<?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="-0.7266942"
                        y3="3.3104808"
                        z3="-1.073496"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.3645023"
                        y3="2.2478817"
                        z3="-0.3784093"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.2540624"
                        y3="1.4582034"
                        z3="0.0039392"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.8094593"
                        y3="0.28047"
                        z3="0.750038"/>
                  <atom elementType="H"
                        id="a5"
                        x3="0.3019334"
                        y3="0.2650667"
                        z3="0.8450624"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.0704874"
                        y3="-0.6615063"
                        z3="0.2208522"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.2571408"
                        y3="0.2555202"
                        z3="1.7538646"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.6314482"
                        y3="1.7777334"
                        z3="-0.3440171"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.6739709"
                        y3="1.8861276"
                        z3="-1.4399395"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.8413609"
                        y3="2.7961839"
                        z3="0.019856"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.3446887"
                        y3="1.0361996"
                        z3="0.0286393"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-0.5799313"
                        y3="-2.3433426"
                        z3="-0.6862902"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.4303193"
                        y3="-1.7726138"
                        z3="-1.3349574"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.5590115"
                        y3="-1.8805563"
                        z3="-0.8303896"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.9866883"
                        y3="0.8435895"
                        z3="0.4259821"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.9100901"
                        y3="1.5994553"
                        z3="-0.383755"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.3499401"
                        y3="-1.393455"
                        z3="-1.4071536"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.0061613"
                        y3="1.4688499"
                        z3="1.346916"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.7527018"
                        y3="-2.6455961"
                        z3="0.3892205"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.3257882"
                        y3="-3.6482083"
                        z3="0.2266772"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.1273117"
                        y3="-2.2020696"
                        z3="1.1772476"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.8038005"
                        y3="-2.6784141"
                        z3="0.6901124"/>
               </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 a10" 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 a17" 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/C3H6O2.C2H4O2.CH2/c1-3(2)5-4;1-2-4-3;/h1-2H3;2H,1H3;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,8,3,1,2;19,14,12,13;15/E:(1,2);;/CRV:3.3,4.1;2.3,3.1;1.2/rA:22nO1OC3CHHHCHHHO1OC3C2HHHCHHH/rB:s1;s2;s3;s4;s4;s4;s3;s8;s8;s8;;s12;s13;;s15;s14;s15;s14;s19;s19;s19;/rC:-.7267,3.3105,-1.0735;-.3645,2.2479,-.3784;-1.2541,1.4582,.0039;-.8095,.2805,.75;.3019,.2651,.8451;-1.0705,-.6615,.2209;-1.2571,.2555,1.7539;-2.6314,1.7777,-.344;-2.674,1.8861,-1.4399;-2.8414,2.7962,.0199;-3.3447,1.0362,.0286;-.5799,-2.3433,-.6863;.4303,-1.7726,-1.335;1.559,-1.8806,-.8304;1.9867,.8436,.426;1.9101,1.5995,-.3838;2.3499,-1.3935,-1.4072;2.0062,1.4688,1.3469;1.7527,-2.6456,.3892;1.3258,-3.6482,.2267;1.1273,-2.2021,1.1772;2.8038,-2.6784,.6901;</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="-0.7266942"
                        y3="3.3104808"
                        z3="-1.073496"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.3645023"
                        y3="2.2478817"
                        z3="-0.3784093"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.2540624"
                        y3="1.4582034"
                        z3="0.0039392"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.8094593"
                        y3="0.28047"
                        z3="0.750038"/>
                  <atom elementType="H"
                        id="a5"
                        x3="0.3019334"
                        y3="0.2650667"
                        z3="0.8450624"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.0704874"
                        y3="-0.6615063"
                        z3="0.2208522"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.2571408"
                        y3="0.2555202"
                        z3="1.7538646"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.6314482"
                        y3="1.7777334"
                        z3="-0.3440171"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.6739709"
                        y3="1.8861276"
                        z3="-1.4399395"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.8413609"
                        y3="2.7961839"
                        z3="0.019856"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.3446887"
                        y3="1.0361996"
                        z3="0.0286393"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-0.5799313"
                        y3="-2.3433426"
                        z3="-0.6862902"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.4303193"
                        y3="-1.7726138"
                        z3="-1.3349574"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.5590115"
                        y3="-1.8805563"
                        z3="-0.8303896"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.9866883"
                        y3="0.8435895"
                        z3="0.4259821"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.9100901"
                        y3="1.5994553"
                        z3="-0.383755"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.3499401"
                        y3="-1.393455"
                        z3="-1.4071536"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.0061613"
                        y3="1.4688499"
                        z3="1.346916"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.7527018"
                        y3="-2.6455961"
                        z3="0.3892205"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.3257882"
                        y3="-3.6482083"
                        z3="0.2266772"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.1273117"
                        y3="-2.2020696"
                        z3="1.1772476"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.8038005"
                        y3="-2.6784141"
                        z3="0.6901124"/>
               </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 a10" 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 a17" 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/C3H6O2.C2H4O2.CH2/c1-3(2)5-4;1-2-4-3;/h1-2H3;2H,1H3;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,8,3,1,2;19,14,12,13;15/E:(1,2);;/CRV:3.3,4.1;2.3,3.1;1.2/rA:22nO1OC3CHHHCHHHO1OC3C2HHHCHHH/rB:s1;s2;s3;s4;s4;s4;s3;s8;s8;s8;;s12;s13;;s15;s14;s15;s14;s19;s19;s19;/rC:-.7267,3.3105,-1.0735;-.3645,2.2479,-.3784;-1.2541,1.4582,.0039;-.8095,.2805,.75;.3019,.2651,.8451;-1.0705,-.6615,.2209;-1.2571,.2555,1.7539;-2.6314,1.7777,-.344;-2.674,1.8861,-1.4399;-2.8414,2.7962,.0199;-3.3447,1.0362,.0286;-.5799,-2.3433,-.6863;.4303,-1.7726,-1.335;1.559,-1.8806,-.8304;1.9867,.8436,.426;1.9101,1.5995,-.3838;2.3499,-1.3935,-1.4072;2.0062,1.4688,1.3469;1.7527,-2.6456,.3892;1.3258,-3.6482,.2267;1.1273,-2.2021,1.1772;2.8038,-2.6784,.6901;</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">-1405880.3493149218</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
