<?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="-0.0795001"
                        y3="-1.6790248"
                        z3="-0.3418563"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.8141982"
                        y3="-0.5038012"
                        z3="-0.0555643"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.1717124"
                        y3="0.5557826"
                        z3="0.121326"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.1400742"
                        y3="1.6322723"
                        z3="0.4181966"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-2.1977952"
                        y3="1.3324709"
                        z3="0.3625875"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-0.941073"
                        y3="2.4745191"
                        z3="-0.2580657"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.9082283"
                        y3="2.008292"
                        z3="1.4251402"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.2912806"
                        y3="-1.4698694"
                        z3="-0.4008209"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.5808422"
                        y3="-0.7675586"
                        z3="-1.1970151"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.6715502"
                        y3="-2.4750235"
                        z3="-0.6245748"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.7089086"
                        y3="-1.1080593"
                        z3="0.5506467"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" 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"/>
               </bondArray>
               <formula concise="C3H6O2">
                  <atomArray count="3 6 2" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">68.0309</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/C3H6O2/c1-3-5-4-2/h1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,8,3,1,2/CRV:3.2/rA:11nOOC2CHHHCHHH/rB:s1;s2;s3;s4;s4;s4;s1;s8;s8;s8;/rC:-.0795,-1.679,-.3419;-.8142,-.5038,-.0556;-.1717,.5558,.1213;-1.1401,1.6323,.4182;-2.1978,1.3325,.3626;-.9411,2.4745,-.2581;-.9082,2.0083,1.4251;1.2913,-1.4699,-.4008;1.5808,-.7676,-1.197;1.6716,-2.475,-.6246;1.7089,-1.1081,.5506;</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="-0.0795001"
                        y3="-1.6790248"
                        z3="-0.3418563"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.8141982"
                        y3="-0.5038012"
                        z3="-0.0555643"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.1717124"
                        y3="0.5557826"
                        z3="0.121326"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.1400742"
                        y3="1.6322723"
                        z3="0.4181966"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-2.1977952"
                        y3="1.3324709"
                        z3="0.3625875"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-0.941073"
                        y3="2.4745191"
                        z3="-0.2580657"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.9082283"
                        y3="2.008292"
                        z3="1.4251402"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.2912806"
                        y3="-1.4698694"
                        z3="-0.4008209"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.5808422"
                        y3="-0.7675586"
                        z3="-1.1970151"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.6715502"
                        y3="-2.4750235"
                        z3="-0.6245748"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.7089086"
                        y3="-1.1080593"
                        z3="0.5506467"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" 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"/>
               </bondArray>
               <formula concise="C3H6O2">
                  <atomArray count="3 6 2" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">68.0309</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/C3H6O2/c1-3-5-4-2/h1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,8,3,1,2/CRV:3.2/rA:11nOOC2CHHHCHHH/rB:s1;s2;s3;s4;s4;s4;s1;s8;s8;s8;/rC:-.0795,-1.679,-.3419;-.8142,-.5038,-.0556;-.1717,.5558,.1213;-1.1401,1.6323,.4182;-2.1978,1.3325,.3626;-.9411,2.4745,-.2581;-.9082,2.0083,1.4251;1.2913,-1.4699,-.4008;1.5808,-.7676,-1.197;1.6716,-2.475,-.6246;1.7089,-1.1081,.5506;</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">-703039.1930089728</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
