<?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="0.6563917"
                        y3="2.7819901"
                        z3="-0.3274399"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.1557303"
                        y3="0.4138882"
                        z3="-0.0499921"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.9532817"
                        y3="0.4087105"
                        z3="1.0512256"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.3204627"
                        y3="0.4894378"
                        z3="0.1634785"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.2756584"
                        y3="-0.7760332"
                        z3="-0.2870312"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.8849093"
                        y3="1.4984372"
                        z3="-0.7879661"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.2943095"
                        y3="2.8949391"
                        z3="-0.2008199"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.4740465"
                        y3="1.3471997"
                        z3="-1.7986156"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.9740454"
                        y3="1.351495"
                        z3="-0.8501215"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.6866665"
                        y3="0.6644881"
                        z3="1.5856421"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.3445738"
                        y3="-0.1358984"
                        z3="1.9449324"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.2795217"
                        y3="0.628813"
                        z3="2.1242161"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.1553609"
                        y3="1.6436094"
                        z3="1.7351487"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.5101821"
                        y3="-1.8374749"
                        z3="0.718461"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.3303661"
                        y3="-1.4271825"
                        z3="1.3438146"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.3666787"
                        y3="-2.0210435"
                        z3="1.3502218"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.8235221"
                        y3="-2.774686"
                        z3="0.2446052"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.3028904"
                        y3="-1.191335"
                        z3="-1.7172536"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.2968997"
                        y3="-0.346884"
                        z3="-2.4131685"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.2085004"
                        y3="-1.7843667"
                        z3="-1.9015996"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.567727"
                        y3="-1.828104"
                        z3="-1.9277381"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" 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="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" 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/C6H12O3/c1-5(2)6(3,4-7)9(5)8/h7H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,10,6,5,4,1,3,2/E:(1,2)/CRV:8.1,9.3/rA:21nOO3O1CCCHHHCHHHCHHHCHHH/rB:;s2;s2;s2s4;s1s4;s1;s6;s6;s4;s10;s10;s10;s5;s14;s14;s14;s5;s18;s18;s18;/rC:.6564,2.782,-.3274;-1.1557,.4139,-.05;-1.9533,.4087,1.0512;.3205,.4894,.1635;-.2757,-.776,-.287;.8849,1.4984,-.788;-.2943,2.8949,-.2008;.474,1.3472,-1.7986;1.974,1.3515,-.8501;.6867,.6645,1.5856;1.3446,-.1359,1.9449;-.2795,.6288,2.1242;1.1554,1.6436,1.7351;-.5102,-1.8375,.7185;-1.3304,-1.4272,1.3438;.3667,-2.021,1.3502;-.8235,-2.7747,.2446;-.3029,-1.1913,-1.7173;-.2969,-.3469,-2.4132;-1.2085,-1.7844,-1.9016;.5677,-1.8281,-1.9277;</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="0.6563917"
                        y3="2.7819901"
                        z3="-0.3274399"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.1557303"
                        y3="0.4138882"
                        z3="-0.0499921"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.9532817"
                        y3="0.4087105"
                        z3="1.0512256"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.3204627"
                        y3="0.4894378"
                        z3="0.1634785"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.2756584"
                        y3="-0.7760332"
                        z3="-0.2870312"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.8849093"
                        y3="1.4984372"
                        z3="-0.7879661"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.2943095"
                        y3="2.8949391"
                        z3="-0.2008199"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.4740465"
                        y3="1.3471997"
                        z3="-1.7986156"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.9740454"
                        y3="1.351495"
                        z3="-0.8501215"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.6866665"
                        y3="0.6644881"
                        z3="1.5856421"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.3445738"
                        y3="-0.1358984"
                        z3="1.9449324"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.2795217"
                        y3="0.628813"
                        z3="2.1242161"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.1553609"
                        y3="1.6436094"
                        z3="1.7351487"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.5101821"
                        y3="-1.8374749"
                        z3="0.718461"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.3303661"
                        y3="-1.4271825"
                        z3="1.3438146"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.3666787"
                        y3="-2.0210435"
                        z3="1.3502218"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.8235221"
                        y3="-2.774686"
                        z3="0.2446052"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.3028904"
                        y3="-1.191335"
                        z3="-1.7172536"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.2968997"
                        y3="-0.346884"
                        z3="-2.4131685"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.2085004"
                        y3="-1.7843667"
                        z3="-1.9015996"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.567727"
                        y3="-1.828104"
                        z3="-1.9277381"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" 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="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a21" 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/C6H12O3/c1-5(2)6(3,4-7)9(5)8/h7H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,18,10,6,5,4,1,3,2/E:(1,2)/CRV:8.1,9.3/rA:21nOO3O1CCCHHHCHHHCHHHCHHH/rB:;s2;s2;s2s4;s1s4;s1;s6;s6;s4;s10;s10;s10;s5;s14;s14;s14;s5;s18;s18;s18;/rC:.6564,2.782,-.3274;-1.1557,.4139,-.05;-1.9533,.4087,1.0512;.3205,.4894,.1635;-.2757,-.776,-.287;.8849,1.4984,-.788;-.2943,2.8949,-.2008;.474,1.3472,-1.7986;1.974,1.3515,-.8501;.6867,.6645,1.5856;1.3446,-.1359,1.9449;-.2795,.6288,2.1242;1.1554,1.6436,1.7351;-.5102,-1.8375,.7185;-1.3304,-1.4272,1.3438;.3667,-2.021,1.3502;-.8235,-2.7747,.2446;-.3029,-1.1913,-1.7173;-.2969,-.3469,-2.4132;-1.2085,-1.7844,-1.9016;.5677,-1.8281,-1.9277;</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">-1209378.4252830592</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
