<?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="-2.7226353"
                        y3="-1.7791538"
                        z3="-0.8665546"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.698611"
                        y3="-1.5807386"
                        z3="0.5430754"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.6314437"
                        y3="-2.2676556"
                        z3="0.9871756"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.9458475"
                        y3="0.8020243"
                        z3="0.0896833"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.0105109"
                        y3="0.6124942"
                        z3="-0.8502905"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.2964701"
                        y3="0.1848893"
                        z3="-0.0347735"/>
                  <atom elementType="H"
                        id="a7"
                        x3="2.3153808"
                        y3="-0.6079201"
                        z3="-0.7918596"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.6267417"
                        y3="-0.2279005"
                        z3="0.9286951"/>
                  <atom elementType="H"
                        id="a9"
                        x3="3.0165112"
                        y3="0.961222"
                        z3="-0.3314108"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.7363552"
                        y3="1.8181028"
                        z3="1.1607915"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.326714"
                        y3="2.0558558"
                        z3="1.2892747"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.265225"
                        y3="2.742473"
                        z3="0.8868124"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.1460458"
                        y3="1.4676953"
                        z3="2.1183139"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.2827956"
                        y3="-0.6868961"
                        z3="0.4244655"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.1788046"
                        y3="-0.6731002"
                        z3="1.4141548"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.0425313"
                        y3="-1.5057489"
                        z3="-0.2129479"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.3320501"
                        y3="-0.3559623"
                        z3="0.4460078"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.8259077"
                        y3="0.5917183"
                        z3="-1.8419662"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.714965"
                        y3="1.3015874"
                        z3="-2.6653702"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.4057804"
                        y3="-2.7007798"
                        z3="-0.8631949"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.6395216"
                        y3="-0.1522064"
                        z3="-1.8300818"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
               </bondArray>
               <formula concise="C6H12O3">
                  <atomArray count="6 12 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">120.0624</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C5H8.CH3.HO3/c1-4-5(2)3;;1-3-2/h1H2,2-3H3;1H3;1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,6,10,5,4;14;1,3,2/E:(2,3);;/CRV:1.3,4.2,5.3;1.3;2.1/rA:21nOOO1C3C2CHHHCHHHC3HHHC3HHH/rB:s1;s2;;s4;s4;s6;s6;s6;s4;s10;s10;s10;;s14;s14;s14;s5;s18;s1;s18;/rC:-2.7226,-1.7792,-.8666;-2.6986,-1.5807,.5431;-1.6314,-2.2677,.9872;.9458,.802,.0897;.0105,.6125,-.8503;2.2965,.1849,-.0348;2.3154,-.6079,-.7919;2.6267,-.2279,.9287;3.0165,.9612,-.3314;.7364,1.8181,1.1608;-.3267,2.0559,1.2893;1.2652,2.7425,.8868;1.146,1.4677,2.1183;-.2828,-.6869,.4245;.1788,-.6731,1.4142;.0425,-1.5057,-.2129;-1.3321,-.356,.446;-.8259,.5917,-1.842;-.715,1.3016,-2.6654;-2.4058,-2.7008,-.8632;-1.6395,-.1522,-1.8301;</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="-2.7226353"
                        y3="-1.7791538"
                        z3="-0.8665546"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.698611"
                        y3="-1.5807386"
                        z3="0.5430754"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.6314437"
                        y3="-2.2676556"
                        z3="0.9871756"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.9458475"
                        y3="0.8020243"
                        z3="0.0896833"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.0105109"
                        y3="0.6124942"
                        z3="-0.8502905"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.2964701"
                        y3="0.1848893"
                        z3="-0.0347735"/>
                  <atom elementType="H"
                        id="a7"
                        x3="2.3153808"
                        y3="-0.6079201"
                        z3="-0.7918596"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.6267417"
                        y3="-0.2279005"
                        z3="0.9286951"/>
                  <atom elementType="H"
                        id="a9"
                        x3="3.0165112"
                        y3="0.961222"
                        z3="-0.3314108"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.7363552"
                        y3="1.8181028"
                        z3="1.1607915"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.326714"
                        y3="2.0558558"
                        z3="1.2892747"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.265225"
                        y3="2.742473"
                        z3="0.8868124"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.1460458"
                        y3="1.4676953"
                        z3="2.1183139"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.2827956"
                        y3="-0.6868961"
                        z3="0.4244655"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.1788046"
                        y3="-0.6731002"
                        z3="1.4141548"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.0425313"
                        y3="-1.5057489"
                        z3="-0.2129479"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.3320501"
                        y3="-0.3559623"
                        z3="0.4460078"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.8259077"
                        y3="0.5917183"
                        z3="-1.8419662"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.714965"
                        y3="1.3015874"
                        z3="-2.6653702"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.4057804"
                        y3="-2.7007798"
                        z3="-0.8631949"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.6395216"
                        y3="-0.1522064"
                        z3="-1.8300818"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
               </bondArray>
               <formula concise="C6H12O3">
                  <atomArray count="6 12 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">120.0624</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C5H8.CH3.HO3/c1-4-5(2)3;;1-3-2/h1H2,2-3H3;1H3;1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,6,10,5,4;14;1,3,2/E:(2,3);;/CRV:1.3,4.2,5.3;1.3;2.1/rA:21nOOO1C3C2CHHHCHHHC3HHHC3HHH/rB:s1;s2;;s4;s4;s6;s6;s6;s4;s10;s10;s10;;s14;s14;s14;s5;s18;s1;s18;/rC:-2.7226,-1.7792,-.8666;-2.6986,-1.5807,.5431;-1.6314,-2.2677,.9872;.9458,.802,.0897;.0105,.6125,-.8503;2.2965,.1849,-.0348;2.3154,-.6079,-.7919;2.6267,-.2279,.9287;3.0165,.9612,-.3314;.7364,1.8181,1.1608;-.3267,2.0559,1.2893;1.2652,2.7425,.8868;1.146,1.4677,2.1183;-.2828,-.6869,.4245;.1788,-.6731,1.4142;.0425,-1.5057,-.2129;-1.3321,-.356,.446;-.8259,.5917,-1.842;-.715,1.3016,-2.6654;-2.4058,-2.7008,-.8632;-1.6395,-.1522,-1.8301;</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">-1208921.8603584066</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
