<?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:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        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="gaussian.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">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-TEKLA2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">MNAEEM</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Gaussian input prepared by ASE</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AM64L-G16RevA.03</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Oct-2023</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">25-Dec-2016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AM64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">8</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">8</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">17</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">17</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">68</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d)</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">18</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">18</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(CH4O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(CH4O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">b3lyp/6-31g(d)</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.61848"
                        y3="-0.51516"
                        z3="0.36637"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-1.01289"
                        y3="-1.53133"
                        z3="0.22456"/>
                  <atom elementType="H"
                        id="a3"
                        x3="-0.4834"
                        y3="-0.30327"
                        z3="1.43237"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.60958"
                        y3="-0.5475"
                        z3="-0.30084"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.48174"
                        y3="0.46007"
                        z3="-0.12269"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.68072"
                        y3="0.2818"
                        z3="-1.05018"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.46063"
                        y3="0.49214"
                        z3="0.13484"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.20598"
                        y3="1.26745"
                        z3="-0.38996"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
               </bondArray>
               <formula concise="CH4O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">60.008900000000004</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi" inline="InChI=1/CH4O3/c2-1-4-3/h2-3H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,5,7,4/rA:8nCHHOOHOH/rB:s1;s1;s1;s1;s5;s4;s7;/rC:-.6185,-.5152,.3664;-1.0129,-1.5313,.2246;-.4834,-.3033,1.4324;.6096,-.5475,-.3008;-1.4817,.4601,-.1227;-1.6807,.2818,-1.0502;1.4606,.4921,.1348;1.206,1.2674,-.39;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-9091.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=input.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt freq b3lyp/6-31g(d)</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Gaussian input prepared by ASE</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="7">R1 R2 R3 R4 R5 R6 R7</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="7">1 1 1 1 4 5 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="7">2 3 4 5 7 6 8</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="7">1.0992 1.0952 1.398 1.3912 1.4124 0.9652 0.9702</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="7">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="9">A1 A2 A3 A4 A5 A6 A7 A8 A9</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="9">2 2 2 3 3 4 1 1 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="9">1 1 1 1 1 1 4 5 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="9">3 4 5 4 5 5 7 6 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="9">110.4062 103.4294 112.3364 111.1406 106.4435 113.174 111.4112 109.6485 105.2594</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="9">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="7">D1 D2 D3 D4 D5 D6 D7</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="7">2 3 5 2 3 4 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="7">1 1 1 1 1 1 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="7">4 4 4 5 5 5 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="7">7 7 7 6 6 6 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="7">-160.139 -41.6706 78.0424 -55.2547 -176.2052 61.425 -84.4437</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="7">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">68</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">68</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">128</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">68</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">133.9614955111</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">8</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 33</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="18">0.00677 0.01251 0.02256 0.09732 0.10463 0.12461 0.14766 0.16043 0.18733 0.22745 0.26724 0.33801 0.34448 0.39123 0.44783 0.46772 0.54351 0.55033</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.30203937e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="23">R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 D1 D2 D3 D4 D5 D6 D7</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="23">2.07621 2.06486 2.65919 2.65808 2.74490 1.83581 1.84733 1.94247 1.80422 1.97015 1.93330 1.85461 1.96135 1.86763 1.87859 1.75388 -2.95974 -0.87753 1.19393 -0.85626 -2.99005 1.17600 -1.20196</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="23">-0.00000 -0.00002 0.00002 0.00009 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00005 -0.00004 0.00004 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="23">-0.00000 0.00009 -0.00027 0.00013 -0.00060 0.00002 0.00006 -0.00017 0.00001 -0.00013 0.00019 0.00003 0.00008 0.00019 0.00009 0.00032 0.00020 0.00010 0.00031 0.00083 0.00110 0.00081 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="23">-0.00000 -0.00014 0.00023 0.00009 0.00052 0.00002 -0.00006 0.00021 0.00005 0.00020 -0.00031 -0.00012 -0.00003 -0.00032 -0.00031 -0.00013 0.00018 0.00030 -0.00008 0.00023 -0.00007 0.00041 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="23">-0.00000 -0.00005 -0.00004 0.00022 -0.00008 0.00004 0.00000 0.00004 0.00006 0.00007 -0.00013 -0.00010 0.00005 -0.00013 -0.00022 0.00019 0.00038 0.00040 0.00022 0.00106 0.00103 0.00122 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="23">2.07620 2.06481 2.65915 2.65829 2.74482 1.83585 1.84733 1.94251 1.80428 1.97022 1.93317 1.85452 1.96140 1.86750 1.87837 1.75407 -2.95937 -0.87713 1.19416 -0.85520 -2.98902 1.17722 -1.20187</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000089 0.000028 0.001479 0.000497</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.382573e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="7">R1 R2 R3 R4 R5 R6 R7</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="7">1 1 1 1 4 5 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="7">2 3 4 5 7 6 8</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="7">1.0987 1.0927 1.4072 1.4066 1.4525 0.9715 0.9776</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="7">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="9">A1 A2 A3 A4 A5 A6 A7 A8 A9</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="9">2 2 2 3 3 4 1 1 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="9">1 1 1 1 1 1 4 5 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="9">3 4 5 4 5 5 7 6 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="9">111.2951 103.3741 112.8813 110.7699 106.2614 112.3771 107.0072 107.635 100.4896</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="9">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="6">D1 D2 D3 D4 D5 D6</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="6">2 3 5 2 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="6">1 1 1 1 1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="6">4 4 4 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="6">7 7 7 6 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="6">-169.5809 -50.2788 68.4074 -49.0602 -171.3173 67.3797</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="6">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-0.618482"
                                 y3="-0.515162"
                                 z3="0.366365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-1.012893"
                                 y3="-1.531331"
                                 z3="0.224559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a3"
                                 x3="-0.483396"
                                 y3="-0.303273"
                                 z3="1.432367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.609583"
                                 y3="-0.547497"
                                 z3="-0.300845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.481736"
                                 y3="0.460073"
                                 z3="-0.12269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-1.68072"
                                 y3="0.281804"
                                 z3="-1.050176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.460625"
                                 y3="0.492141"
                                 z3="0.134842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.205979"
                                 y3="1.267447"
                                 z3="-0.389963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="CH4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">60.008900000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/CH4O3/c2-1-4-3/h2-3H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,5,7,4/rA:8nCHHOOHOH/rB:s1;s1;s1;s1;s5;s4;s7;/rC:-.6185,-.5152,.3664;-1.0129,-1.5313,.2246;-.4834,-.3033,1.4324;.6096,-.5475,-.3008;-1.4817,.4601,-.1227;-1.6807,.2818,-1.0502;1.4606,.4921,.1348;1.206,1.2674,-.39;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="36">0.000000 1.099213 0.000000 1.095219 1.802025 0.000000 1.397984 1.968859 2.063557 0.000000 1.391210 2.075111 1.999396 2.328207 0.000000 1.941673 2.314822 2.817609 2.548475 0.965196 0.000000 2.321842 3.196996 2.468901 1.412425 2.953784 3.364009 0.000000 2.660524 3.624112 2.939734 1.912499 2.819061 3.120962 0.970239 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">CH4O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="0.618273"
                                 y3="0.533914"
                                 z3="0.271558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="1.081571"
                                 y3="1.475611"
                                 z3="-0.05529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.456314"
                                 y3="0.543784"
                                 z3="1.354691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.596644"
                                 y3="0.51271"
                                 z3="-0.419733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.420151"
                                 y3="-0.570852"
                                 z3="0.003326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="1.641919"
                                 y3="-0.590554"
                                 z3="-0.935841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.520668"
                                 y3="-0.365513"
                                 z3="0.188418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.312156"
                                 y3="-1.243088"
                                 z3="-0.1690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="CH4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">60.008900000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/CH4O3/c2-1-4-3/h2-3H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,5,7,4/rA:8nCHHOOHOH/rB:s1;s1;s1;s1;s5;s4;s7;/rC:.6183,.5339,.2716;1.0816,1.4756,-.0553;.4563,.5438,1.3547;-.5966,.5127,-.4197;1.4202,-.5709,.0033;1.6419,-.5906,-.9358;-1.5207,-.3655,.1884;-1.3122,-1.2431,-.169;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">19.2101880 5.4759760 4.8199690</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="17">-19.20840 -19.20198 -19.16270 -10.28597 -1.14028 -1.04257 -0.90935 -0.67473 -0.57092 -0.51962 -0.48757 -0.43567 -0.42408 -0.35247 -0.31507 -0.28487 -0.28323</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="51">0.03854 0.06871 0.10338 0.13479 0.16714 0.21665 0.23290 0.52343 0.53371 0.62430 0.74838 0.78775 0.79090 0.82239 0.83527 0.86291 0.89051 0.92041 0.98027 1.00313 1.02396 1.04474 1.10448 1.20230 1.28099 1.40854 1.45958 1.47754 1.52470 1.64507 1.71175 1.79784 1.82136 1.96584 2.01082 2.02132 2.13959 2.15643 2.25598 2.38651 2.43331 2.46403 2.55477 2.63582 2.79602 2.84105 3.01273 3.56550 3.71870 3.84273 4.27712</array>
                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3621 -0.5652 -1.0999</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8397</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-25.5128 -20.9914 -21.7434</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.7827 -2.1007 2.3124</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.7636 1.7578 1.0058 3.7827 -2.1007 2.3124</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.9115 -5.1143 -2.0559 -3.6725 -2.3383 -6.6692 2.9905 -1.6908 -1.6944 0.8333</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-209.6710 -60.5853 -34.6901 3.1382 -8.6173 6.6458 1.0713 -3.4229 1.8303 -38.9295 -35.4853 -16.6321 4.0759 -1.6293 -1.6054</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-0.587286"
                                 y3="-0.522624"
                                 z3="0.372901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-1.051964"
                                 y3="-1.505098"
                                 z3="0.211907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a3"
                                 x3="-0.454562"
                                 y3="-0.316107"
                                 z3="1.437644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.65808"
                                 y3="-0.642093"
                                 z3="-0.271265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.356493"
                                 y3="0.536994"
                                 z3="-0.140944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-1.604174"
                                 y3="0.306298"
                                 z3="-1.051541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.443006"
                                 y3="0.52161"
                                 z3="0.102308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.952354"
                                 y3="1.225219"
                                 z3="-0.366551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="CH4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">60.008900000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/CH4O3/c2-1-4-3/h2-3H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,5,7,4/rA:8nCHHOOHOH/rB:s1;s1;s1;s1;s5;s4;s7;/rC:-.5873,-.5226,.3729;-1.052,-1.5051,.2119;-.4546,-.3161,1.4376;.6581,-.6421,-.2713;-1.3565,.537,-.1409;-1.6042,.3063,-1.0515;1.443,.5216,.1023;.9524,1.2252,-.3666;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="36">0.000000 1.098681 0.000000 1.092676 1.809149 0.000000 1.407181 1.975470 2.065093 0.000000 1.406594 2.094608 2.008283 2.337890 0.000000 1.936545 2.276486 2.811590 2.574115 0.971470 0.000000 2.299072 3.216276 2.466913 1.452540 2.810089 3.265430 0.000000 2.443816 3.436064 2.758662 1.892757 2.419778 2.801690 0.977564 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">CH4O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="0.610231"
                                 y3="0.555931"
                                 z3="0.287356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="1.112318"
                                 y3="1.47899"
                                 z3="-0.033535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.45916"
                                 y3="0.541951"
                                 z3="1.369449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.62327"
                                 y3="0.604639"
                                 z3="-0.388114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.345178"
                                 y3="-0.602605"
                                 z3="-0.02273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="1.610441"
                                 y3="-0.542043"
                                 z3="-0.955319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.454199"
                                 y3="-0.44889"
                                 z3="0.168219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.98498"
                                 y3="-1.239635"
                                 z3="-0.163727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="CH4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">60.008900000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/CH4O3/c2-1-4-3/h2-3H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,5,7,4/rA:8nCHHOOHOH/rB:s1;s1;s1;s1;s5;s4;s7;/rC:.6102,.5559,.2874;1.1123,1.479,-.0335;.4592,.542,1.3694;-.6233,.6046,-.3881;1.3452,-.6026,-.0227;1.6104,-.542,-.9553;-1.4542,-.4489,.1682;-.985,-1.2396,-.1637;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">17.1132473 5.9387252 4.9799285</array>
                  </module>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="8">1 2 3 4 5 6 7 8</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="8">6 1 1 8 8 1 8 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002981456 -0.000535010 0.005531716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001658085 -0.000903806 -0.000920212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000712325 0.000058560 -0.001324929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002118392 -0.018426863 -0.015175512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004733816 0.012151051 0.005497696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000225671 -0.004121025 -0.004566578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014351118 0.010823106 0.017083990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007113535 0.000953986 -0.006126171</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.018426863</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008069892</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-266.067353508</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT324.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-10-11T12:49:14.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">C H H O O H O H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">0.158961 0.142540 0.162620 -0.271214 -0.595157 0.394286 -0.402111 0.410075</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="17">-19.21131 -19.20177 -19.17278 -10.29095 -1.12890 -1.04234 -0.90935 -0.67489 -0.56224 -0.52081 -0.48431 -0.43617 -0.42438 -0.35383 -0.32810 -0.29928 -0.27786</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="51">0.02292 0.05985 0.10863 0.13063 0.16155 0.20164 0.21884 0.51653 0.53299 0.62926 0.75335 0.78314 0.79060 0.81030 0.83966 0.85952 0.88776 0.91649 0.98197 1.00170 1.01336 1.05066 1.10718 1.18414 1.31234 1.41560 1.46853 1.47492 1.48467 1.62729 1.70363 1.79003 1.82204 1.95109 1.98388 2.02001 2.10392 2.12730 2.26391 2.37688 2.40972 2.46923 2.52327 2.60327 2.76941 2.82652 3.02377 3.55370 3.70697 3.82508 4.27746</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">C H H O O H O H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">0.154777 0.147472 0.167190 -0.273299 -0.598772 0.396925 -0.404559 0.410266</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.0006 -0.2446 -1.0102</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2545</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-25.9492 -21.4148 -21.6544</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.0926 -2.2498 2.1022</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.9431 1.5913 1.3517 3.0926 -2.2498 2.1022</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">3.2715 -4.7061 -2.1254 -2.3871 -0.0024 -5.9085 3.1106 -1.5817 -1.4932 0.8319</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-194.2826 -67.7396 -33.9191 -0.5787 -9.0887 5.7211 0.5995 -3.6340 1.6881 -40.6469 -33.0661 -17.8565 3.1859 -1.6741 -1.6943</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="51">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="51">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="17">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="17">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-266.0673535</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.67E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.231E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.3980678,0.8285717,1.5694961,2.4578671,1.2634532,-1.427698</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C1H4O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7833208 -0.0029779 -0.4160949</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.58728595"
                        y3="-0.52262366"
                        z3="0.37290149">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000011000 -0.000060504 0.000041643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000012551 -0.000004332 -0.000003703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000004791 0.000006519 -0.000024030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000028050 -0.000037800 -0.000017139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000030046 0.000110437 -0.000005903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000017390 -0.000034376 -0.000008375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000026618 0.000014892 0.000002205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000017662 0.000005164 0.000015304</array>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a2"
                        x3="-1.05196427"
                        y3="-1.50509774"
                        z3="0.21190658"/>
                  <atom elementType="H"
                        id="a3"
                        x3="-0.45456239"
                        y3="-0.31610666"
                        z3="1.43764408"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.65807956"
                        y3="-0.64209266"
                        z3="-0.27126533"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.35649283"
                        y3="0.53699423"
                        z3="-0.14094423"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.60417413"
                        y3="0.30629753"
                        z3="-1.05154094"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.44300599"
                        y3="0.52161037"
                        z3="0.10230763"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.95235424"
                        y3="1.22521904"
                        z3="-0.36655055"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">60.008900000000004</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/CH4O3/c2-1-4-3/h2-3H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,5,7,4/rA:8nCHHOOHOH/rB:s1;s1;s1;s1;s5;s4;s7;/rC:-.5873,-.5226,.3729;-1.052,-1.5051,.2119;-.4546,-.3161,1.4376;.6581,-.6421,-.2713;-1.3565,.537,-.1409;-1.6042,.3063,-1.0515;1.443,.5216,.1023;.9524,1.2252,-.3666;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-TEKLA2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">MNAEEM</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Gaussian input prepared by ASE</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">AM64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">18</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(CH4O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RB3LYP/6-31G(d)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.587286"
                        y3="-0.522624"
                        z3="0.372901">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a2"
                        x3="-1.051964"
                        y3="-1.505098"
                        z3="0.211907">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a3"
                        x3="-0.454562"
                        y3="-0.316107"
                        z3="1.437644">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a4"
                        x3="0.65808"
                        y3="-0.642093"
                        z3="-0.271265">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.356493"
                        y3="0.536994"
                        z3="-0.140944">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.604174"
                        y3="0.306298"
                        z3="-1.051541">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a7"
                        x3="1.443006"
                        y3="0.52161"
                        z3="0.102308">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="0.952354"
                        y3="1.225219"
                        z3="-0.366551">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
               </bondArray>
               <formula concise="CH4O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">60.008900000000004</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/CH4O3/c2-1-4-3/h2-3H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,5,7,4/rA:8nCHHOOHOH/rB:s1;s1;s1;s1;s5;s4;s7;/rC:-.5873,-.5226,.3729;-1.052,-1.5051,.2119;-.4546,-.3161,1.4376;.6581,-.6421,-.2713;-1.3565,.537,-.1409;-1.6042,.3063,-1.0515;1.443,.5216,.1023;.9524,1.2252,-.3666;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Gaussian input prepared by ASE</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="7">R1 R2 R3 R4 R5 R6 R7</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="7">1 1 1 1 4 5 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="7">2 3 4 5 7 6 8</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="7">1.0987 1.0927 1.4072 1.4066 1.4525 0.9715 0.9776</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="7">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="9">A1 A2 A3 A4 A5 A6 A7 A8 A9</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="9">2 2 2 3 3 4 1 1 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="9">1 1 1 1 1 1 4 5 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="9">3 4 5 4 5 5 7 6 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="9">111.2951 103.3741 112.8813 110.7699 106.2614 112.3771 107.0072 107.635 100.4896</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="9">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="7">D1 D2 D3 D4 D5 D6 D7</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="7">2 3 5 2 3 4 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="7">1 1 1 1 1 1 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="7">4 4 4 5 5 5 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="7">7 7 7 6 6 6 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="7">-169.5809 -50.2788 68.4074 -49.0602 -171.3173 67.3797 -68.8675</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="7">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="18">0.00681 0.00731 0.02690 0.07786 0.10997 0.11423 0.14395 0.17645 0.18150 0.24618 0.28667 0.32279 0.33235 0.34466 0.39700 0.42734 0.47905 0.50051</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 69.49 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00078065 0.00000053</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000067 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="23">R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 D1 D2 D3 D4 D5 D6 D7</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="23">2.07621 2.06486 2.65919 2.65808 2.74490 1.83581 1.84733 1.94247 1.80422 1.97015 1.93330 1.85461 1.96135 1.86763 1.87859 1.75388 -2.95974 -0.87753 1.19393 -0.85626 -2.99005 1.17600 -1.20196</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="23">-0.00000 -0.00002 0.00002 0.00009 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00005 -0.00004 0.00004 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="23">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="23">-0.00003 -0.00008 0.00006 0.00028 0.00002 0.00003 -0.00003 0.00014 0.00003 0.00002 -0.00019 -0.00004 0.00005 -0.00019 -0.00016 0.00012 0.00046 0.00055 0.00039 0.00191 0.00175 0.00198 -0.00063</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="23">-0.00003 -0.00008 0.00006 0.00028 0.00002 0.00003 -0.00003 0.00014 0.00003 0.00002 -0.00019 -0.00004 0.00005 -0.00019 -0.00016 0.00012 0.00046 0.00055 0.00039 0.00191 0.00175 0.00198 -0.00063</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="23">2.07618 2.06478 2.65925 2.65836 2.74492 1.83584 1.84730 1.94261 1.80424 1.97017 1.93311 1.85457 1.96140 1.86744 1.87843 1.75400 -2.95929 -0.87698 1.19433 -0.85436 -2.98831 1.17798 -1.20260</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000089 0.000028 0.002581 0.000781</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.997270e-08</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">68</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">68</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">68</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">128</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">68</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">17</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">133.9634446350</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">8</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">8</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">8</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="36">0.000000 1.098681 0.000000 1.092676 1.809149 0.000000 1.407181 1.975470 2.065093 0.000000 1.406594 2.094608 2.008283 2.337890 0.000000 1.936545 2.276486 2.811590 2.574115 0.971470 0.000000 2.299072 3.216276 2.466913 1.452540 2.810089 3.265430 0.000000 2.443816 3.436064 2.758662 1.892757 2.419778 2.801690 0.977564 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">CH4O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="0.610231"
                                 y3="0.555931"
                                 z3="0.287356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="1.112318"
                                 y3="1.47899"
                                 z3="-0.033535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a3"
                                 x3="0.45916"
                                 y3="0.541951"
                                 z3="1.369449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.62327"
                                 y3="0.604639"
                                 z3="-0.388114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.345178"
                                 y3="-0.602605"
                                 z3="-0.02273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="1.610441"
                                 y3="-0.542043"
                                 z3="-0.955319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.454199"
                                 y3="-0.44889"
                                 z3="0.168219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.98498"
                                 y3="-1.239635"
                                 z3="-0.163727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                        </bondArray>
                        <formula concise="CH4O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">60.008900000000004</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/CH4O3/c2-1-4-3/h2-3H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,5,7,4/rA:8nCHHOOHOH/rB:s1;s1;s1;s1;s5;s4;s7;/rC:.6102,.5559,.2874;1.1123,1.479,-.0335;.4592,.542,1.3694;-.6233,.6046,-.3881;1.3452,-.6026,-.0227;1.6104,-.542,-.9553;-1.4542,-.4489,.1682;-.985,-1.2396,-.1637;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">17.1132473 5.9387252 4.9799285</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-266.067353508</scalar>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep R1 ints in memory in canonical form, NReq=13423312.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 0 Test12= 3.21D-15 3.70D-09 XBig12= 1.54D+01 1.52D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 24 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 1 Test12= 3.21D-15 3.70D-09 XBig12= 2.63D+00 3.14D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 2 Test12= 3.21D-15 3.70D-09 XBig12= 2.97D-02 4.00D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 3 Test12= 3.21D-15 3.70D-09 XBig12= 9.58D-05 2.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 4 Test12= 3.21D-15 3.70D-09 XBig12= 1.17D-07 6.48D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 3.21D-15 3.70D-09 XBig12= 8.58D-11 1.64D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.21D-15 3.70D-09 XBig12= 5.12D-14 3.32D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 137 with 27 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 23.90 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT188.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-10-11T12:49:45.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="17">-19.21131 -19.20177 -19.17278 -10.29095 -1.12890 -1.04234 -0.90935 -0.67489 -0.56224 -0.52081 -0.48431 -0.43617 -0.42438 -0.35383 -0.32810 -0.29928 -0.27786</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="51">0.02292 0.05985 0.10863 0.13063 0.16155 0.20164 0.21884 0.51653 0.53299 0.62926 0.75335 0.78314 0.79060 0.81030 0.83966 0.85952 0.88776 0.91649 0.98197 1.00170 1.01336 1.05066 1.10718 1.18414 1.31234 1.41560 1.46853 1.47492 1.48467 1.62729 1.70363 1.79003 1.82204 1.95109 1.98388 2.02001 2.10392 2.12730 2.26391 2.37688 2.40972 2.46923 2.52327 2.60327 2.76941 2.82652 3.02377 3.55370 3.70697 3.82508 4.27746</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="8">1 2 3 4 5 6 7 8</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="8">C H H O O H O H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="8">0.154777 0.147472 0.167190 -0.273299 -0.598773 0.396925 -0.404559 0.410266</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="4">1 4 5 7</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="4">C O O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="4">0.469440 -0.273299 -0.201847 0.005707</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">26.131 3.280 25.124 -2.172 0.390 20.451</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">34.882 4.335 35.620 -3.549 -1.876 27.969</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.4788 -2.5417 -0.0015 -0.0010 -0.0003 7.2038 164.6432 337.7735 402.5476</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="18">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="18">164.6427 337.7735 402.5476 458.4700 635.4129 889.0258 1036.2787 1050.3408 1089.2992 1287.1164 1393.4438 1422.4080 1440.9292 1513.4030 3048.6309 3140.4741 3653.6826 3725.9144</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="18">3.0760 1.2424 2.2682 1.3557 3.7474 6.9359 6.0493 2.1031 2.6555 1.2097 1.2268 1.1263 1.1877 1.0939 1.0622 1.1048 1.0680 1.0658</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="18">0.0491 0.0835 0.2166 0.1679 0.8915 3.2298 3.8275 1.3670 1.8565 1.1807 1.4034 1.3426 1.4529 1.4762 5.8167 6.4198 8.3998 8.7174</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="18">22.6606 77.6135 19.2174 153.1319 35.4585 20.4695 40.8510 136.5452 52.0665 24.2930 3.0670 66.0473 47.3179 4.7600 45.3691 26.5762 16.7598 20.1496</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="432">-0.01 -0.10 0.03 -0.12 0.02 0.20 -0.13 -0.24 0.01 0.02 -0.13 -0.06 0.22 0.08 -0.03 0.28 0.23 -0.01 -0.19 0.12 0.07 -0.71 -0.03 -0.31 -0.03 -0.02 0.06 -0.02 0.02 0.20 -0.09 -0.16 0.05 0.04 -0.04 -0.04 0.02 0.02 -0.05 -0.22 0.02 -0.12 -0.05 0.04 -0.02 0.44 -0.02 0.80 -0.10 -0.04 0.06 0.02 0.00 0.38 -0.38 -0.26 0.01 0.02 -0.00 -0.14 -0.11 -0.02 -0.05 0.58 0.42 0.18 0.15 0.04 0.11 0.03 0.03 -0.05 0.02 -0.02 -0.07 0.02 -0.06 -0.16 0.09 0.05 -0.06 -0.06 0.05 0.06 0.04 -0.04 0.00 0.82 0.22 0.25 -0.07 -0.01 -0.03 0.24 0.03 0.31 -0.14 -0.14 -0.09 -0.05 -0.09 0.22 -0.35 -0.41 -0.13 -0.19 0.20 -0.05 0.22 -0.06 0.08 -0.34 -0.49 -0.12 0.10 0.02 0.04 0.22 0.13 -0.05 -0.23 -0.09 -0.05 -0.54 -0.09 -0.49 0.12 0.15 0.01 -0.08 -0.28 0.24 0.01 0.01 -0.00 0.00 0.07 -0.00 0.27 0.32 -0.17 -0.00 0.07 0.06 -0.29 -0.12 -0.28 -0.41 0.06 -0.04 -0.16 -0.30 -0.25 0.38 0.10 0.14 -0.06 0.13 0.03 0.19 -0.47 0.07 -0.07 -0.09 0.05 0.01 -0.02 -0.01 0.19 -0.05 -0.10 0.09 0.19 0.44 -0.03 -0.58 -0.13 -0.08 -0.06 0.03 -0.10 0.13 0.04 0.20 -0.51 0.09 0.02 0.03 -0.03 -0.07 -0.06 0.08 -0.07 0.30 -0.02 -0.18 0.52 0.46 -0.15 -0.24 -0.04 0.02 -0.06 0.05 0.06 -0.17 -0.04 0.22 -0.46 -0.03 -0.01 0.01 -0.01 -0.06 -0.01 -0.05 -0.02 -0.03 0.09 -0.53 0.18 -0.13 0.66 -0.10 0.19 -0.01 0.03 -0.07 -0.01 0.01 -0.01 0.19 -0.34 0.03 0.00 -0.00 0.01 0.07 0.06 -0.04 -0.09 0.02 0.06 0.62 -0.40 0.01 0.09 0.15 0.10 -0.00 -0.03 -0.00 0.01 0.05 -0.05 0.25 -0.54 -0.00 -0.01 0.01 0.00 0.12 0.13 -0.10 0.03 -0.00 -0.02 -0.06 0.05 0.00 -0.04 -0.10 -0.04 0.01 -0.06 0.00 -0.00 -0.00 0.02 -0.08 0.13 -0.00 -0.05 0.01 0.03 0.62 0.62 -0.42 -0.07 0.03 -0.08 0.35 -0.07 0.28 0.70 -0.33 0.03 -0.00 -0.01 -0.01 0.00 -0.01 0.05 -0.17 0.39 0.01 0.00 0.00 -0.00 -0.04 -0.04 0.02 -0.00 -0.07 -0.04 -0.05 0.21 0.64 0.14 0.72 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.04 -0.01 0.00 0.00 -0.00 0.04 0.04 -0.02 -0.03 -0.06 -0.01 0.44 0.77 -0.28 -0.06 -0.01 0.36 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.03 0.03 -0.09 -0.16 -0.29 0.10 -0.14 -0.02 0.92 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 -0.05 -0.02 -0.48 0.80 0.35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 0.00 0.00 0.02 0.00 -0.06 -0.28 -0.05 0.96 -0.00 0.00 0.00 0.00 -0.00 -0.00</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="8">6 1 1 8 8 1 8 1</array>
                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="8">6 1 1 8 8 1 8 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="8">12.00000 1.00783 1.00783 15.99491 15.99491 1.00783 15.99491 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">64.01604</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">105.45872 303.89370 362.40303</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99912 0.04119 -0.0081 -0.04036 0.99563 0.08427 0.01153 -0.08387 0.99641</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.82131 0.28501 0.23900</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">17.11325 5.93873 4.97993</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">159640.4</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="18">236.88 485.98 579.18 659.64 914.22 1279.11 1490.97 1511.21 1567.26 1851.87 2004.85 2046.53 2073.18 2177.45 4386.30 4518.44 5256.83 5360.76</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.060804</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.065516</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.066461</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.033844</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-266.006550</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-266.001837</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-266.000893</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-266.033510</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">41.112</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">15.205</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">68.648</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">38.388</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">23.967</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">39.335</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">9.244</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">6.293</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.623</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.886</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.496</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.718</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.223</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.768</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.465</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.953</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.816</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.342</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.771</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.270985e-15</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-15.567055</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-35.844468</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.251616e+13</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">12.400738</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">28.553755</scalar>
                     </list>
                     <list cmlx:templateRef="vibbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.348911e-27</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-27.457285</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-63.222736</scalar>
                     </list>
                     <list cmlx:templateRef="vibbot">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.122613e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.088535</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.203860</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.550503e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.259240</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.596922</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.441943e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.354634</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.816574</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.371459e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.430089</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.990317</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.323972e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.510507</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">1.175487</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.182416e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.261062</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.601117</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.124368e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.094707</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.218072</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.116732e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.067189</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.154709</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.112288e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.050334</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.115898</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.201320e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.303887</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">16.817822</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.385783e+05</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">4.586344</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">10.560446</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.0006 -0.2446 -1.0102</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2545</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-25.9492 -21.4148 -21.6544</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.0926 -2.2498 2.1022</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.9431 1.5913 1.3517 3.0926 -2.2498 2.1022</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">3.2715 -4.7061 -2.1254 -2.3871 -0.0024 -5.9085 3.1106 -1.5817 -1.4932 0.8319</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-194.2826 -67.7396 -33.9191 -0.5787 -9.0887 5.7211 0.5995 -3.6340 1.6881 -40.6469 -33.0661 -17.8565 3.1859 -1.6741 -1.6943</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="51">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="17">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-266.0673535</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.987E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.231E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.0608038</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.0655164</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.3980687,0.8285723,1.5694964,2.4578684,1.2634534,-1.4276985</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C1H4O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7833214 -0.0029778 -0.4160948</array>
                  <array dataType="xsd:double"
                         dictRef="cc:dipolederiv"
                         size="72"
                         units="nonsi:unknown">1.1474073 -0.1928485 0.0417026 -0.3627664 0.7488788 -0.1584272 -0.0443583 -0.1751244 0.6565798 -0.060131 -0.0714117 -0.0140768 -0.0235518 -0.1440513 0.0092222 -0.0031179 -0.031383 0.0335537 0.0018652 -0.0034094 -0.032039 0.0515775 0.0353073 -0.0485206 0.0180777 0.010619 -0.1139998 -0.5823805 0.0804346 -0.0199188 0.1843781 -0.1864158 0.0790454 0.1408001 -0.0269057 -0.3465568 -0.8208618 0.127001 -0.054039 0.2950763 -0.6472483 0.2113121 -0.0903234 0.266096 -0.3964104 0.3588801 0.0260929 -0.0014004 0.0021285 0.2427964 -0.0794734 -0.0475131 -0.0443376 0.1425848 -0.3051699 -0.0335772 0.178288 -0.1985188 -0.2644291 -0.0419254 0.1425141 -0.0241462 -0.2325691 0.2603907 0.0677183 -0.0985167 0.0516765 0.2151619 0.0287668 -0.1160793 0.0251819 0.2568177</array>
                  <array dataType="xsd:double"
                         delimiter="|"
                         dictRef="cc:polarizability"
                         size="6"
                         units="nonsi:unknown">25.8309922|3.6544122|25.1176874|1.6650441|-1.0680087|20.7575879</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.58728595"
                        y3="-0.52262366"
                        z3="0.37290149">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000010968 -0.000060521 0.000041673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000012561 -0.000004319 -0.000003708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000004799 0.000006519 -0.000024042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000028031 -0.000037796 -0.000017136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000030031 0.000110422 -0.000005929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000017391 -0.000034366 -0.000008362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000026605 0.000014919 0.000002196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000017668 0.000005143 0.000015308</array>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a2"
                        x3="-1.05196427"
                        y3="-1.50509774"
                        z3="0.21190658"/>
                  <atom elementType="H"
                        id="a3"
                        x3="-0.45456239"
                        y3="-0.31610666"
                        z3="1.43764408"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.65807956"
                        y3="-0.64209266"
                        z3="-0.27126533"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.35649283"
                        y3="0.53699423"
                        z3="-0.14094423"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.60417413"
                        y3="0.30629753"
                        z3="-1.05154094"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.44300599"
                        y3="0.52161037"
                        z3="0.10230763"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.95235424"
                        y3="1.22521904"
                        z3="-0.36655055"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">60.008900000000004</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/CH4O3/c2-1-4-3/h2-3H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,5,7,4/rA:8nCHHOOHOH/rB:s1;s1;s1;s1;s5;s4;s7;/rC:-.5873,-.5226,.3729;-1.052,-1.5051,.2119;-.4546,-.3161,1.4376;.6581,-.6421,-.2713;-1.3565,.537,-.1409;-1.6042,.3063,-1.0515;1.443,.5216,.1023;.9524,1.2252,-.3666;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
