<?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="-1.3595796"
                        y3="1.4869882"
                        z3="-1.8738578"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.1561551"
                        y3="1.4757839"
                        z3="-0.6213377"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.7616514"
                        y3="0.191956"
                        z3="-0.0886763"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.4496671"
                        y3="-0.9061044"
                        z3="-0.8514763"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.0762349"
                        y3="-0.9890476"
                        z3="-1.8768546"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.527255"
                        y3="-0.6980736"
                        z3="-0.8848246"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.2991799"
                        y3="-1.8625177"
                        z3="-0.3353152"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.2420077"
                        y3="0.2521732"
                        z3="1.3380751"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.3392943"
                        y3="0.232008"
                        z3="1.3518567"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.9153864"
                        y3="1.1794304"
                        z3="1.8241452"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.8762286"
                        y3="-0.6037216"
                        z3="1.9187249"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.0830633"
                        y3="-0.5635485"
                        z3="-2.3268797"/>
                  <atom elementType="O"
                        id="a13"
                        x3="1.1459836"
                        y3="0.4273867"
                        z3="-1.5391915"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.7746185"
                        y3="0.1442569"
                        z3="-0.172051"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.412423"
                        y3="1.281261"
                        z3="0.5825152"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.9364992"
                        y3="2.2354468"
                        z3="0.3223911"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.4755614"
                        y3="1.3364906"
                        z3="0.3153108"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.3369272"
                        y3="1.1255641"
                        z3="1.6654141"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.3421913"
                        y3="-1.1874394"
                        z3="0.2339499"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.4381028"
                        y3="-1.1512952"
                        z3="0.1725601"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.9895668"
                        y3="-1.9877583"
                        z3="-0.4246455"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.0677027"
                        y3="-1.4192398"
                        z3="1.2701671"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" 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 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" 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/C6H12O4/c1-5(2,9-7)6(3,4)10-8/h1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,8,15,19,3,14,1,12,2,13/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:7.1,8.1/rA:22nO1OCCHHHCHHHO1OCCHHHCHHH/rB:s1;s2;s3;s4;s4;s4;s3;s8;s8;s8;;s12;s3s13;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-1.3596,1.487,-1.8739;-1.1562,1.4758,-.6213;-.7617,.192,-.0887;-1.4497,-.9061,-.8515;-1.0762,-.989,-1.8769;-2.5273,-.6981,-.8848;-1.2992,-1.8625,-.3353;-1.242,.2522,1.3381;-2.3393,.232,1.3519;-.9154,1.1794,1.8241;-.8762,-.6037,1.9187;1.0831,-.5635,-2.3269;1.146,.4274,-1.5392;.7746,.1443,-.1721;1.4124,1.2813,.5825;.9365,2.2354,.3224;2.4756,1.3365,.3153;1.3369,1.1256,1.6654;1.3422,-1.1874,.2339;2.4381,-1.1513,.1726;.9896,-1.9878,-.4246;1.0677,-1.4192,1.2702;</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">3</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="-1.3595796"
                        y3="1.4869882"
                        z3="-1.8738578"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.1561551"
                        y3="1.4757839"
                        z3="-0.6213377"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.7616514"
                        y3="0.191956"
                        z3="-0.0886763"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.4496671"
                        y3="-0.9061044"
                        z3="-0.8514763"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.0762349"
                        y3="-0.9890476"
                        z3="-1.8768546"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.527255"
                        y3="-0.6980736"
                        z3="-0.8848246"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.2991799"
                        y3="-1.8625177"
                        z3="-0.3353152"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.2420077"
                        y3="0.2521732"
                        z3="1.3380751"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.3392943"
                        y3="0.232008"
                        z3="1.3518567"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.9153864"
                        y3="1.1794304"
                        z3="1.8241452"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.8762286"
                        y3="-0.6037216"
                        z3="1.9187249"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.0830633"
                        y3="-0.5635485"
                        z3="-2.3268797"/>
                  <atom elementType="O"
                        id="a13"
                        x3="1.1459836"
                        y3="0.4273867"
                        z3="-1.5391915"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.7746185"
                        y3="0.1442569"
                        z3="-0.172051"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.412423"
                        y3="1.281261"
                        z3="0.5825152"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.9364992"
                        y3="2.2354468"
                        z3="0.3223911"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.4755614"
                        y3="1.3364906"
                        z3="0.3153108"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.3369272"
                        y3="1.1255641"
                        z3="1.6654141"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.3421913"
                        y3="-1.1874394"
                        z3="0.2339499"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.4381028"
                        y3="-1.1512952"
                        z3="0.1725601"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.9895668"
                        y3="-1.9877583"
                        z3="-0.4246455"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.0677027"
                        y3="-1.4192398"
                        z3="1.2701671"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" 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 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" 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/C6H12O4/c1-5(2,9-7)6(3,4)10-8/h1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,8,15,19,3,14,1,12,2,13/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:7.1,8.1/rA:22nO1OCCHHHCHHHO1OCCHHHCHHH/rB:s1;s2;s3;s4;s4;s4;s3;s8;s8;s8;;s12;s3s13;s14;s15;s15;s15;s14;s19;s19;s19;/rC:-1.3596,1.487,-1.8739;-1.1562,1.4758,-.6213;-.7617,.192,-.0887;-1.4497,-.9061,-.8515;-1.0762,-.989,-1.8769;-2.5273,-.6981,-.8848;-1.2992,-1.8625,-.3353;-1.242,.2522,1.3381;-2.3393,.232,1.3519;-.9154,1.1794,1.8241;-.8762,-.6037,1.9187;1.0831,-.5635,-2.3269;1.146,.4274,-1.5392;.7746,.1443,-.1721;1.4124,1.2813,.5825;.9365,2.2354,.3224;2.4756,1.3365,.3153;1.3369,1.1256,1.6654;1.3422,-1.1874,.2339;2.4381,-1.1513,.1726;.9896,-1.9878,-.4246;1.0677,-1.4192,1.2702;</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">-1406406.6110739817</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
