3="2.3255782"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.0588011"
                        y3="1.8774308"
                        z3="-0.1938769"/>
                  <atom elementType="O"
                        id="a13"
                        x3="1.2656169"
                        y3="0.9929146"
                        z3="-1.1688583"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.6824794"
                        y3="-0.2540991"
                        z3="-0.6956324"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.637024"
                        y3="-1.2348313"
                        z3="-1.5771525"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.252314"
                        y3="-1.0702952"
                        z3="-2.5861593"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.2738853"
                        y3="0.7119901"
                        z3="-1.3870404"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.0096162"
                        y3="-2.2236095"
                        z3="-1.3128922"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.2040214"
                        y3="-0.2709009"
                        z3="0.6811455"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.3941553"
                        y3="0.0359308"
                        z3="1.3562309"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.0509771"
                        y3="0.4203002"
                        z3="0.7867675"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.529742"
                        y3="-1.2859476"
                        z3="0.9323743"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" 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 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" 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/C3H7O2.C3H5O2/c2*1-3(2)5-4/h5H,1-2H3;1H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,8,3,1,2;15,19,14,12,13/E:(1,2);/CRV:3.3,4.1,5.3;1.3,3.3,4.1/rA:22nO1O3C3CHHHCHHHO1OC3C3HHHCHHH/rB:s1;s2;s3;s4;s4;s4;s3;s8;s8;s8;;s12;s13;s14;s15;s2;s15;s14;s19;s19;s19;/rC:-.584,2.2536,-.5098;-1.0358,1.0641,-.7783;-1.0879,.1372,.3607;-1.854,-1.0353,-.1435;-2.9296,-.8384,-.3291;-1.7907,-1.8347,.6069;-1.418,-1.4522,-1.0654;-1.6606,.8692,1.5131;-2.6452,1.3346,1.2965;-.9933,1.657,1.8882;-1.8117,.1459,2.3256;1.0588,1.8774,-.1939;1.2656,.9929,-1.1689;1.6825,-.2541,-.6956;1.637,-1.2348,-1.5772;1.2523,-1.0703,-2.5862;-.2739,.712,-1.387;2.0096,-2.2236,-1.3129;2.204,-.2709,.6811;1.3942,.0359,1.3562;3.051,.4203,.7868;2.5297,-1.2859,.9324;</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="-0.5839861"
                        y3="2.2535691"
                        z3="-0.5097895"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.0357767"
                        y3="1.0641429"
                        z3="-0.7782564"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.0879334"
                        y3="0.1371989"
                        z3="0.360702"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.8540063"
                        y3="-1.0353011"
                        z3="-0.1434848"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-2.9296331"
                        y3="-0.8383753"
                        z3="-0.3290512"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.7907187"
                        y3="-1.834665"
                        z3="0.606916"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.4180288"
                        y3="-1.4522421"
                        z3="-1.0653773"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.6605672"
                        y3="0.8692194"
                        z3="1.5131492"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.645181"
                        y3="1.3346465"
                        z3="1.2965106"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.9932808"
                        y3="1.657011"
                        z3="1.888197"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.81175"
                        y3="0.1459127"
                        z3="2.3255782"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.0588011"
                        y3="1.8774308"
                        z3="-0.1938769"/>
                  <atom elementType="O"
                        id="a13"
                        x3="1.2656169"
                        y3="0.9929146"
                        z3="-1.1688583"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.6824794"
                        y3="-0.2540991"
                        z3="-0.6956324"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.637024"
                        y3="-1.2348313"
                        z3="-1.5771525"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.252314"
                        y3="-1.0702952"
                        z3="-2.5861593"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.2738853"
                        y3="0.7119901"
                        z3="-1.3870404"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.0096162"
                        y3="-2.2236095"
                        z3="-1.3128922"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.2040214"
                        y3="-0.2709009"
                        z3="0.6811455"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.3941553"
                        y3="0.0359308"
                        z3="1.3562309"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.0509771"
                        y3="0.4203002"
                        z3="0.7867675"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.529742"
                        y3="-1.2859476"
                        z3="0.9323743"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" 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 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" 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/C3H7O2.C3H5O2/c2*1-3(2)5-4/h5H,1-2H3;1H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,8,3,1,2;15,19,14,12,13/E:(1,2);/CRV:3.3,4.1,5.3;1.3,3.3,4.1/rA:22nO1O3C3CHHHCHHHO1OC3C3HHHCHHH/rB:s1;s2;s3;s4;s4;s4;s3;s8;s8;s8;;s12;s13;s14;s15;s2;s15;s14;s19;s19;s19;/rC:-.584,2.2536,-.5098;-1.0358,1.0641,-.7783;-1.0879,.1372,.3607;-1.854,-1.0353,-.1435;-2.9296,-.8384,-.3291;-1.7907,-1.8347,.6069;-1.418,-1.4522,-1.0654;-1.6606,.8692,1.5131;-2.6452,1.3346,1.2965;-.9933,1.657,1.8882;-1.8117,.1459,2.3256;1.0588,1.8774,-.1939;1.2656,.9929,-1.1689;1.6825,-.2541,-.6956;1.637,-1.2348,-1.5772;1.2523,-1.0703,-2.5862;-.2739,.712,-1.387;2.0096,-2.2236,-1.3129;2.204,-.2709,.6811;1.3942,.0359,1.3562;3.051,.4203,.7868;2.5297,-1.2859,.9324;</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">-1405901.6374337273</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
