<?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="-0.0736658"
                        y3="0.1181126"
                        z3="-1.0453298"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.4413356"
                        y3="0.2969338"
                        z3="-1.1061842"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.8811057"
                        y3="0.9802851"
                        z3="-0.005338"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.0353492"
                        y3="0.5973853"
                        z3="0.5123659"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-3.5500716"
                        y3="-0.2783372"
                        z3="0.1135783"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-3.5076316"
                        y3="1.1770549"
                        z3="1.3056226"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.0619706"
                        y3="2.1414893"
                        z3="0.4132301"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.8781259"
                        y3="2.7985752"
                        z3="-0.4481162"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.0835985"
                        y3="1.8224407"
                        z3="0.7925518"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.5783426"
                        y3="2.7064754"
                        z3="1.1968517"/>
                  <atom elementType="O"
                        id="a11"
                        x3="3.4243852"
                        y3="-2.4931865"
                        z3="-0.8341232"/>
                  <atom elementType="O"
                        id="a12"
                        x3="2.1526961"
                        y3="-2.2958598"
                        z3="-1.0495052"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.5982423"
                        y3="-1.3603903"
                        z3="-0.4373135"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.1470671"
                        y3="-1.207857"
                        z3="-0.6758784"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.1726843"
                        y3="-1.910534"
                        z3="-1.4612358"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.4015953"
                        y3="-1.4349633"
                        z3="0.2574655"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.3997371"
                        y3="-0.5459475"
                        z3="0.4620642"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.2104089"
                        y3="-0.083735"
                        z3="-0.1238726"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.9289734"
                        y3="-1.2326179"
                        z3="1.143395"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.8039668"
                        y3="0.2046762"
                        z3="0.9897718"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
               </bondArray>
               <formula concise="C6H10O4">
                  <atomArray count="6 10 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/C6H10O4/c1-5(2)10-8-4-6(3)9-7/h1,4H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,7,17,14,3,13,11,1,12,2/CRV:1.3,5.3,6.3,7.1/rA:20nOOC3C3HHCHHHO1OC3CHHCHHH/rB:s1;s2;s3;s4;s4;s3;s7;s7;s7;;s11;s12;s1s13;s14;s14;s13;s17;s17;s17;/rC:-.0737,.1181,-1.0453;-1.4413,.2969,-1.1062;-1.8811,.9803,-.0053;-3.0353,.5974,.5124;-3.5501,-.2783,.1136;-3.5076,1.1771,1.3056;-1.062,2.1415,.4132;-.8781,2.7986,-.4481;-.0836,1.8224,.7926;-1.5783,2.7065,1.1969;3.4244,-2.4932,-.8341;2.1527,-2.2959,-1.0495;1.5982,-1.3604,-.4373;.1471,-1.2079,-.6759;-.1727,-1.9105,-1.4612;-.4016,-1.435,.2575;2.3997,-.5459,.4621;3.2104,-.0837,-.1239;2.929,-1.2326,1.1434;1.804,.2047,.9898;</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="-0.0736658"
                        y3="0.1181126"
                        z3="-1.0453298"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.4413356"
                        y3="0.2969338"
                        z3="-1.1061842"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.8811057"
                        y3="0.9802851"
                        z3="-0.005338"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.0353492"
                        y3="0.5973853"
                        z3="0.5123659"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-3.5500716"
                        y3="-0.2783372"
                        z3="0.1135783"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-3.5076316"
                        y3="1.1770549"
                        z3="1.3056226"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.0619706"
                        y3="2.1414893"
                        z3="0.4132301"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.8781259"
                        y3="2.7985752"
                        z3="-0.4481162"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.0835985"
                        y3="1.8224407"
                        z3="0.7925518"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.5783426"
                        y3="2.7064754"
                        z3="1.1968517"/>
                  <atom elementType="O"
                        id="a11"
                        x3="3.4243852"
                        y3="-2.4931865"
                        z3="-0.8341232"/>
                  <atom elementType="O"
                        id="a12"
                        x3="2.1526961"
                        y3="-2.2958598"
                        z3="-1.0495052"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.5982423"
                        y3="-1.3603903"
                        z3="-0.4373135"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.1470671"
                        y3="-1.207857"
                        z3="-0.6758784"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.1726843"
                        y3="-1.910534"
                        z3="-1.4612358"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.4015953"
                        y3="-1.4349633"
                        z3="0.2574655"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.3997371"
                        y3="-0.5459475"
                        z3="0.4620642"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.2104089"
                        y3="-0.083735"
                        z3="-0.1238726"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.9289734"
                        y3="-1.2326179"
                        z3="1.143395"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.8039668"
                        y3="0.2046762"
                        z3="0.9897718"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
               </bondArray>
               <formula concise="C6H10O4">
                  <atomArray count="6 10 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/C6H10O4/c1-5(2)10-8-4-6(3)9-7/h1,4H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,7,17,14,3,13,11,1,12,2/CRV:1.3,5.3,6.3,7.1/rA:20nOOC3C3HHCHHHO1OC3CHHCHHH/rB:s1;s2;s3;s4;s4;s3;s7;s7;s7;;s11;s12;s1s13;s14;s14;s13;s17;s17;s17;/rC:-.0737,.1181,-1.0453;-1.4413,.2969,-1.1062;-1.8811,.9803,-.0053;-3.0353,.5974,.5124;-3.5501,-.2783,.1136;-3.5076,1.1771,1.3056;-1.062,2.1415,.4132;-.8781,2.7986,-.4481;-.0836,1.8224,.7926;-1.5783,2.7065,1.1969;3.4244,-2.4932,-.8341;2.1527,-2.2959,-1.0495;1.5982,-1.3604,-.4373;.1471,-1.2079,-.6759;-.1727,-1.9105,-1.4612;-.4016,-1.435,.2575;2.3997,-.5459,.4621;3.2104,-.0837,-.1239;2.929,-1.2326,1.1434;1.804,.2047,.9898;</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">-1403212.8567077487</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
