<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        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 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102887</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.8030"
                        y3="0.4586"
                        z3="0.7712"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.5813"
                        y3="-1.0158"
                        z3="-1.0535"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.3052"
                        y3="-0.2990"
                        z3="-0.9922"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.0471"
                        y3="-0.4189"
                        z3="0.6993"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.7247"
                        y3="0.2449"
                        z3="-0.8044"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.6706"
                        y3="2.6861"
                        z3="1.0120"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.0919"
                        y3="1.1337"
                        z3="-0.2591"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.6800"
                        y3="0.0666"
                        z3="-1.2556"/>
                  <atom elementType="C" id="a9" x3="1.6409" y3="0.7822" z3="0.0351"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.1475"
                        y3="-0.8288"
                        z3="0.2476"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.1751"
                        y3="0.7557"
                        z3="-0.2118"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.7752"
                        y3="1.5797"
                        z3="0.2292"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.3986"
                        y3="-0.6467"
                        z3="0.2714"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.4707"
                        y3="0.7794"
                        z3="-1.2279"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.6634"
                        y3="-0.9208"
                        z3="0.1311"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.6024"
                        y3="-1.8981"
                        z3="1.1868"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.5189"
                        y3="-2.0865"
                        z3="-0.2125"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.3444"
                        y3="-0.3723"
                        z3="1.4333"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.7153"
                        y3="1.9163"
                        z3="-0.7002"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.7406"
                        y3="0.4095"
                        z3="-2.2949"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.9259"
                        y3="1.6222"
                        z3="0.6800"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.0745"
                        y3="0.1188"
                        z3="-2.0074"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.6086"
                        y3="1.7781"
                        z3="-1.6519"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.0418"
                        y3="-0.1467"
                        z3="-0.5467"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.9742"
                        y3="-1.8880"
                        z3="-0.2776"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.1481"
                        y3="-0.7661"
                        z3="1.1008"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.8269"
                        y3="-2.9042"
                        z3="0.8173"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.5123"
                        y3="-1.8198"
                        z3="1.2684"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.0094"
                        y3="-1.7855"
                        z3="2.1971"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.8278"
                        y3="-2.2718"
                        z3="-1.0429"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.2649"
                        y3="-2.7957"
                        z3="0.5822"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.5286"
                        y3="-2.3003"
                        z3="-0.5781"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.2486"
                        y3="0.6669"
                        z3="1.7688"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.3889"
                        y3="-0.5220"
                        z3="1.1404"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.1154"
                        y3="-1.0116"
                        z3="2.2923"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.5677"
                        y3="3.0375"
                        z3="1.1462"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
               </bondArray>
               <formula concise="C 12 H 18 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.12479999999988</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=1S/C12H18O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6,9-10,13H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,14,9,12,11,7,8,13,10,6,5,3,4,1,2/E:(1,2)(3,4)/CRV:7.3,8.3/rA:36OOOOOOCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s3s7;s4;s1s2;s3s9;s6s7s11;s4s5;s5s9;s10;s10;s13;s13;s7;s8;s9;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28093.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">chk=000102887.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</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=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</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=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</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">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</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">000102887</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 9 9 9 10 10 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">7 10 8 10 8 11 9 13 13 14 12 36 8 12 19 20 11 14 21 15 16 12 17 18 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4223 1.4319 1.4229 1.4312 1.4468 1.3972 1.4314 1.4358 1.4348 1.4274 1.3594 0.9728 1.517 1.4734 1.0935 1.0961 1.4867 1.5112 1.0967 1.5232 1.524 1.3329 1.5237 1.5231 1.0959 1.0937 1.0963 1.095 1.0951 1.0951 1.096 1.095 1.0961 1.095 1.0949 1.0962 1.0951 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">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|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|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|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|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">7 8 8 9 13 12 1 1 1 8 8 12 2 2 2 3 3 7 4 4 4 11 11 14 1 1 1 2 2 15 3 3 9 6 6 7 4 4 4 5 5 17 5 5 5 9 9 22 10 10 10 24 24 25 10 10 10 27 27 28 13 13 13 30 30 31 13 13 13 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">10 10 11 13 14 36 8 12 19 12 19 19 3 7 20 7 20 20 11 14 21 14 21 21 2 15 16 15 16 16 9 12 12 7 11 11 5 17 18 17 18 18 9 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">106.3892 106.2785 103.7448 105.1866 104.8018 107.6077 106.1233 110.5111 110.2974 100.8345 113.1571 115.2464 112.5703 105.652 109.7321 108.4318 107.7115 112.8163 109.993 103.3228 107.2239 113.7379 111.5637 110.4986 110.7765 108.7674 108.6287 108.4391 109.0907 111.1448 116.4331 113.9783 129.5679 120.3957 129.7061 109.8982 109.8036 108.5954 109.1825 109.3374 108.596 111.314 103.5986 107.6331 110.2534 113.3949 113.0504 108.6791 110.375 111.3689 111.3614 107.1549 107.155 109.2475 111.3068 110.5803 111.3154 107.1383 109.2444 107.0773 110.5211 111.2973 111.3068 107.1018 107.1843 109.2549 110.487 111.3229 111.3085 107.1462 107.1638 109.2376</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">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|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|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|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|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|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|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|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="101">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">10 10 10 7 7 7 10 10 10 8 8 8 11 11 11 8 8 13 13 13 9 9 9 14 14 14 13 13 13 36 36 1 1 1 12 12 12 19 19 19 1 1 8 8 19 19 4 4 14 14 21 21 4 4 4 11 11 11 21 21 21 1 1 1 2 2 2 16 16 16 1 1 1 2 2 2 15 15 15 3 3 9 9 4 4 4 5 5 5 18 18 18 4 4 4 5 5 5 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">7 7 7 10 10 10 8 8 8 10 10 10 8 8 8 11 11 9 9 9 13 13 13 13 13 13 14 14 14 12 12 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">8 12 19 2 15 16 3 7 20 1 15 16 2 7 20 9 12 11 14 21 5 17 18 4 17 18 9 22 23 7 11 2 3 20 2 3 20 2 3 20 6 11 6 11 6 11 3 12 3 12 3 12 5 22 23 5 22 23 5 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 7 6 7 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">-16.0558 -124.5409 106.8578 4.3572 -114.7344 124.1619 98.816 -19.3511 -141.2438 10.0135 129.3029 -109.5141 -133.8536 -17.3346 105.0445 -170.1059 11.3893 150.0959 28.3349 -88.4202 -10.2082 -129.7121 108.7478 -13.5114 105.5377 -132.8274 30.4188 -89.949 151.6598 0.5886 -179.2911 22.3513 -98.5478 142.2363 137.6083 16.7092 -102.5067 -98.7385 140.3624 21.1465 -77.879 102.0226 170.1905 -9.9079 47.9874 -132.111 -59.3568 118.8708 55.9761 -125.7962 -178.2117 0.0159 -36.9986 79.3753 -156.3386 -156.2061 -39.8322 84.4538 77.42 -166.2061 -41.9201 60.4495 179.3432 -58.4396 -60.0951 58.7986 -178.9842 179.997 -61.1092 61.1079 -179.0047 -60.0376 58.8586 -58.1549 60.8122 179.7084 61.3651 -179.6678 -60.7716 179.3267 -0.563 1.0637 -178.826 59.3394 -59.5373 178.3253 -60.4557 -179.3323 58.5302 179.5646 60.688 -61.4495 -60.2608 -179.1872 58.6783 59.4437 -59.4828 178.3828 179.8612 60.9347 -61.1997</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">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|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|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|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|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|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|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|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|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|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|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|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">216</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9357 LenP2D= 30340.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 216 RedAO= T EigKep= 1.55D-03 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</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 19 out of a maximum of 216</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="102">0.00304 0.00354 0.00449 0.00455 0.00474 0.00569 0.00904 0.01056 0.01570 0.01687 0.01747 0.01797 0.02219 0.04377 0.04528 0.04688 0.04741 0.04985 0.05005 0.05401 0.05495 0.05525 0.05611 0.05758 0.05766 0.05776 0.05791 0.05848 0.05881 0.05977 0.06245 0.07713 0.08621 0.08892 0.09246 0.09329 0.09807 0.10989 0.11004 0.11107 0.11479 0.13902 0.14398 0.15625 0.15818 0.15938 0.15996 0.15997 0.16001 0.16003 0.16009 0.16026 0.16096 0.16206 0.16219 0.16282 0.16545 0.19681 0.19997 0.20867 0.22127 0.22781 0.23385 0.25189 0.26535 0.27840 0.29379 0.30011 0.30129 0.30939 0.31175 0.32072 0.33825 0.34042 0.34103 0.34120 0.34144 0.34182 0.34235 0.34235 0.34240 0.34241 0.34247 0.34263 0.34286 0.34315 0.34372 0.34403 0.34618 0.35256 0.35653 0.36187 0.36976 0.37878 0.38738 0.40119 0.41342 0.43380 0.45419 0.52822 0.53343 0.55824</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.08453002D-08.</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">0.00037994 0.00000016</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000017 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="211">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="211">2.81647 2.81850 2.70936 2.83986 2.84076 2.70172 2.83158 2.82847 2.79547 2.78016 2.64512 1.87346 2.95854 2.85081 2.08323 2.07532 2.82056 2.94902 2.08527 2.88056 2.89913 2.57265 2.90388 2.88216 2.08921 2.07959 2.08128 2.08435 2.08468 2.08589 2.08115 2.08657 2.08324 2.08642 2.08627 2.08138 2.08529 2.08432 1.88174 1.90813 1.87175 1.88794 1.85016 1.91162 1.83493 1.97348 1.84556 1.79801 2.00748 2.00127 1.98077 1.85174 1.88234 1.85127 1.84360 2.05878 1.92496 1.82230 1.86106 1.99969 1.89064 1.95971 1.80814 1.88185 1.95990 1.87450 1.93406 1.99411 2.04700 1.96494 2.27050 2.15095 2.19577 1.93646 1.81699 1.91924 1.88964 1.94835 1.88342 1.99665 1.82228 1.94209 1.86709 1.93840 1.96741 1.92338 1.91968 1.92049 1.91876 1.90450 1.90316 1.89696 1.90819 1.96031 1.91052 1.88940 1.89447 1.89978 1.93953 1.91373 1.91851 1.88048 1.91158 1.89921 1.91475 1.92121 1.92067 1.90414 1.90376 1.89907 0.29354 -1.65503 2.42464 -0.47339 -2.45675 1.61443 1.71502 -0.31088 -2.53218 0.49015 2.47880 -1.61526 -1.96813 0.05805 2.25649 3.03691 -0.06737 2.10440 -0.05210 -2.12965 0.41001 -1.67943 2.41084 -0.62728 1.44233 -2.63251 0.59352 -1.49881 2.68266 0.66352 -2.48109 0.01027 -2.10135 2.12135 2.08083 -0.03080 -2.09129 -2.01212 2.15944 0.09895 -1.18133 1.96288 3.13070 -0.00828 0.93645 -2.20253 -1.26540 1.83115 0.78433 -2.40230 2.98702 -0.19961 -0.32712 1.76770 -2.34731 -2.43452 -0.33971 1.82846 1.68225 -2.50612 -0.33795 0.96323 3.06184 -1.13264 -0.97538 1.12323 -3.07125 -3.12809 -1.02948 1.05923 -3.12985 -1.03217 1.08021 -1.11709 0.98059 3.09297 1.00311 3.10079 -1.07001 -3.09103 0.04786 0.09391 -3.05038 0.95463 -1.12240 3.07366 -1.05293 -3.12996 1.06610 3.08521 1.00818 -1.07895 -1.01107 -3.10658 1.08363 0.94566 -1.14985 3.04036 3.12545 1.02994 -1.06304</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="211">2.81629 2.81835 2.70943 2.84006 2.84067 2.70178 2.83170 2.82836 2.79562 2.78021 2.64509 1.87346 2.95857 2.85086 2.08323 2.07532 2.82052 2.94893 2.08527 2.88056 2.89912 2.57263 2.90385 2.88220 2.08920 2.07959 2.08127 2.08435 2.08468 2.08589 2.08114 2.08657 2.08324 2.08642 2.08626 2.08137 2.08529 2.08432 1.88181 1.90815 1.87175 1.88804 1.85016 1.91162 1.83498 1.97348 1.84559 1.79797 2.00747 2.00125 1.98079 1.85170 1.88233 1.85130 1.84359 2.05879 1.92487 1.82225 1.86105 1.99977 1.89069 1.95971 1.80812 1.88186 1.96000 1.87448 1.93399 1.99410 2.04697 1.96491 2.27056 2.15097 2.19573 1.93648 1.81700 1.91926 1.88974 1.94825 1.88337 1.99668 1.82228 1.94208 1.86707 1.93839 1.96737 1.92344 1.91968 1.92050 1.91875 1.90450 1.90316 1.89695 1.90815 1.96034 1.91052 1.88940 1.89446 1.89980 1.93953 1.91373 1.91850 1.88051 1.91158 1.89921 1.91475 1.92118 1.92072 1.90414 1.90376 1.89904 0.29385 -1.65469 2.42499 -0.47343 -2.45676 1.61435 1.71550 -0.31043 -2.53171 0.48987 2.47852 -1.61561 -1.96761 0.05855 2.25702 3.03642 -0.06773 2.10493 -0.05159 -2.12912 0.40955 -1.67978 2.41037 -0.62706 1.44253 -2.63239 0.59363 -1.49869 2.68273 0.66240 -2.48201 0.00984 -2.10181 2.12087 2.08039 -0.03126 -2.09176 -2.01262 2.15892 0.09842 -1.18088 1.96316 3.13113 -0.00802 0.93693 -2.20222 -1.26566 1.83073 0.78400 -2.40279 2.98680 -0.19999 -0.32751 1.76729 -2.34767 -2.43482 -0.34002 1.82821 1.68182 -2.50657 -0.33834 0.96355 3.06218 -1.13231 -0.97503 1.12360 -3.07089 -3.12763 -1.02900 1.05970 -3.12963 -1.03196 1.08046 -1.11687 0.98080 3.09322 1.00324 3.10091 -1.06985 -3.09115 0.04792 0.09394 -3.05017 0.95471 -1.12235 3.07372 -1.05282 -3.12987 1.06620 3.08545 1.00839 -1.07872 -1.01080 -3.10629 1.08394 0.94597 -1.14952 3.04070 3.12560 1.03011 -1.06285</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">0.000033 0.000006 0.001382 0.000380</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</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">-4.580329e-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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 9 9 9 10 10 11 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">7 10 8 10 8 11 9 13 13 14 12 36 8 12 19 20 11 14 21 15 16 12 17 18 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4904 1.4915 1.4337 1.5028 1.5033 1.4297 1.4984 1.4968 1.4793 1.4712 1.3997 0.9914 1.5656 1.5086 1.1024 1.0982 1.4926 1.5606 1.1035 1.5243 1.5342 1.3614 1.5367 1.5252 1.1056 1.1005 1.1014 1.103 1.1032 1.1038 1.1013 1.1042 1.1024 1.1041 1.104 1.1014 1.1035 1.103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-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 =    0.0|-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 =    0.0|-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 =    0.0|-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 =    0.0|-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 =    0.0|-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="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">7 8 8 9 13 12 1 1 1 8 8 12 2 2 2 3 3 7 4 4 4 11 11 14 1 1 1 2 2 15 3 3 9 6 6 7 4 4 4 5 5 17 5 5 5 9 9 22 10 10 10 24 24 25 10 10 10 27 27 28 13 13 13 30 30 31 13 13 13 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">10 10 11 13 14 36 8 12 19 12 19 19 3 7 20 7 20 20 11 14 21 14 21 21 2 15 16 15 16 16 9 12 12 7 11 11 5 17 18 17 18 18 9 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">107.8156 109.3281 107.2434 108.1711 106.0061 109.5278 105.134 113.0721 105.7427 103.0187 115.02 114.6644 113.4898 106.0969 107.8502 106.0701 105.6307 117.9593 110.2921 104.4101 106.6311 114.5736 108.3255 112.2831 103.5987 107.822 112.2943 107.4011 110.8135 114.2539 117.2847 112.5827 130.0898 123.2406 125.8081 110.9511 104.1059 109.9645 108.2682 111.6322 107.9122 114.3999 104.4087 111.2735 106.9761 111.0619 112.7245 110.2017 109.9895 110.0357 109.9368 109.1195 109.043 108.6876 109.3313 112.3175 109.4648 108.2549 108.5449 108.8496 111.1271 109.6489 109.9227 107.7438 109.5256 108.8167 109.7069 110.0774 110.0462 109.0992 109.0771 108.8086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-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 =    0.0|-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 =    0.0|-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 =    0.0|-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 =    0.0|-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 =    0.0|-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 =    0.0|-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 =    0.0|-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 =    0.0|-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 =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">10 10 10 7 7 7 10 10 10 8 8 8 11 11 11 8 8 13 13 13 9 9 9 14 14 14 13 13 13 36 36 1 1 1 12 12 12 19 19 19 1 1 8 8 19 19 4 4 14 14 21 21 4 4 4 11 11 11 21 21 21 1 1 1 2 2 2 16 16 16 1 1 1 2 2 2 15 15 15 3 3 9 9 4 4 4 5 5 5 18 18 18 4 4 4 5 5 5 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">7 7 7 10 10 10 8 8 8 10 10 10 8 8 8 11 11 9 9 9 13 13 13 13 13 13 14 14 14 12 12 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">8 12 19 2 15 16 3 7 20 1 15 16 2 7 20 9 12 11 14 21 5 17 18 4 17 18 9 22 23 7 11 2 3 20 2 3 20 2 3 20 6 11 6 11 6 11 3 12 3 12 3 12 5 22 23 5 22 23 5 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 7 6 7 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">16.8188 -94.8262 138.9219 -27.123 -140.7614 92.5002 98.2633 -17.8123 -145.0832 28.0834 142.0249 -92.5478 -112.7656 3.3258 129.2874 174.0021 -3.8601 120.5732 -2.9852 -122.0202 23.4917 -96.2241 138.1311 -35.9404 82.6396 -150.8318 34.006 -85.8757 153.7053 38.0167 -142.1557 0.5887 -120.3988 121.5441 119.2226 -1.7649 -119.822 -115.286 123.7266 5.6695 -67.6851 112.4646 179.3761 -0.4742 53.6547 -126.1956 -72.5022 104.9173 44.9386 -137.6419 171.1438 -11.4367 -18.7423 101.2815 -134.4912 -139.4879 -19.464 104.7633 96.3859 -143.5902 -19.3629 55.1888 175.4303 -64.8955 -55.8852 64.3564 -175.9694 -179.2262 -58.9847 60.6896 -179.3273 -59.139 61.8914 -64.0046 56.1837 177.2141 57.474 177.6623 -61.3073 -177.1032 2.7424 5.3806 -174.7738 54.6965 -64.3088 176.1075 -60.3282 -179.3335 61.0828 176.7696 57.7643 -61.8194 -57.93 -177.994 62.0873 54.1823 -65.8818 174.1995 179.0752 59.0112</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-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 =    0.0|-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 =    0.0|-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 =    0.0|-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 =    0.0|-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 =    0.0|-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 =    0.0|-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 =    0.0|-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 =    0.0|-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 =    0.0|-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 =    0.0|-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 =    0.0|-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 =    0.0|-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 =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </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="O"
                                 id="a1"
                                 x3="-2.8030"
                                 y3="0.4586"
                                 z3="0.7712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.5813"
                                 y3="-1.0158"
                                 z3="-1.0535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.3052"
                                 y3="-0.2990"
                                 z3="-0.9922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.0471"
                                 y3="-0.4189"
                                 z3="0.6993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.7247"
                                 y3="0.2449"
                                 z3="-0.8044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.6706"
                                 y3="2.6861"
                                 z3="1.0120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.0919"
                                 y3="1.1337"
                                 z3="-0.2591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.6800"
                                 y3="0.0666"
                                 z3="-1.2556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.6409" y3="0.7822" z3="0.0351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.1475"
                                 y3="-0.8288"
                                 z3="0.2476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.1751"
                                 y3="0.7557"
                                 z3="-0.2118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.7752"
                                 y3="1.5797"
                                 z3="0.2292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.3986"
                                 y3="-0.6467"
                                 z3="0.2714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.4707"
                                 y3="0.7794"
                                 z3="-1.2279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.6634"
                                 y3="-0.9208"
                                 z3="0.1311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.6024"
                                 y3="-1.8981"
                                 z3="1.1868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.5189"
                                 y3="-2.0865"
                                 z3="-0.2125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.3444"
                                 y3="-0.3723"
                                 z3="1.4333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.7153"
                                 y3="1.9163"
                                 z3="-0.7002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.7406"
                                 y3="0.4095"
                                 z3="-2.2949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.9259"
                                 y3="1.6222"
                                 z3="0.6800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.0745"
                                 y3="0.1188"
                                 z3="-2.0074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.6086"
                                 y3="1.7781"
                                 z3="-1.6519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.0418"
                                 y3="-0.1467"
                                 z3="-0.5467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.9742"
                                 y3="-1.8880"
                                 z3="-0.2776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.1481"
                                 y3="-0.7661"
                                 z3="1.1008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.8269"
                                 y3="-2.9042"
                                 z3="0.8173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.5123"
                                 y3="-1.8198"
                                 z3="1.2684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.0094"
                                 y3="-1.7855"
                                 z3="2.1971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.8278"
                                 y3="-2.2718"
                                 z3="-1.0429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.2649"
                                 y3="-2.7957"
                                 z3="0.5822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.5286"
                                 y3="-2.3003"
                                 z3="-0.5781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.2486"
                                 y3="0.6669"
                                 z3="1.7688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.3889"
                                 y3="-0.5220"
                                 z3="1.1404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.1154"
                                 y3="-1.0116"
                                 z3="2.2923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.5677"
                                 y3="3.0375"
                                 z3="1.1462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a36" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.12479999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6,9-10,13H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,14,9,12,11,7,8,13,10,6,5,3,4,1,2/E:(1,2)(3,4)/CRV:7.3,8.3/rA:36OOOOOOCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s3s7;s4;s1s2;s3s9;s6s7s11;s4s5;s5s9;s10;s10;s13;s13;s7;s8;s9;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.356382 0.000000 3.150007 2.387088 0.000000 4.929366 4.985046 2.899804 0.000000 6.718560 6.435608 4.070773 2.348635 0.000000 3.093036 4.649853 3.614022 4.138200 5.345786 0.000000 1.422301 2.343274 2.404654 4.523319 5.909328 2.458808 0.000000 2.350045 1.422946 1.446761 4.236581 5.426431 3.608695 1.517029 0.000000 4.516061 4.716442 2.451865 1.431363 2.309908 3.149953 3.760838 3.634057 0.000000 1.431865 1.431228 3.145864 5.230289 7.034676 4.367363 2.285266 2.283617 5.056605 0.000000 3.150180 3.382959 1.397177 2.390434 3.634797 2.437076 2.298785 2.237359 1.486685 3.709631 0.000000 2.379622 3.412321 2.289592 3.490096 4.806154 1.359352 1.473449 2.304944 2.551709 3.380683 1.332864 0.000000 6.319124 6.136025 3.928831 1.435808 1.434795 5.311726 5.796279 5.350954 2.277521 6.548676 3.548402 4.730671 0.000000 5.649002 5.364314 2.987327 2.308562 1.427431 4.303536 4.677758 4.211551 1.511206 6.027236 2.510538 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="216">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="216">1.13233 0.85931 0.94378 0.91248 1.27426 1.02982 1.14324 0.39250 0.19939 0.35260 1.13236 0.85928 0.94934 0.90509 1.17527 1.16621 1.09719 0.31364 0.35819 0.25503 1.13236 0.85924 0.95099 0.91167 1.03399 1.15888 1.24100 0.19359 0.35553 0.37633 1.13235 0.85930 0.94476 0.92457 1.04794 1.12673 1.26412 0.24529 0.28107 0.42898 1.13233 0.85935 0.94433 0.90647 1.09871 1.19293 1.15195 0.31663 0.33557 0.30867 1.13222 0.85953 0.94636 0.87960 1.13527 1.11399 1.23693 0.32021 0.33199 0.43701 1.17426 0.81393 0.74344 0.56555 0.90040 0.92096 0.81558 0.13266 0.17654 0.05991 1.17444 0.81388 0.75985 0.52619 0.73724 0.79484 0.99955 0.07449 0.08450 0.19064 1.17429 0.81393 0.74485 0.59148 0.90404 0.82597 0.88960 0.08814 0.07951 0.11510 1.17456 0.81383 0.77539 0.37207 0.91792 0.78924 0.76071 0.02177 -0.00252 0.02577 1.17426 0.81391 0.75940 0.31106 0.93095 0.81509 0.84660 -0.10911 0.05058 0.12201 1.17416 0.81398 0.75375 0.27066 0.92776 0.84286 0.85680 0.07303 0.07298 0.15347 1.17455 0.81384 0.77287 0.37360 0.76898 0.87837 0.82102 0.00735 -0.00410 0.02153 1.17431 0.81409 0.74876 0.59411 0.75135 0.95942 0.92607 0.07056 0.22628 0.11149 1.17420 0.81423 0.73002 0.67284 0.86384 0.93630 0.93633 0.12068 0.22737 0.22362 1.17419 0.81423 0.72910 0.67614 0.93476 0.89864 0.90663 0.22455 0.16068 0.17059 1.17420 0.81423 0.73008 0.67108 0.93535 0.87376 0.92738 0.22099 0.13794 0.22357 1.17421 0.81424 0.73070 0.66761 0.91011 0.93053 0.89525 0.18204 0.23490 0.16726 0.52051 0.22482 0.51904 0.22053 0.51950 0.20805 0.51839 0.24838 0.51841 0.24561 0.51326 0.26328 0.51109 0.26093 0.51107 0.26269 0.51117 0.26908 0.51046 0.23030 0.51164 0.27093 0.51271 0.25147 0.51181 0.26677 0.51189 0.27041 0.51347 0.25798 0.51170 0.26657 0.51152 0.26713 0.49124 0.12860</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.0130 2.1105 -0.6256</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7314</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.2185 -101.0333 -107.4788</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.7676 2.1426 -4.8930</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3583 2.5436 -3.9019 -6.7676 2.1426 -4.8930</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-53.0201 27.1681 -14.2939 -18.6476 -0.0434 19.6110 -3.3903 10.2780 2.7011 5.7655</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5153.0492 -1053.7068 -597.6280 -54.4117 69.7112 -49.7453 24.4759 -13.9488 2.7663 -955.0066 -969.4377 -279.9833 -13.5451 -30.1903 -9.7213</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="O"
                                 id="a1"
                                 x3="-3.102685"
                                 y3="0.60542"
                                 z3="0.255804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.247948"
                                 y3="-1.138648"
                                 z3="-1.07256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.108427"
                                 y3="0.034853"
                                 z3="-1.353395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.919429"
                                 y3="0.019579"
                                 z3="0.99598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.741371"
                                 y3="0.22927"
                                 z3="-0.468409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.924808"
                                 y3="2.873028"
                                 z3="0.826511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.149884"
                                 y3="1.22928"
                                 z3="-0.705596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.597089"
                                 y3="0.041219"
                                 z3="-1.562336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.600823"
                                 y3="1.158714"
                                 z3="0.076155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.826409"
                                 y3="-0.859941"
                                 z3="0.286145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.190354"
                                 y3="1.059165"
                                 z3="-0.401807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.910386"
                                 y3="1.774007"
                                 z3="-0.040209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.061846"
                                 y3="-0.748907"
                                 z3="0.40894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.676254"
                                 y3="1.060667"
                                 z3="-1.050418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.164471"
                                 y3="-1.585346"
                                 z3="0.369476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.832535"
                                 y3="-1.242068"
                                 z3="1.390601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.531253"
                                 y3="-1.951263"
                                 z3="-0.387396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.02193"
                                 y3="-1.114051"
                                 z3="1.536356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.73649"
                                 y3="1.975263"
                                 z3="-1.266561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.743049"
                                 y3="0.07924"
                                 z3="-2.650143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.701146"
                                 y3="2.082629"
                                 z3="0.671122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.256409"
                                 y3="0.595117"
                                 z3="-1.961054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.126227"
                                 y3="2.03482"
                                 z3="-1.294532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.815976"
                                 y3="-1.270118"
                                 z3="-0.460691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.00752"
                                 y3="-2.67558"
                                 z3="0.311618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.661014"
                                 y3="-1.349994"
                                 z3="1.326046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.654674"
                                 y3="-2.331057"
                                 z3="1.361326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.863659"
                                 y3="-0.731085"
                                 z3="1.276438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.259026"
                                 y3="-0.982243"
                                 z3="2.375372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.800499"
                                 y3="-1.632383"
                                 z3="-1.148716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.021149"
                                 y3="-2.652962"
                                 z3="0.295553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.369109"
                                 y3="-2.477144"
                                 z3="-0.877576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.365684"
                                 y3="-0.198292"
                                 z3="2.042658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.895782"
                                 y3="-1.651931"
                                 z3="1.13046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.514367"
                                 y3="-1.762702"
                                 z3="2.269964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.740782"
                                 y3="2.841045"
                                 z3="1.388674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a36" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.12479999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6,9-10,13H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,14,9,12,11,7,8,13,10,6,5,3,4,1,2/E:(1,2)(3,4)/CRV:7.3,8.3/rA:36OOOOOOCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s3s7;s4;s1s2;s3s9;s6s7s11;s4s5;s5s9;s10;s10;s13;s13;s7;s8;s9;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.353062 0.000000 3.446832 2.456323 0.000000 5.110059 4.794515 3.103546 0.000000 6.892538 6.173179 3.954990 2.346887 0.000000 3.195450 4.631491 3.670654 4.032440 5.517200 0.000000 1.490409 2.398200 2.452314 4.573625 5.980231 2.559311 0.000000 2.427092 1.433730 1.503267 4.348718 5.452632 3.765328 1.565591 0.000000 4.739345 4.627143 2.495639 1.498405 2.396323 3.143360 3.831960 3.762989 0.000000 1.491487 1.502789 3.297905 4.878565 6.700110 4.224114 2.409581 2.395871 4.870262 0.000000 3.388575 3.350463 1.429687 2.454435 3.647312 2.458140 2.365997 2.361777 1.492575 3.641031 0.000000 2.501878 3.367251 2.322122 3.487056 4.920204 1.399735 1.508583 2.406447 2.588107 3.273428 1.361389 0.000000 6.313406 5.526359 3.710895 1.496764 1.479299 5.402424 5.684852 5.120147 2.425769 5.890582 3.488825 4.727098 0.000000 5.942188 5.393073 2.983042 2.417518 1.471200 4.446927 4.841378 4.422985 1.560555 5.979501 2.569124 3.793859 2.356472 0.000000 2.437164 2.439686 4.695192 6.323142 8.154583 5.530045 3.624425 3.601258 6.391754 1.524325 5.152942 4.694908 7.274672 7.470810 0.000000 2.512819 2.500085 3.483187 3.978029 6.057160 4.251609 3.256119 3.228327 4.390839 1.534154 3.549715 3.463276 5.016157 5.620528 2.568747 0.000000 6.220257 4.895973 3.441762 2.484406 2.495130 6.057368 5.668346 4.732196 3.279107 5.509009 3.813488 5.083607 1.536666 3.087450 6.748294 4.765173 0.000000 7.440198 6.791054 5.170155 2.449007 2.429467 6.393035 6.972004 6.519963 3.627591 6.966158 4.812517 5.929096 1.525175 3.637532 8.282566 5.857679 2.573687 0.000000 2.080423 3.157966 3.267942 5.533658 6.756347 2.910176 1.102397 2.264121 4.613233 3.233785 3.186448 2.208868 6.621866 5.493724 4.170573 4.269527 6.628699 7.942069 0.000000 3.251154 2.055953 2.086986 5.168318 5.904349 4.534522 2.295511 1.098214 4.447408 3.267647 3.123029 3.221384 5.755938 4.801308 4.213340 4.252231 5.245247 7.223967 2.548750 0.000000 5.042958 5.386315 3.400972 2.099846 2.982614 2.746727 4.177797 4.475940 1.103480 5.413472 2.116872 2.724214 3.152433 2.226868 6.924629 4.904912 4.252272 4.043938 4.843424 5.187180 0.000000 5.799522 4.907605 2.505114 3.031311 2.137041 4.804117 4.625338 3.913467 2.213064 5.744749 2.629672 3.886904 2.841126 1.105561 7.170320 5.597169 3.005992 4.274365 5.226487 4.091043 3.073980 0.000000 6.576174 6.245152 3.803461 3.280854 2.078675 4.648903 5.369645 5.133798 2.230067 6.805296 3.219971 4.235044 3.264214 1.100473 8.308357 6.522059 4.131071 4.328002 5.863086 5.419577 2.428361 1.809303 0.000000 2.639389 2.643187 4.965973 7.010769 8.687716 5.827842 3.662651 3.646157 6.882059 2.164344 5.521989 4.969621 7.942796 7.868535 1.101365 3.511266 7.379099 9.062072 3.937789 4.007162 7.415847 7.466513 8.642713 0.000000 3.403939 2.715548 5.032061 6.546828 8.312154 6.368303 4.442236 4.086915 6.797850 2.166152 5.663871 5.432756 7.327857 7.777372 1.102992 2.819525 6.615800 8.271060 5.073116 4.635611 7.440340 7.422890 8.698157 1.795936 0.000000 2.719826 3.408939 5.461067 6.729554 8.735801 5.660626 4.133521 4.434620 6.860499 2.165022 5.685533 5.068850 7.800318 8.080493 1.103164 2.831273 7.417959 8.688695 4.634947 5.134911 7.258712 7.901849 8.886254 1.795222 1.792567 0.000000 3.455693 2.774457 3.918944 4.293388 6.246640 5.282162 4.146492 3.765475 4.942513 2.166370 4.243391 4.401115 5.065156 6.006433 2.799809 1.103806 4.552390 5.808234 5.159506 4.680729 5.587355 5.907391 6.997962 3.799890 2.599320 3.162563 0.000000 2.800211 2.756837 2.841313 2.896158 5.017278 3.632603 3.070157 3.031997 3.329519 2.202197 2.670664 2.830411 4.020256 4.599524 3.528130 1.101298 3.972732 4.907464 4.159166 4.104630 3.855077 4.687749 5.493570 4.350745 3.820445 3.847780 1.786846 0.000000 2.779390 3.451495 4.423038 4.512854 6.749786 4.363740 3.794089 4.122035 4.976799 2.168352 4.228419 3.905224 5.677409 6.345589 2.831620 1.104163 5.614148 6.338117 4.715771 5.162245 5.289694 6.456145 7.181351 3.829376 3.191192 2.646861 1.792436 1.793818 0.000000 5.569708 4.079153 2.542748 2.709768 2.774087 5.623837 4.898060 3.809938 3.054571 4.905483 3.224108 4.492347 2.190393 2.833572 6.155322 4.449653 1.102404 3.523214 5.797695 4.211967 4.137994 2.414437 3.902204 6.662008 6.078973 6.924979 4.327433 3.713683 5.414943 0.000000 6.072258 4.731814 3.805060 2.764674 3.442392 6.284676 5.785466 4.878730 3.841053 5.168543 4.197381 5.320215 2.172863 4.003978 6.277513 4.247427 1.104086 2.812644 6.818783 5.505564 4.761226 3.962025 5.071968 7.016441 6.028733 6.885561 3.840726 3.602480 5.043495 1.782184 0.000000 7.257471 5.777622 4.316225 3.441716 2.762368 7.068662 6.650297 5.610185 4.154023 6.507998 4.778737 6.089955 2.176313 3.609159 7.687996 5.807508 1.104007 2.848028 7.566610 5.984250 5.096282 3.442501 4.537693 8.284101 7.474505 8.402934 5.502038 5.060121 6.670255 1.802132 1.795589 0.000000 7.721097 7.370819 5.621851 2.669676 2.622601 6.237093 7.214118 6.971945 3.654184 7.432989 4.998999 6.005432 2.161529 3.742495 8.802670 6.319222 3.513291 1.101419 8.131184 7.708179 3.766095 4.594372 4.202366 9.576975 8.901910 9.128046 6.423209 5.311967 6.679226 4.338394 3.817673 3.835896 0.000000 8.356802 7.493305 5.835828 3.416242 2.725429 7.378815 7.830319 7.230165 4.457359 7.808480 5.642600 6.842449 2.167802 4.128040 9.092399 6.745807 2.825683 1.103487 8.783725 7.833516 4.935952 4.644671 4.754370 9.848644 8.999286 9.563565 6.589612 5.834418 7.293117 3.843931 3.156366 2.654037 1.796156 0.000000 7.310967 6.690753 5.429970 2.709869 3.393843 6.578741 7.063261 6.638346 4.124212 6.704921 5.113742 6.117487 2.167018 4.438331 7.912514 5.443685 2.839653 1.102972 8.096457 7.432404 4.542096 5.004326 5.222782 8.780304 7.826063 8.240035 5.278981 4.606348 5.826860 3.826448 2.630697 3.230872 1.795491 1.794170 0.000000 2.852401 4.706681 4.249498 4.638105 6.350127 0.991394 2.674157 4.070397 3.964752 4.011415 3.179654 1.967189 6.075596 5.350618 5.148395 4.084144 6.661150 6.990954 2.965010 4.892812 3.596796 5.678239 5.615814 5.456980 6.060635 5.108472 5.172891 3.679953 3.982422 6.244243 6.747677 7.715569 6.852312 8.018571 7.041857 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7561997 0.2697953 0.2409660</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 211 211 211 211 211 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9523 LenP2D= 30978.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 216 RedAO= T EigKep= 1.84D-03 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-917.840833837572</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.941291972535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100458134963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.178496055314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.237204082779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.194326152092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015830096778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.198532703523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004206551431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.198985803708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000453100185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.199076513224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090709516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.199079835895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003322672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.199248445794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000168609899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.199248731051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000285258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.199248719648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.199248807798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.199248814266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.199248814990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.199248814995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.199248814982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-918.199248815</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.157107209284e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.123651472895e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.803103855945e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=279904996.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161182 IEndB=      161182 NGot=   939524096 MDV=   664728149</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728149 LenY=   664681052</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.18539412e+00 8.30335839e-01 -2.46136839e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009226624 0.008414461 0.019234623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009121171 0.006112062 -0.025002529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010031030 -0.013271329 -0.008427897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012477989 -0.018012933 0.010467135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021224711 0.015333891 -0.003917435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017793498 0.018589347 0.015423796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010227202 0.017930246 -0.012708086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017086267 -0.006623155 -0.030454620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024695803 0.018518383 0.000247351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038119556 -0.047934126 0.037851213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040143996 0.001922095 0.013586909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010854644 0.008804056 -0.006019200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036784503 -0.041572493 0.022926302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006382692 0.010449931 -0.029199057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008013618 0.002197486 -0.005802879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008359910 -0.003440549 0.005816963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004194220 -0.007434174 -0.004956162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004915006 0.006633473 0.005257647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004841350 0.007665266 -0.004785523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000297656 -0.003351253 -0.006054201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004163887 0.011698846 0.000413630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011545709 -0.002164322 -0.003748594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003088869 0.005220264 -0.000764239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000962681 0.004870319 -0.004360582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000244668 -0.005715123 -0.000616185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000149043 -0.000955985 0.005522188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003519318 -0.003749053 -0.002563727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005944927 0.001965808 -0.001299890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004413514 0.000917546 0.004013499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004725908 0.000612699 -0.004005269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000430077 -0.002722588 0.005145127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006162344 0.000588457 0.000635214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001501140 0.006056440 0.000690648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004937948 -0.002247497 -0.002369518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001517446 -0.005244379 0.002130310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009669392 0.009937881 0.007693039</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047934126</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013620848</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-918.241760702715</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.241791455130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030752414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.241790929642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000525488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.241791698653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000769011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.241791731999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.241791745618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.241791746385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.241791746433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.241791746407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-918.241791746</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.140790376904e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.124255496963e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.804745935983e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=279904996.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161182 IEndB=      161182 NGot=   939524096 MDV=   664728149</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728149 LenY=   664681052</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="216">-18.801620 -18.798420 -18.792577 -18.787771 -18.765631 -18.763050 -10.022063 -10.019019 -9.997394 -9.983877 -9.966432 -9.965893 -9.965132 -9.948304 -9.896102 -9.890518 -9.881332 -9.877417 -1.016743 -0.978834 -0.976249 -0.965107 -0.917506 -0.888819 -0.747410 -0.738182 -0.707926 -0.674343 -0.637971 -0.637152 -0.622578 -0.590990 -0.573304 -0.538437 -0.527872 -0.512130 -0.494136 -0.469691 -0.465959 -0.442383 -0.433174 -0.424817 -0.414016 -0.411088 -0.400758 -0.387453 -0.375657 -0.371890 -0.362047 -0.357578 -0.352189 -0.347785 -0.343697 -0.341647 -0.333788 -0.331949 -0.327195 -0.319192 -0.310352 -0.302745 -0.295266 -0.292350 -0.280121 -0.272672 -0.251915 -0.231433 -0.213914 -0.208181 -0.187625 -0.046229 0.012576 0.040686 0.049882 0.053984 0.064205 0.084459 0.089695 0.094053 0.105600 0.108506 0.113270 0.114083 0.118559 0.124714 0.127474 0.128881 0.134675 0.137382 0.144829 0.154914 0.158841 0.164816 0.173762 0.175486 0.178821 0.184937 0.186815 0.190222 0.201160 0.201710 0.206570 0.209715 0.215916 0.217497 0.233516 0.237435 0.247418 0.249370 0.262422 0.272324 0.286606 0.291194 0.295422 0.302302 0.308988 0.313173 0.323207 0.331528 0.333653 0.343970 0.350613 0.360577 0.363033 0.369346 0.383727 0.384234 0.390330 0.393978 0.405654 0.410447 0.422744 0.439164 0.446803 0.456933 0.475274 0.489093 0.500483 0.506605 0.524009 0.535419 0.563075 0.578440 0.622617 0.636671 0.658210 0.681351 0.702550 0.733758 0.778354 0.783078 0.798617 0.807762 0.830153 0.843322 0.862261 0.867382 0.882251 0.884869 0.910591 0.924130 0.926705 0.945151 0.948392 0.958216 0.964475 0.996014 0.999947 1.013025 1.031234 1.049417 1.065675 1.080627 1.081107 1.091182 1.099340 1.108358 1.116595 1.120538 1.132955 1.144285 1.151407 1.181389 1.192565 1.223634 1.236656 1.249869 1.279169 1.292892 1.311781 1.331031 1.373666 1.420317 1.676960 1.712800 1.741024 1.772930 1.809974 1.883147 22.345601 22.426698 22.461443 22.506321 22.553856 22.576492 22.615215 22.620852 22.639582 22.642866 22.659725 22.718410 41.491538 41.522861 41.539596 41.545806 41.565045 41.585683</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="216">29.117494 29.115934 29.115968 29.117005 29.117113 29.117187 15.959777 15.962549 15.962466 15.957122 15.954471 15.958056 15.954262 15.957707 15.954898 15.954900 15.955001 15.955116 2.212598 2.428771 2.416527 2.503984 2.772483 2.762496 1.662085 1.711763 1.746926 1.699755 1.668194 1.423909 1.384108 1.711470 1.762611 1.796709 1.848051 1.683835 1.549800 1.633210 1.536451 1.317263 1.502894 1.418666 1.426195 1.445562 1.336450 1.328358 1.574488 1.371406 1.265887 1.319339 1.130283 1.684868 1.565284 1.343529 1.663325 1.386499 1.389354 1.760824 1.438929 1.866893 2.282709 2.070714 2.227370 2.379826 2.395366 2.314662 2.301234 2.307764 2.120814 2.026778 1.827131 2.244306 1.985060 2.183512 2.182949 2.128600 1.434119 2.058233 1.737562 1.652196 1.590094 1.765323 1.336697 1.258995 1.308228 1.529682 1.664925 1.473859 1.569656 1.598002 1.841268 1.348253 1.278999 1.660331 1.262962 1.344919 1.493362 1.245877 1.622394 1.229936 1.443760 1.373116 1.407163 1.657627 1.907873 1.793844 1.764194 1.928419 1.656162 1.584005 1.825740 1.772152 1.573295 1.659579 1.237585 1.929894 1.662113 1.556036 1.760532 1.966142 2.283590 1.873578 1.986402 2.031211 2.205246 2.205975 2.222634 2.248989 1.896600 2.280664 1.978829 2.074774 2.072661 2.635231 1.950304 1.669082 1.659142 1.845859 2.034239 2.184826 2.178537 1.993822 2.210459 2.269695 2.513749 2.423044 2.490279 2.543768 2.705457 2.603337 2.668386 2.680345 2.785261 2.814818 2.766073 2.878631 2.854076 2.944788 2.925486 2.878925 2.911578 2.868251 2.730369 2.968590 2.793371 2.957547 2.854815 2.899792 2.804005 2.885822 2.766657 2.804371 2.759015 2.820495 2.886133 2.797748 2.677590 2.946448 2.702145 2.719022 2.754256 2.809844 2.998954 2.909299 2.841063 3.051076 2.899207 2.925650 2.848929 2.973526 3.051162 3.302922 5.056871 5.346308 5.261086 5.321975 5.222928 5.368166 57.404472 57.404634 57.409786 57.408806 57.408760 57.389290 57.378448 57.381020 57.395017 57.393010 57.394350 57.398592 105.847590 105.840805 105.846820 105.845684 105.844947 105.840865</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.140790376904D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5472.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-30T11:19:05.000+02:00</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="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.239712 -0.211605 -0.213594 -0.255122 -0.246957 -0.393109 -0.303243 -0.155609 -0.226911 0.351268 0.285251 0.060552 0.371995 -0.376426 -0.699438 -0.689513 -0.708591 -0.706847 0.254673 0.260434 0.272445 0.233236 0.235985 0.223463 0.227982 0.226245 0.219749 0.259246 0.217426 0.235815 0.221422 0.217696 0.228551 0.221731 0.221354 0.380158</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="64">-18.76305 -10.02206 -10.01902 -9.99739 -9.98388 -9.96643 -9.96589 -9.96513 -9.94830 -9.89610 -9.89052 -9.88133 -9.87742 -1.01674 -0.97883 -0.97625 -0.96511 -0.91751 -0.88882 -0.74741 -0.73818 -0.70793 -0.67434 -0.63797 -0.63715 -0.62258 -0.59099 -0.57330 -0.53844 -0.52787 -0.51213 -0.49414 -0.46969 -0.46596 -0.44238 -0.43317 -0.42482 -0.41402 -0.41109 -0.40076 -0.38745 -0.37566 -0.37189 -0.36205 -0.35758 -0.35219 -0.34778 -0.34370 -0.34165 -0.33379 -0.33195 -0.32720 -0.31919 -0.31035 -0.30275 -0.29527 -0.29235 -0.28012 -0.27267 -0.25191 -0.23143 -0.21391 -0.20818 -0.18763</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="216">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="216">1.13247 0.85924 0.94977 0.93012 1.19651 0.98254 1.20935 0.38934 0.22671 0.40676 1.13245 0.85923 0.95292 0.91351 1.22660 1.11814 1.05808 0.37885 0.34128 0.24831 1.13244 0.85921 0.95027 0.93049 1.03069 1.17684 1.19154 0.24984 0.38651 0.37155 1.13248 0.85924 0.94969 0.93631 1.15227 1.07597 1.15559 0.36470 0.27570 0.38947 1.13244 0.85928 0.95023 0.92155 1.10366 1.10120 1.19352 0.35717 0.28701 0.35693 1.13229 0.85949 0.94710 0.89483 1.17379 1.14115 1.14279 0.36925 0.40493 0.35866 1.17442 0.81394 0.74146 0.59084 0.85489 0.89958 0.81172 0.13118 0.14295 0.09414 1.17458 0.81393 0.76244 0.54329 0.71606 0.78671 0.97376 0.08526 0.06501 0.19012 1.17441 0.81395 0.74165 0.61282 0.88271 0.83880 0.84515 0.04949 0.13047 0.12382 1.17475 0.81380 0.77778 0.42102 0.91046 0.72205 0.76337 0.04671 0.00924 0.02436 1.17441 0.81387 0.76666 0.34310 0.94529 0.79058 0.80259 -0.08884 0.05195 0.09260 1.17428 0.81409 0.75055 0.32452 0.92047 0.81278 0.84061 0.05418 0.08170 0.16166 1.17472 0.81384 0.77591 0.41298 0.76476 0.81084 0.82927 0.04596 -0.01441 0.03589 1.17440 0.81411 0.74560 0.62523 0.79321 0.89145 0.90684 0.10340 0.17592 0.13602 1.17421 0.81427 0.72856 0.68786 0.87065 0.91893 0.94015 0.13999 0.19326 0.22204 1.17420 0.81429 0.72658 0.68932 0.91379 0.93166 0.88528 0.17793 0.20903 0.14510 1.17421 0.81429 0.72740 0.68225 0.92874 0.88214 0.91604 0.20186 0.15642 0.20001 1.17421 0.81427 0.72878 0.68522 0.90036 0.93711 0.89030 0.17233 0.23086 0.16591 0.51269 0.22250 0.51594 0.22991 0.51369 0.22224 0.51360 0.25559 0.51513 0.25231 0.50753 0.25024 0.50697 0.26891 0.50706 0.27189 0.50719 0.27003 0.50719 0.21585 0.50733 0.27869 0.50789 0.23171 0.50787 0.27480 0.50793 0.27594 0.50766 0.24947 0.50761 0.27419 0.50773 0.27528 0.47749 0.14584</matrix>
                     </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="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.282802 -0.229367 -0.279370 -0.291409 -0.262992 -0.424275 -0.255125 -0.111155 -0.213264 0.336446 0.307780 0.065149 0.350231 -0.366183 -0.689917 -0.667181 -0.683371 -0.699351 0.264811 0.254155 0.264077 0.230802 0.232561 0.242231 0.224121 0.221049 0.222783 0.276962 0.213981 0.260400 0.217339 0.216132 0.242874 0.218205 0.216993 0.376679</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.01295982e+00 5.76304932e-02 2.33518043e-02</array>
                  </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">-2.5747 0.1465 0.0594</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5795</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.6998 -103.9076 -103.1298</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.1332 -0.8726 -5.1537</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.7874 1.0048 1.7826 -3.1332 -0.8726 -5.1537</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-43.1952 -14.6695 -0.7741 -0.7315 -12.0575 15.9167 -14.7006 8.5715 10.0809 0.8003</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4489.3314 -1282.7990 -670.5327 1.5414 -15.5924 3.0446 61.0865 -70.0512 67.1204 -831.6148 -800.1148 -308.8228 -8.7650 -53.6347 -15.7352</array>
                  </list>
               </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:double" dictRef="cc:hfenergy" units="nonsi:hartree">-918.2417917</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.509E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.4E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.0723285,0.7470113,1.3253173,-2.3294384,-0.6487769,-3.8316846</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H18O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0129598 0.0576305 0.0233518</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.1026852"
                        y3="0.60542046"
                        z3="0.25580373">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000024028 0.000004043 -0.000021256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000007065 -0.000025068 -0.000020015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000043705 -0.000003452 -0.000026648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000010458 -0.000011819 0.000008843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000009655 0.000012187 -0.000018965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000008406 -0.000009509 0.000011467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000037308 -0.000016690 0.000025665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000051237 0.000013897 -0.000005330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000016285 0.000021901 -0.000037972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000019680 0.000007328 0.000049280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000012955 0.000030314 0.000029368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000005120 -0.000006952 -0.000013060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000011874 -0.000032621 0.000021781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000008067 0.000007351 -0.000000363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002337 -0.000002570 -0.000002717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000003836 0.000001446 -0.000007231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008140 0.000012403 -0.000000145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003623 0.000011235 0.000000231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000677 -0.000003061 -0.000002752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006663 -0.000004636 0.000000976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000498 0.000001183 -0.000000086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002384 -0.000001141 0.000001650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004261 0.000001946 0.000002934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002105 -0.000005474 0.000003355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001510 -0.000002959 0.000004992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000498 -0.000003285 0.000003280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002038 -0.000000673 0.000001748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001820 -0.000002949 0.000003038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000940 -0.000002550 0.000002634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000004637 -0.000004855 -0.000003687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000003316 0.000001904 -0.000000125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000215 0.000004003 0.000000018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000331 0.000002304 -0.000002722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001664 0.000001971 -0.000001476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000004884 0.000002115 0.000000211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000006228 0.000002733 -0.000006922</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.24794751"
                        y3="-1.13864791"
                        z3="-1.07255992"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.10842731"
                        y3="0.03485349"
                        z3="-1.35339524"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.91942886"
                        y3="0.01957872"
                        z3="0.99598"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.74137099"
                        y3="0.22927034"
                        z3="-0.4684085"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.92480783"
                        y3="2.87302807"
                        z3="0.82651094"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.14988413"
                        y3="1.22927997"
                        z3="-0.70559594"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.59708913"
                        y3="0.04121874"
                        z3="-1.56233559"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.60082266"
                        y3="1.15871449"
                        z3="0.07615463"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.8264091"
                        y3="-0.8599411"
                        z3="0.28614504"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.19035368"
                        y3="1.05916478"
                        z3="-0.40180708"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.91038633"
                        y3="1.77400678"
                        z3="-0.04020854"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.06184617"
                        y3="-0.74890668"
                        z3="0.40893974"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.6762541"
                        y3="1.06066677"
                        z3="-1.0504178"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.16447111"
                        y3="-1.58534596"
                        z3="0.36947613"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.83253518"
                        y3="-1.24206799"
                        z3="1.39060087"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.53125282"
                        y3="-1.95126314"
                        z3="-0.38739595"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.02193035"
                        y3="-1.11405108"
                        z3="1.5363563"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.73649003"
                        y3="1.97526277"
                        z3="-1.26656121"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.74304858"
                        y3="0.07924002"
                        z3="-2.6501427"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.70114606"
                        y3="2.08262859"
                        z3="0.67112176"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.25640901"
                        y3="0.59511708"
                        z3="-1.96105366"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.12622714"
                        y3="2.03481962"
                        z3="-1.29453157"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.81597625"
                        y3="-1.27011779"
                        z3="-0.46069071"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.0075202"
                        y3="-2.6755797"
                        z3="0.31161762"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.66101406"
                        y3="-1.34999395"
                        z3="1.32604591"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.65467449"
                        y3="-2.33105696"
                        z3="1.3613257"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.86365906"
                        y3="-0.73108546"
                        z3="1.27643781"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.25902554"
                        y3="-0.98224337"
                        z3="2.37537193"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.80049857"
                        y3="-1.63238317"
                        z3="-1.14871595"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.0211491"
                        y3="-2.65296229"
                        z3="0.29555253"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.36910949"
                        y3="-2.477144"
                        z3="-0.87757575"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.36568401"
                        y3="-0.19829189"
                        z3="2.04265847"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.89578211"
                        y3="-1.65193106"
                        z3="1.13045955"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.51436748"
                        y3="-1.7627021"
                        z3="2.26996377"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.74078155"
                        y3="2.8410449"
                        z3="1.38867368"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.12479999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6,9-10,13H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,14,9,12,11,7,8,13,10,6,5,3,4,1,2/E:(1,2)(3,4)/CRV:7.3,8.3/rA:36OOOOOOCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s3s7;s4;s1s2;s3s9;s6s7s11;s4s5;s5s9;s10;s10;s13;s13;s7;s8;s9;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102887</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H18O6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.10269"
                        y3="0.60542"
                        z3="0.2558"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.24795"
                        y3="-1.13865"
                        z3="-1.07256"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.10843"
                        y3="0.03485"
                        z3="-1.3534"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.91943"
                        y3="0.01958"
                        z3="0.99598"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.74137"
                        y3="0.22927"
                        z3="-0.46841"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.92481"
                        y3="2.87303"
                        z3="0.82651"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.14988"
                        y3="1.22928"
                        z3="-0.7056"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.59709"
                        y3="0.04122"
                        z3="-1.56234"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.60082"
                        y3="1.15871"
                        z3="0.07616"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.82641"
                        y3="-0.85994"
                        z3="0.28615"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.19035"
                        y3="1.05917"
                        z3="-0.40181"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.91039"
                        y3="1.77401"
                        z3="-0.04021"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.06185"
                        y3="-0.74891"
                        z3="0.40894"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.67625"
                        y3="1.06067"
                        z3="-1.05042"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.16447"
                        y3="-1.58535"
                        z3="0.36948"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.83254"
                        y3="-1.24207"
                        z3="1.3906"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.53125"
                        y3="-1.95126"
                        z3="-0.3874"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.02193"
                        y3="-1.11405"
                        z3="1.53636"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.73649"
                        y3="1.97526"
                        z3="-1.26656"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.74305"
                        y3="0.07924"
                        z3="-2.65014"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.70115"
                        y3="2.08263"
                        z3="0.67112"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.25641"
                        y3="0.59512"
                        z3="-1.96105"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.12623"
                        y3="2.03482"
                        z3="-1.29453"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.81598"
                        y3="-1.27012"
                        z3="-0.46069"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.00752"
                        y3="-2.67558"
                        z3="0.31162"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.66101"
                        y3="-1.34999"
                        z3="1.32605"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.65467"
                        y3="-2.33106"
                        z3="1.36133"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.86366"
                        y3="-0.73109"
                        z3="1.27644"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.25903"
                        y3="-0.98224"
                        z3="2.37537"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.8005"
                        y3="-1.63238"
                        z3="-1.14872"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.02115"
                        y3="-2.65296"
                        z3="0.29555"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.36911"
                        y3="-2.47714"
                        z3="-0.87758"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.36568"
                        y3="-0.19829"
                        z3="2.04266"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.89578"
                        y3="-1.65193"
                        z3="1.13046"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.51437"
                        y3="-1.7627"
                        z3="2.26996"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.74078"
                        y3="2.84105"
                        z3="1.38867"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
               </bondArray>
               <formula concise="C 12 H 18 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.12479999999988</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=1S/C12H18O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6,9-10,13H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,14,9,12,11,7,8,13,10,6,5,3,4,1,2/E:(1,2)(3,4)/CRV:7.3,8.3/rA:36OOOOOOCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s3s7;s4;s1s2;s3s9;s6s7s11;s4s5;s5s9;s10;s10;s13;s13;s7;s8;s9;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29085.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">chk=000102887-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//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">000102887</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <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">0.000249 0.000074 0.065004 0.023340</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 NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.009054e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </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">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1487.1887110017</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">504</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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>
               <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="O"
                                 id="a1"
                                 x3="-3.102685"
                                 y3="0.60542"
                                 z3="0.255804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.247948"
                                 y3="-1.138648"
                                 z3="-1.07256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.108427"
                                 y3="0.034853"
                                 z3="-1.353395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.919429"
                                 y3="0.019579"
                                 z3="0.99598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.741371"
                                 y3="0.22927"
                                 z3="-0.468409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.924808"
                                 y3="2.873028"
                                 z3="0.826511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.149884"
                                 y3="1.22928"
                                 z3="-0.705596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.597089"
                                 y3="0.041219"
                                 z3="-1.562336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.600823"
                                 y3="1.158714"
                                 z3="0.076155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.826409"
                                 y3="-0.859941"
                                 z3="0.286145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.190354"
                                 y3="1.059165"
                                 z3="-0.401807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.910386"
                                 y3="1.774007"
                                 z3="-0.040209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.061846"
                                 y3="-0.748907"
                                 z3="0.40894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.676254"
                                 y3="1.060667"
                                 z3="-1.050418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.164471"
                                 y3="-1.585346"
                                 z3="0.369476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.832535"
                                 y3="-1.242068"
                                 z3="1.390601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.531253"
                                 y3="-1.951263"
                                 z3="-0.387396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.02193"
                                 y3="-1.114051"
                                 z3="1.536356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.73649"
                                 y3="1.975263"
                                 z3="-1.266561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.743049"
                                 y3="0.07924"
                                 z3="-2.650143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.701146"
                                 y3="2.082629"
                                 z3="0.671122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.256409"
                                 y3="0.595117"
                                 z3="-1.961054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.126227"
                                 y3="2.03482"
                                 z3="-1.294532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.815976"
                                 y3="-1.270118"
                                 z3="-0.460691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.00752"
                                 y3="-2.67558"
                                 z3="0.311618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.661014"
                                 y3="-1.349994"
                                 z3="1.326046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.654674"
                                 y3="-2.331057"
                                 z3="1.361326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.863659"
                                 y3="-0.731085"
                                 z3="1.276438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.259026"
                                 y3="-0.982243"
                                 z3="2.375372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.800499"
                                 y3="-1.632383"
                                 z3="-1.148716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.021149"
                                 y3="-2.652962"
                                 z3="0.295553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.369109"
                                 y3="-2.477144"
                                 z3="-0.877576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.365684"
                                 y3="-0.198292"
                                 z3="2.042658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.895782"
                                 y3="-1.651931"
                                 z3="1.13046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.514367"
                                 y3="-1.762702"
                                 z3="2.269964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.740782"
                                 y3="2.841045"
                                 z3="1.388674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a36" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.12479999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6,9-10,13H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,14,9,12,11,7,8,13,10,6,5,3,4,1,2/E:(1,2)(3,4)/CRV:7.3,8.3/rA:36OOOOOOCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s3s7;s4;s1s2;s3s9;s6s7s11;s4s5;s5s9;s10;s10;s13;s13;s7;s8;s9;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.353062 0.000000 3.446832 2.456323 0.000000 5.110059 4.794515 3.103546 0.000000 6.892538 6.173179 3.954990 2.346887 0.000000 3.195450 4.631492 3.670655 4.032440 5.517200 0.000000 1.490410 2.398200 2.452314 4.573625 5.980231 2.559311 0.000000 2.427092 1.433731 1.503267 4.348718 5.452632 3.765328 1.565591 0.000000 4.739345 4.627143 2.495639 1.498405 2.396323 3.143361 3.831960 3.762989 0.000000 1.491486 1.502789 3.297904 4.878565 6.700109 4.224114 2.409581 2.395871 4.870261 0.000000 3.388575 3.350464 1.429687 2.454434 3.647312 2.458140 2.365997 2.361778 1.492575 3.641031 0.000000 2.501878 3.367251 2.322122 3.487056 4.920204 1.399735 1.508583 2.406447 2.588107 3.273428 1.361389 0.000000 6.313406 5.526360 3.710894 1.496764 1.479299 5.402424 5.684852 5.120147 2.425768 5.890582 3.488825 4.727098 0.000000 5.942188 5.393074 2.983042 2.417518 1.471200 4.446927 4.841378 4.422985 1.560555 5.979501 2.569124 3.793859 2.356473 0.000000 2.437164 2.439686 4.695191 6.323142 8.154583 5.530045 3.624425 3.601258 6.391754 1.524325 5.152943 4.694908 7.274671 7.470810 0.000000 2.512819 2.500085 3.483187 3.978029 6.057160 4.251609 3.256119 3.228327 4.390839 1.534154 3.549715 3.463277 5.016157 5.620528 2.568747 0.000000 6.220257 4.895973 3.441761 2.484407 2.495130 6.057368 5.668346 4.732196 3.279106 5.509009 3.813488 5.083606 1.536665 3.087450 6.748294 4.765173 0.000000 7.440197 6.791054 5.170154 2.449007 2.429466 6.393035 6.972004 6.519963 3.627590 6.966157 4.812517 5.929096 1.525175 3.637532 8.282565 5.857678 2.573687 0.000000 2.080424 3.157966 3.267942 5.533658 6.756347 2.910176 1.102397 2.264121 4.613233 3.233785 3.186448 2.208868 6.621866 5.493724 4.170573 4.269527 6.628699 7.942068 0.000000 3.251154 2.055953 2.086987 5.168319 5.904349 4.534522 2.295511 1.098214 4.447409 3.267647 3.123030 3.221385 5.755939 4.801308 4.213340 4.252232 5.245248 7.223967 2.548750 0.000000 5.042958 5.386316 3.400972 2.099847 2.982614 2.746727 4.177797 4.475941 1.103481 5.413472 2.116872 2.724213 3.152434 2.226868 6.924629 4.904912 4.252273 4.043938 4.843424 5.187181 0.000000 5.799522 4.907606 2.505114 3.031312 2.137041 4.804117 4.625338 3.913467 2.213065 5.744749 2.629672 3.886903 2.841127 1.105561 7.170320 5.597169 3.005992 4.274365 5.226487 4.091044 3.073981 0.000000 6.576174 6.245152 3.803461 3.280854 2.078676 4.648903 5.369645 5.133798 2.230068 6.805296 3.219971 4.235044 3.264215 1.100473 8.308357 6.522059 4.131071 4.328002 5.863086 5.419578 2.428361 1.809304 0.000000 2.639389 2.643187 4.965973 7.010770 8.687716 5.827841 3.662651 3.646157 6.882059 2.164344 5.521989 4.969621 7.942795 7.868535 1.101365 3.511266 7.379099 9.062071 3.937790 4.007162 7.415847 7.466513 8.642713 0.000000 3.403939 2.715548 5.032061 6.546828 8.312154 6.368303 4.442237 4.086915 6.797850 2.166153 5.663872 5.432757 7.327856 7.777372 1.102992 2.819525 6.615800 8.271059 5.073116 4.635611 7.440340 7.422891 8.698157 1.795936 0.000000 2.719826 3.408939 5.461067 6.729555 8.735801 5.660626 4.133521 4.434621 6.860499 2.165022 5.685534 5.068850 7.800318 8.080493 1.103164 2.831273 7.417959 8.688695 4.634947 5.134911 7.258712 7.901849 8.886254 1.795222 1.792567 0.000000 3.455693 2.774457 3.918944 4.293388 6.246640 5.282162 4.146492 3.765476 4.942512 2.166370 4.243392 4.401115 5.065155 6.006433 2.799809 1.103806 4.552390 5.808233 5.159507 4.680729 5.587355 5.907391 6.997962 3.799891 2.599321 3.162564 0.000000 2.800210 2.756838 2.841313 2.896158 5.017278 3.632603 3.070157 3.031998 3.329518 2.202197 2.670664 2.830411 4.020256 4.599524 3.528130 1.101298 3.972733 4.907464 4.159166 4.104631 3.855077 4.687749 5.493570 4.350745 3.820445 3.847780 1.786847 0.000000 2.779389 3.451495 4.423038 4.512855 6.749787 4.363740 3.794089 4.122036 4.976799 2.168352 4.228420 3.905224 5.677410 6.345590 2.831620 1.104164 5.614148 6.338117 4.715770 5.162246 5.289695 6.456145 7.181352 3.829376 3.191191 2.646861 1.792437 1.793819 0.000000 5.569708 4.079154 2.542748 2.709768 2.774086 5.623837 4.898060 3.809938 3.054571 4.905484 3.224108 4.492347 2.190392 2.833572 6.155322 4.449653 1.102404 3.523214 5.797695 4.211967 4.137994 2.414436 3.902204 6.662008 6.078974 6.924979 4.327433 3.713684 5.414944 0.000000 6.072257 4.731815 3.805059 2.764674 3.442392 6.284675 5.785466 4.878730 3.841052 5.168542 4.197381 5.320215 2.172863 4.003978 6.277513 4.247427 1.104086 2.812644 6.818783 5.505564 4.761226 3.962025 5.071969 7.016441 6.028733 6.885561 3.840725 3.602480 5.043496 1.782184 0.000000 7.257470 5.777622 4.316224 3.441716 2.762367 7.068662 6.650296 5.610185 4.154022 6.507998 4.778736 6.089954 2.176313 3.609159 7.687995 5.807507 1.104006 2.848028 7.566609 5.984250 5.096283 3.442501 4.537694 8.284101 7.474504 8.402934 5.502038 5.060121 6.670255 1.802131 1.795589 0.000000 7.721097 7.370820 5.621850 2.669675 2.622601 6.237093 7.214117 6.971944 3.654183 7.432989 4.998999 6.005432 2.161528 3.742495 8.802670 6.319222 3.513290 1.101419 8.131184 7.708179 3.766095 4.594371 4.202366 9.576975 8.901910 9.128046 6.423209 5.311967 6.679226 4.338394 3.817673 3.835896 0.000000 8.356801 7.493306 5.835828 3.416242 2.725429 7.378815 7.830319 7.230165 4.457358 7.808479 5.642600 6.842449 2.167802 4.128041 9.092399 6.745807 2.825683 1.103487 8.783725 7.833517 4.935953 4.644672 4.754371 9.848644 8.999286 9.563565 6.589612 5.834418 7.293118 3.843931 3.156366 2.654038 1.796156 0.000000 7.310966 6.690754 5.429970 2.709869 3.393843 6.578740 7.063261 6.638346 4.124211 6.704920 5.113742 6.117487 2.167018 4.438331 7.912513 5.443684 2.839653 1.102973 8.096456 7.432404 4.542096 5.004326 5.222783 8.780304 7.826062 8.240034 5.278981 4.606348 5.826860 3.826447 2.630696 3.230872 1.795491 1.794170 0.000000 2.852401 4.706681 4.249499 4.638106 6.350128 0.991395 2.674157 4.070397 3.964753 4.011415 3.179655 1.967189 6.075596 5.350619 5.148395 4.084144 6.661150 6.990954 2.965010 4.892813 3.596796 5.678240 5.615814 5.456980 6.060635 5.108472 5.172891 3.679953 3.982421 6.244244 6.747677 7.715569 6.852313 8.018572 7.041857 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H18O6</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="O"
                                 id="a1"
                                 x3="3.101367"
                                 y3="0.459092"
                                 z3="-0.472139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.271311"
                                 y3="-1.017423"
                                 z3="1.161205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.161137"
                                 y3="0.230742"
                                 z3="1.312112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.952875"
                                 y3="-0.139149"
                                 z3="-0.929791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.715713"
                                 y3="0.352617"
                                 z3="0.539374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.937135"
                                 y3="2.642349"
                                 z3="-1.344141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.194286"
                                 y3="1.256003"
                                 z3="0.401622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.656486"
                                 y3="0.241456"
                                 z3="1.465831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.583581"
                                 y3="1.132146"
                                 z3="-0.227901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.802748"
                                 y3="-0.98429"
                                 z3="-0.244089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.157886"
                                 y3="1.085555"
                                 z3="0.21142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.938951"
                                 y3="1.706072"
                                 z3="-0.303641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.083738"
                                 y3="-0.77358"
                                 z3="-0.182163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.617598"
                                 y3="1.248125"
                                 z3="0.935151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.126021"
                                 y3="-1.740921"
                                 z3="-0.248997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.76292"
                                 y3="-1.526814"
                                 z3="-1.233056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.541479"
                                 y3="-1.83487"
                                 z3="0.787867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.090411"
                                 y3="-1.303947"
                                 z3="-1.197781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.812239"
                                 y3="2.073706"
                                 z3="0.807545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.843426"
                                 y3="0.459655"
                                 z3="2.525792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.692483"
                                 y3="1.944156"
                                 z3="-0.967123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.170961"
                                 y3="0.934494"
                                 z3="1.896616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.043864"
                                 y3="2.258629"
                                 z3="1.025818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.812554"
                                 y3="-1.303559"
                                 z3="0.492887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.955405"
                                 y3="-2.802223"
                                 z3="-0.001772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.589958"
                                 y3="-1.680883"
                                 z3="-1.248061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.570364"
                                 y3="-2.591284"
                                 z3="-1.013478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.80655"
                                 y3="-0.98392"
                                 z3="-1.174069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.156168"
                                 y3="-1.445971"
                                 z3="-2.261646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.778273"
                                 y3="-1.407182"
                                 z3="1.458608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.067501"
                                 y3="-2.652272"
                                 z3="0.216722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.368087"
                                 y3="-2.25291"
                                 z3="1.388526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.439363"
                                 y3="-0.47995"
                                 z3="-1.839953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.956302"
                                 y3="-1.747302"
                                 z3="-0.676867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.620083"
                                 y3="-2.077579"
                                 z3="-1.827728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.731036"
                                 y3="2.498958"
                                 z3="-1.920356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a36" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.12479999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6,9-10,13H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,14,9,12,11,7,8,13,10,6,5,3,4,1,2/E:(1,2)(3,4)/CRV:7.3,8.3/rA:36OOOOOOCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s3s7;s4;s1s2;s3s9;s6s7s11;s4s5;s5s9;s10;s10;s13;s13;s7;s8;s9;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7561997 0.2697953 0.2409660</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9523 LenP2D= 30978.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 216 RedAO= T EigKep= 1.84D-03 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-917.905894786229</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-917.983309727317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077414941088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.211586175498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.228276448182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.235948379803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024362204305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.241449091494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005500711690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.241669691857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000220600363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.241699861776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030169920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.241705967340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006105563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.241719054709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013087370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.241719508141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000453431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.241719494387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000013753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.241719714087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000219699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.241719742981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.241719743696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.241719743845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.241719743832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-918.241719744</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.140792937081e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.124255365829e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.804745641376e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=279905356.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161542 IEndB=      161542 NGot=   939524096 MDV=   664727789</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664727789 LenY=   664680692</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</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="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523516 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=279754416.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 2.15D+02 9.11D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 9.01D+01 2.03D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 2.77D-01 3.56D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.14D-04 8.70D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.32D-08 7.60D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 8.84D-13 9.31D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 3.47D-16 1.47D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 511 with 111 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 147.30 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 cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">174.902 4.982 143.641 -4.043 0.393 123.364</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">271.089 23.064 242.434 -26.519 -14.889 219.580</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2714.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-30T11:30:38.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-18.80161 -18.79842 -18.79260 -18.78778 -18.76566 -18.76302 -10.02207 -10.01903 -9.99739 -9.98387 -9.96643 -9.96588 -9.96512 -9.94830 -9.89610 -9.89053 -9.88133 -9.87743 -1.01675 -0.97883 -0.97624 -0.96511 -0.91752 -0.88882 -0.74741 -0.73818 -0.70793 -0.67434 -0.63797 -0.63716 -0.62258 -0.59099 -0.57330 -0.53844 -0.52787 -0.51213 -0.49413 -0.46969 -0.46596 -0.44238 -0.43318 -0.42482 -0.41402 -0.41109 -0.40076 -0.38746 -0.37566 -0.37190 -0.36205 -0.35758 -0.35219 -0.34779 -0.34370 -0.34165 -0.33379 -0.33194 -0.32720 -0.31919 -0.31035 -0.30275 -0.29527 -0.29235 -0.28012 -0.27267 -0.25193 -0.23144 -0.21392 -0.20818 -0.18763</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.04622 0.01258 0.04069 0.04989 0.05399 0.06420 0.08446 0.08971 0.09405 0.10560 0.10851 0.11328 0.11408 0.11856 0.12471 0.12747 0.12888 0.13468 0.13738 0.14483 0.15492 0.15884 0.16482 0.17375 0.17549 0.17883 0.18495 0.18681 0.19022 0.20116 0.20171 0.20657 0.20970 0.21591 0.21751 0.23352 0.23744 0.24740 0.24937 0.26242 0.27237 0.28664 0.29118 0.29542 0.30233 0.30897 0.31320 0.32321 0.33154 0.33366 0.34402 0.35064 0.36058 0.36304 0.36933 0.38373 0.38425 0.39032 0.39398 0.40564 0.41044 0.42275 0.43918 0.44684 0.45696 0.47527 0.48915 0.50051 0.50659 0.52405 0.53543 0.56312 0.57846 0.62262 0.63669 0.65822 0.68134 0.70257 0.73375 0.77836 0.78308 0.79860 0.80776 0.83016 0.84335 0.86222 0.86739 0.88226 0.88487 0.91059 0.92414 0.92671 0.94516 0.94838 0.95824 0.96450 0.99602 0.99995 1.01301 1.03124 1.04941 1.06568 1.08062 1.08112 1.09118 1.09934 1.10836 1.11660 1.12054 1.13296 1.14429 1.15140 1.18140 1.19259 1.22365 1.23665 1.24989 1.27917 1.29290 1.31179 1.33102 1.37365 1.42031 1.67697 1.71281 1.74106 1.77295 1.80999 1.88318 22.34560 22.42669 22.46145 22.50632 22.55386 22.57649 22.61521 22.62085 22.63958 22.64287 22.65972 22.71841 41.49154 41.52285 41.53958 41.54578 41.56507 41.58568</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="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.282920 -0.229336 -0.279582 -0.291504 -0.262923 -0.424265 -0.254745 -0.111159 -0.213404 0.336256 0.308095 0.065102 0.350214 -0.366217 -0.689840 -0.667109 -0.683323 -0.699198 0.264760 0.254110 0.264133 0.230772 0.232529 0.242213 0.224115 0.221043 0.222769 0.276937 0.213988 0.260331 0.217316 0.216128 0.242881 0.218188 0.216977 0.376669</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O O O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.282920 -0.229336 -0.279582 -0.291504 -0.262923 -0.047596 0.010015 0.142950 0.050728 0.336256 0.308095 0.065102 0.350214 0.097084 -0.002469 0.046585 0.010454 -0.021151</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.01256281e+00 3.16700468e-02 -6.70938300e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.74902421e+02 4.98211953e+00 1.43640801e+02 -4.04326656e+00 3.93420124e-01 1.23363867e+02</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">-16.8768 -6.2872 -5.5931 -0.0007 -0.0003 -0.0001 27.8068 37.6044 54.7114</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">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|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>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="102">27.5676 37.5913 54.6262 68.2543 113.0945 123.4332 145.2963 153.4376 163.8554 186.7950 194.8266 210.8016 215.9922 240.4962 283.0748 312.0906 327.2082 333.3491 338.4045 377.7016 380.1535 403.4057 412.7004 479.7103 503.7096 520.1503 560.0212 597.6783 607.3056 634.5370 664.6856 667.9586 701.3607 723.8455 736.0420 745.7518 748.0170 820.6216 837.4767 888.9881 892.7700 921.5918 923.6233 931.9092 938.6080 954.4286 971.0036 981.1122 988.7221 990.4709 994.2492 1025.4433 1074.8817 1133.6587 1137.5431 1181.3279 1188.7631 1195.4906 1201.5475 1205.6951 1207.3499 1244.7424 1265.1262 1267.9133 1273.2583 1277.0243 1306.5894 1322.8279 1335.2676 1365.5718 1376.9443 1385.0608 1389.6667 1396.9596 1448.3041 1451.9297 1453.0492 1455.0400 1467.5531 1471.8996 1473.0115 1476.4098 1487.3393 1720.8650 2994.4000 2999.6318 3006.4297 3009.0606 3011.0238 3045.6002 3054.8427 3093.3184 3095.8225 3103.3743 3106.7053 3108.5246 3110.6050 3115.0068 3116.7645 3120.8003 3122.6434 3542.2618</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">4.4051 3.6227 4.0784 5.5049 4.1387 4.7818 1.0634 1.0348 3.4026 2.7013 1.7363 1.4543 1.3179 3.8081 3.8588 4.0719 1.3740 1.7288 2.6324 3.0789 2.9456 5.3261 3.7848 3.7761 4.7815 5.9012 6.5754 4.8415 4.4197 5.1381 6.1326 6.1689 5.1106 5.7452 8.0908 3.5967 4.7369 5.4337 4.8201 3.4453 4.2476 1.6173 2.0244 2.1369 2.1201 2.4055 3.7577 2.0692 1.3657 1.7344 5.2733 4.7262 2.3774 1.9159 1.8670 1.6237 2.2511 1.4755 2.1179 2.0778 2.3071 1.8131 3.1009 2.5912 1.3181 1.2129 1.2572 1.2201 2.0112 1.8953 1.2861 1.2871 1.2392 1.2137 1.0533 1.0497 1.0481 1.0483 1.0622 1.0589 1.0641 1.0494 1.0711 8.2694 1.0354 1.0361 1.0355 1.0357 1.0633 1.0863 1.0872 1.0997 1.0995 1.1021 1.1015 1.0998 1.0994 1.0983 1.0921 1.1007 1.1010 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0020 0.0030 0.0072 0.0151 0.0312 0.0429 0.0132 0.0144 0.0538 0.0555 0.0388 0.0381 0.0362 0.1298 0.1822 0.2337 0.0867 0.1132 0.1776 0.2588 0.2508 0.5107 0.3798 0.5120 0.7148 0.9407 1.2150 1.0190 0.9604 1.2189 1.5963 1.6217 1.4812 1.7736 2.5825 1.1785 1.5616 2.1559 1.9918 1.6042 1.9947 0.8093 1.0175 1.0934 1.1005 1.2911 2.0875 1.1735 0.7866 1.0025 3.0713 2.9281 1.6184 1.4507 1.4234 1.3350 1.8743 1.2424 1.8015 1.7796 1.9815 1.6551 2.9242 2.4543 1.2590 1.1654 1.2645 1.2580 2.1127 2.0824 1.4367 1.4548 1.4100 1.3955 1.3017 1.3038 1.3039 1.3077 1.3479 1.3516 1.3603 1.3478 1.3961 14.4283 5.4697 5.4927 5.5147 5.5252 5.6798 5.9368 5.9778 6.1998 6.2089 6.2535 6.2635 6.2616 6.2677 6.2790 6.2507 6.3163 6.3254 7.8804</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.2637 0.0837 2.5524 0.2410 1.7458 0.6233 0.0811 0.0103 2.9190 2.9846 7.7144 2.6388 0.1910 1.9761 8.1218 9.5003 117.4568 77.4637 2.5468 1.4441 3.9952 4.2121 9.1620 14.2377 12.0226 1.7216 10.8583 3.6937 2.7795 3.8746 20.2268 5.7326 14.8361 12.9167 4.9516 56.8192 36.6232 66.0793 61.3130 45.8872 166.6172 6.1309 6.0499 20.9938 6.4366 11.1752 14.0024 102.1822 14.0888 81.2482 36.3438 85.4261 23.3204 34.7236 60.2145 16.7187 115.0663 119.4872 82.7381 64.4888 35.1529 30.2185 28.8052 53.8991 9.7854 13.9147 3.7230 4.5783 17.3705 4.8048 38.7297 41.7666 28.8717 22.9519 3.1499 6.3900 1.4680 0.9165 3.0709 21.9743 8.1894 10.2071 3.8475 5.5941 13.2010 10.8332 20.0311 15.4807 31.5874 8.8036 20.8678 12.1573 5.8408 23.4275 9.1643 32.8048 20.0776 10.8570 17.3751 20.0710 17.8936 37.3552</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </list>
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                             dataType="xsd:double"
                             dictRef="cc:molmass">258.11034</scalar>
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                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 -1.1E-4 -0.00162 1.8E-4 0.99921 0.03978 0.00161 -0.03978 0.99921</matrix>
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                            dictRef="cc:rottemp"
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.75620 0.26980 0.24097</array>
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               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.288077</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.306721</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.307665</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.241411</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-917.953642</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-917.934999</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-917.934055</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-918.000309</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">192.470</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">71.679</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">139.443</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
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                        <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">42.545</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">33.147</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">190.693</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">65.717</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">63.752</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.382</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.642</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.969</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.203</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.939</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.215</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.929</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.046</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.617</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.908</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.733</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.619</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.899</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.629</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.623</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.887</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.505</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.632</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.858</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.259</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.635</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.847</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.181</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.643</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.824</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.037</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.645</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.817</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.992</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.658</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.778</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.799</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.682</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.705</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.515</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.700</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.351</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.711</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.621</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.274</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.715</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.244</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.518</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.048</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.750</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.769</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.836</scalar>
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                        <list>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.592655</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.180150</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000102887</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">2.5737 0.0805 -0.1705</array>
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                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
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                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
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                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
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                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
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                  <bond atomRefs2="a9 a21" order="S"/>
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                  <bond atomRefs2="a10 a15" order="S"/>
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                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
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                  <bond atomRefs2="a17 a32" order="S"/>
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                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.12479999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6,9-10,13H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,15,16,14,9,12,11,7,8,13,10,6,5,3,4,1,2/E:(1,2)(3,4)/CRV:7.3,8.3/rA:36OOOOOOCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s3s7;s4;s1s2;s3s9;s6s7s11;s4s5;s5s9;s10;s10;s13;s13;s7;s8;s9;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
