<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000172374</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Sep-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,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="-2.1924"
                        y3="-2.8475"
                        z3="0.3831"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.4928"
                        y3="-1.4447"
                        z3="-0.8605"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.0118"
                        y3="-2.2633"
                        z3="0.1536"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.8939"
                        y3="-0.2893"
                        z3="0.8822"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.8977"
                        y3="1.7752"
                        z3="0.5867"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.2006"
                        y3="2.5147"
                        z3="-0.5750"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.7321"
                        y3="1.6487"
                        z3="-1.4341"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.7238"
                        y3="2.7643"
                        z3="1.4142"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.7963"
                        y3="0.6685"
                        z3="0.0882"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.8191"
                        y3="0.9855"
                        z3="-0.6373"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.6399"
                        y3="-0.6166"
                        z3="0.4343"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.9753"
                        y3="-0.3432"
                        z3="-0.5704"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.5573"
                        y3="-1.6384"
                        z3="-0.1028"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.0685"
                        y3="-0.9139"
                        z3="0.2378"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.1323"
                        y3="1.3613"
                        z3="1.2554"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.9544"
                        y3="2.9668"
                        z3="-1.2332"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.3828"
                        y3="3.3490"
                        z3="-0.1620"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.2039"
                        y3="2.2874"
                        z3="-2.1909"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.1431"
                        y3="0.9062"
                        z3="-1.9860"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.5048"
                        y3="3.2409"
                        z3="0.8109"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.2098"
                        y3="2.2612"
                        z3="2.2577"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.0852"
                        y3="3.5550"
                        z3="1.8229"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.5983"
                        y3="0.9608"
                        z3="-0.5861"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.4980"
                        y3="1.6478"
                        z3="-0.1059"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.8475"
                        y3="-0.9305"
                        z3="1.1050"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.3106"
                        y3="-1.0192"
                        z3="-1.0973"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.7733"
                        y3="-3.5664"
                        z3="0.0541"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.7208"
                        y3="-2.6944"
                        z3="0.6770"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <formula concise="C 10 H 14 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.10459999999995</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/C10H14O4/c1-8(6-7-10(13)14)4-2-3-5-9(11)12/h3,5-8,11,13H,2,4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,10,6,12,9,11,5,14,13,3,4,1,2/CRV:3.3,5.3,6.3,7.3,9.3,10.3,12.1,14.1/rA:28OO1OO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s9;s10;s1s2s11;s3s4s12;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s11;s12;s1;s3;/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-7308.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=000172374.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</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">000172374</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 16 16 12 12 12 12 12 12 12 12 12 12 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="28">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 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="28">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">13 27 13 14 28 14 6 8 9 15 7 16 17 10 18 19 20 21 22 11 23 12 24 13 25 14 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.3532 0.9811 1.2193 1.3532 0.9811 1.2193 1.5435 1.5315 1.5102 1.0974 1.5356 1.0981 1.0986 1.5021 1.0969 1.0967 1.0959 1.0958 1.0955 1.34 1.0878 1.3395 1.0872 1.4745 1.0846 1.4744 1.0846</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">13 14 6 6 6 8 8 9 5 5 5 7 7 16 6 6 6 10 10 18 5 5 5 20 20 21 5 5 11 7 7 12 9 9 13 10 10 14 1 1 2 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">27 28 8 9 15 9 15 15 7 16 17 16 17 17 10 18 19 18 19 19 20 21 22 21 22 22 11 23 23 12 24 24 13 25 25 14 26 26 2 11 11 4 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">112.003 112.0063 109.9291 111.8013 108.9244 109.3095 106.8913 109.8614 115.1639 109.7768 108.7072 108.2883 108.4241 106.0932 113.0648 108.5943 109.7029 108.1678 110.8956 106.1408 111.5811 111.016 110.6891 107.8989 107.8732 107.6225 123.2341 116.5117 120.2539 123.2866 116.2451 120.4673 119.8591 121.5034 118.6374 119.8525 121.4997 118.6474 124.8865 108.6999 126.4136 124.8949 108.7112 126.3938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">27 27 28 28 8 8 8 9 9 9 15 15 15 6 6 6 9 9 9 15 15 15 6 6 8 8 15 15 5 5 5 16 16 16 17 17 17 6 6 18 18 19 19 5 5 23 23 7 7 24 24 9 9 25 25 10 10 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">13 13 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">2 11 4 12 7 16 17 7 16 17 7 16 17 20 21 22 20 21 22 20 21 22 11 23 11 23 11 23 10 18 19 10 18 19 10 18 19 12 24 12 24 12 24 13 25 13 25 14 26 14 26 1 2 1 2 3 4 3 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-0.0284 -179.9495 -0.0276 -179.9443 176.4034 -61.0929 54.55 -62.0053 60.4984 176.1413 59.5934 -177.9029 -62.26 60.8221 -178.7786 -59.3221 -62.2457 58.1535 177.61 178.8974 -60.7034 58.7531 120.7947 -58.9862 -117.2574 62.9618 -0.2622 179.957 -57.2465 -177.3 67.1037 179.4561 59.4025 -56.1938 64.7595 -55.2941 -170.8904 120.2345 -60.1306 -119.4682 60.1667 -3.4621 176.1727 -179.6764 0.2312 0.0966 -179.9959 -179.8879 -0.1028 0.4921 -179.7228 179.6676 -0.252 -0.2426 179.8378 179.5932 -0.3219 -0.198 179.8869</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">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">140</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 6328 NPrTT= 32214 LenC2= 5786 LenP2D= 19356.</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= 168 RedAO= T EigKep= 2.02D-03 NBF= 168</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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 9 out of a maximum of 140</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="78">0.00170 0.00301 0.00352 0.00361 0.00649 0.01102 0.01103 0.01573 0.01601 0.01806 0.02048 0.02055 0.02310 0.02311 0.02819 0.02881 0.03490 0.04051 0.04154 0.04729 0.04857 0.05451 0.05495 0.05578 0.05728 0.05979 0.08571 0.09240 0.12394 0.12856 0.14128 0.15962 0.15998 0.16000 0.16000 0.16003 0.16007 0.16083 0.16278 0.16579 0.17897 0.21230 0.21846 0.21998 0.22013 0.22360 0.22822 0.24378 0.25002 0.25022 0.27285 0.28167 0.29432 0.29565 0.31358 0.32220 0.33573 0.33907 0.33930 0.33986 0.34109 0.34155 0.34192 0.34446 0.34993 0.35082 0.35197 0.35248 0.35445 0.35899 0.51179 0.51418 0.52911 0.54344 0.57253 0.60946 0.87163 0.95702</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.74691509D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00181331 0.00000291 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000181 0.00000009 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="130">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="130">2.66039 1.88095 2.37430 2.65998 1.88096 2.37455 2.94561 2.93609 2.85485 2.09363 2.93900 2.09466 2.09475 2.84878 2.09803 2.08907 2.09092 2.08644 2.08929 2.57446 2.08409 2.57510 2.08249 2.79397 2.06944 2.79372 2.06909 1.89948 1.89939 1.92217 1.93138 1.89317 1.91519 1.89696 1.90442 1.99145 1.90430 1.89139 1.90080 1.90944 1.86213 1.96584 1.88123 1.92269 1.89311 1.92813 1.86944 1.93759 1.94098 1.92594 1.88398 1.88444 1.88902 2.19326 2.03552 2.05435 2.18964 2.04304 2.05051 2.11166 2.13311 2.03840 2.10987 2.13334 2.03997 2.12396 1.93299 2.22623 2.12405 1.93324 2.22589 -0.00245 3.14112 -0.00249 3.14134 3.05049 -1.10250 0.91871 -1.11207 1.01812 3.03933 0.97648 3.10667 -1.15531 1.06537 -3.11981 -1.02325 -1.06486 1.03314 3.12970 3.13706 -1.04813 1.04844 2.11129 -1.04211 -2.04716 1.08263 0.02952 -3.12388 -1.14999 3.04550 1.01134 3.00107 0.91338 -1.12078 0.97185 -1.11585 3.13318 2.18734 -0.95546 -2.01505 1.12535 0.02902 -3.11377 3.12668 -0.01038 -0.00299 -3.14005 3.13431 -0.00416 -0.00607 3.13864 -3.13242 0.01129 0.00487 -3.13460 -3.13222 0.01177 0.00641 -3.13278</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="130">-0.00007 0.00001 0.00014 -0.00007 0.00001 0.00013 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="130">0.00013 0.00002 -0.00003 0.00012 0.00002 -0.00002 0.00006 -0.00003 0.00002 0.00002 -0.00007 0.00003 0.00000 0.00002 0.00005 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00007 0.00011 -0.00006 0.00000 0.00008 0.00005 0.00005 -0.00008 -0.00006 -0.00004 -0.00005 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00003 -0.00004 -0.00003 0.00006 -0.00003 -0.00003 0.00006 0.00004 -0.00006 0.00006 -0.00005 -0.00062 -0.00046 -0.00051 -0.00062 -0.00046 -0.00051 -0.00061 -0.00045 -0.00050 0.00006 0.00005 0.00007 0.00008 0.00007 0.00010 0.00006 0.00005 0.00007 -0.00033 -0.00037 -0.00035 -0.00040 -0.00034 -0.00038 0.00022 0.00024 0.00024 0.00013 0.00015 0.00014 0.00011 0.00013 0.00012 0.00164 0.00147 0.00170 0.00153 0.00156 0.00139 0.00002 0.00003 0.00007 0.00008 -0.00025 -0.00029 -0.00007 -0.00011 0.00005 -0.00006 0.00004 -0.00007 0.00017 0.00006 0.00021 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="130">-0.00009 0.00000 0.00013 -0.00010 0.00000 0.00013 0.00001 0.00001 0.00004 0.00001 -0.00012 0.00000 0.00002 0.00005 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00005 -0.00002 0.00000 -0.00006 0.00000 0.00001 0.00010 -0.00005 0.00007 -0.00009 0.00003 -0.00004 0.00006 -0.00003 0.00014 -0.00005 0.00015 -0.00017 -0.00001 -0.00008 -0.00006 0.00002 0.00000 0.00002 0.00001 0.00001 0.00007 -0.00003 -0.00004 0.00003 0.00004 -0.00007 -0.00004 0.00009 -0.00004 -0.00002 0.00009 -0.00007 0.00000 0.00008 -0.00008 0.00000 0.00007 -0.00007 0.00015 -0.00018 -0.00083 0.00089 0.00048 0.00041 0.00034 0.00046 0.00039 0.00032 0.00036 0.00029 0.00022 -0.00011 -0.00011 -0.00008 -0.00004 -0.00005 -0.00002 -0.00004 -0.00005 -0.00002 -0.00082 -0.00064 -0.00085 -0.00067 -0.00076 -0.00057 0.00013 0.00029 0.00033 0.00023 0.00039 0.00043 0.00026 0.00041 0.00045 0.00180 0.00143 0.00171 0.00134 0.00151 0.00114 0.00014 0.00012 -0.00004 -0.00007 -0.00045 -0.00046 -0.00008 -0.00009 0.00015 -0.00020 0.00018 -0.00017 -0.00071 0.00114 -0.00070 0.00115</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="130">0.00004 0.00003 0.00011 0.00003 0.00002 0.00010 0.00007 -0.00002 0.00005 0.00002 -0.00020 0.00003 0.00002 0.00007 0.00009 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00004 0.00004 0.00002 0.00003 0.00002 -0.00006 -0.00003 -0.00002 -0.00007 0.00001 0.00003 0.00010 -0.00004 0.00010 -0.00010 -0.00004 0.00007 0.00000 -0.00003 0.00022 0.00000 0.00020 -0.00026 -0.00007 -0.00012 -0.00011 0.00004 0.00002 0.00002 0.00002 0.00001 0.00008 -0.00005 -0.00004 0.00005 0.00000 -0.00005 -0.00003 0.00009 -0.00006 -0.00001 0.00011 -0.00010 -0.00004 0.00005 -0.00002 -0.00003 0.00004 -0.00001 0.00020 -0.00023 -0.00077 0.00084 -0.00013 -0.00005 -0.00016 -0.00016 -0.00008 -0.00019 -0.00025 -0.00016 -0.00028 -0.00005 -0.00007 -0.00001 0.00004 0.00002 0.00008 0.00002 0.00000 0.00006 -0.00115 -0.00101 -0.00121 -0.00106 -0.00110 -0.00095 0.00035 0.00053 0.00057 0.00036 0.00054 0.00057 0.00036 0.00054 0.00057 0.00344 0.00290 0.00342 0.00287 0.00308 0.00253 0.00017 0.00015 0.00002 0.00001 -0.00070 -0.00074 -0.00015 -0.00020 0.00020 -0.00026 0.00022 -0.00024 -0.00053 0.00120 -0.00049 0.00125</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="130">2.66044 1.88098 2.37441 2.66000 1.88099 2.37465 2.94567 2.93607 2.85490 2.09365 2.93880 2.09469 2.09478 2.84884 2.09813 2.08908 2.09093 2.08645 2.08930 2.57446 2.08412 2.57508 2.08253 2.79401 2.06945 2.79375 2.06911 1.89942 1.89936 1.92215 1.93130 1.89318 1.91522 1.89706 1.90438 1.99155 1.90420 1.89134 1.90087 1.90944 1.86210 1.96606 1.88124 1.92289 1.89286 1.92806 1.86932 1.93748 1.94103 1.92596 1.88400 1.88445 1.88904 2.19334 2.03548 2.05432 2.18969 2.04304 2.05045 2.11163 2.13320 2.03834 2.10986 2.13345 2.03987 2.12393 1.93304 2.22622 2.12402 1.93328 2.22588 -0.00225 3.14089 -0.00326 -3.14100 3.05036 -1.10255 0.91854 -1.11223 1.01805 3.03914 0.97623 3.10651 -1.15558 1.06533 -3.11988 -1.02325 -1.06482 1.03316 3.12978 3.13708 -1.04813 1.04850 2.11014 -1.04312 -2.04837 1.08156 0.02842 -3.12483 -1.14964 3.04603 1.01190 3.00144 0.91392 -1.12021 0.97221 -1.11531 3.13375 2.19078 -0.95256 -2.01163 1.12822 0.03210 -3.11124 3.12685 -0.01022 -0.00297 -3.14004 3.13362 -0.00490 -0.00622 3.13844 -3.13222 0.01103 0.00508 -3.13485 -3.13275 0.01297 0.00593 -3.13153</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">0.000139 0.000020 0.007497 0.001813</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">-1.417584e-07</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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">13 27 13 14 28 14 6 8 9 15 7 16 17 10 18 19 20 21 22 11 23 12 24 13 25 14 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.4078 0.9954 1.2564 1.4076 0.9954 1.2566 1.5587 1.5537 1.5107 1.1079 1.5553 1.1084 1.1085 1.5075 1.1102 1.1055 1.1065 1.1041 1.1056 1.3623 1.1029 1.3627 1.102 1.4785 1.0951 1.4784 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">13 14 6 6 6 8 8 9 5 5 5 7 7 16 6 6 6 10 10 18 5 5 5 20 20 21 5 5 11 7 7 12 9 9 13 10 10 14 1 1 2 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">27 28 8 9 15 9 15 15 7 16 17 16 17 17 10 18 19 18 19 19 20 21 22 21 22 22 11 23 23 12 24 24 13 25 25 14 26 26 2 11 11 4 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">108.8322 108.8269 110.1325 110.6596 108.4704 109.7323 108.6877 109.1153 114.1018 109.1083 108.3685 108.9078 109.4031 106.6922 112.6343 107.7867 110.1622 108.4672 110.4737 107.1109 111.016 111.2101 110.3481 107.9441 107.9704 108.233 125.6643 116.6268 117.7056 125.4573 117.0573 117.4853 120.9895 122.2183 116.7917 120.8867 122.2314 116.8816 121.6941 110.752 127.5538 121.699 110.7668 127.5341</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">27 27 28 28 8 8 8 9 9 9 15 15 15 6 6 6 9 9 9 15 15 15 6 6 8 8 15 15 5 5 5 16 16 16 17 17 17 6 6 18 18 19 19 5 5 23 23 7 7 24 24 9 9 25 25 10 10 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">13 13 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">2 11 4 12 7 16 17 7 16 17 7 16 17 20 21 22 20 21 22 20 21 22 11 23 11 23 11 23 10 18 19 10 18 19 10 18 19 12 24 12 24 12 24 13 25 13 25 14 26 14 26 1 2 1 2 3 4 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">-0.1403 179.9729 -0.1426 -180.0145 174.7801 -63.1686 52.638 -63.7171 58.3342 174.1408 55.9481 177.9994 -66.1941 61.0413 -178.7522 -58.6278 -61.0122 59.1944 179.3188 179.7403 -60.0532 60.0712 120.968 -59.7085 -117.2935 62.03 1.6912 -178.9853 -65.8897 174.494 57.9454 171.9489 52.3326 -64.216 55.6829 -63.9334 179.518 125.3251 -54.7436 -115.4537 64.4775 1.6626 -178.4061 179.1455 -0.5945 -0.1715 -179.9114 179.583 -0.2382 -0.3479 179.8308 -179.4746 0.6469 0.279 -179.5995 -179.463 0.6744 0.3675</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-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="-2.1924"
                                 y3="-2.8475"
                                 z3="0.3831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.4928"
                                 y3="-1.4447"
                                 z3="-0.8605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.0118"
                                 y3="-2.2633"
                                 z3="0.1536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.8939"
                                 y3="-0.2893"
                                 z3="0.8822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.8977"
                                 y3="1.7752"
                                 z3="0.5867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.2006"
                                 y3="2.5147"
                                 z3="-0.5750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.7321"
                                 y3="1.6487"
                                 z3="-1.4341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.7238"
                                 y3="2.7643"
                                 z3="1.4142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.7963"
                                 y3="0.6685"
                                 z3="0.0882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.8191"
                                 y3="0.9855"
                                 z3="-0.6373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.6399"
                                 y3="-0.6166"
                                 z3="0.4343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.9753"
                                 y3="-0.3432"
                                 z3="-0.5704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.5573"
                                 y3="-1.6384"
                                 z3="-0.1028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.0685"
                                 y3="-0.9139"
                                 z3="0.2378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.1323"
                                 y3="1.3613"
                                 z3="1.2554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.9544"
                                 y3="2.9668"
                                 z3="-1.2332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.3828"
                                 y3="3.3490"
                                 z3="-0.1620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.2039"
                                 y3="2.2874"
                                 z3="-2.1909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.1431"
                                 y3="0.9062"
                                 z3="-1.9860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.5048"
                                 y3="3.2409"
                                 z3="0.8109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.2098"
                                 y3="2.2612"
                                 z3="2.2577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.0852"
                                 y3="3.5550"
                                 z3="1.8229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.5983"
                                 y3="0.9608"
                                 z3="-0.5861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.4980"
                                 y3="1.6478"
                                 z3="-0.1059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.8475"
                                 y3="-0.9305"
                                 z3="1.1050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.3106"
                                 y3="-1.0192"
                                 z3="-1.0973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.7733"
                                 y3="-3.5664"
                                 z3="0.0541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.7208"
                                 y3="-2.6944"
                                 z3="0.6770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10459999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14O4/c1-8(6-7-10(13)14)4-2-3-5-9(11)12/h3,5-8,11,13H,2,4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,10,6,12,9,11,5,14,13,3,4,1,2/CRV:3.3,5.3,6.3,7.3,9.3,10.3,12.1,14.1/rA:28OO1OO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s9;s10;s1s2s11;s3s4s12;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s11;s12;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.281541 0.000000 5.241914 6.633877 0.000000 6.620917 7.676932 2.281586 0.000000 4.804899 4.381402 5.637486 5.225793 0.000000 5.799863 5.157222 5.803418 5.172115 1.543488 0.000000 5.663103 5.267629 4.798080 4.372421 2.599208 1.535558 0.000000 5.724950 5.100912 7.020811 6.416077 1.531508 2.517808 3.922859 0.000000 3.550509 2.871195 5.631834 5.824620 1.510222 2.528744 3.109822 2.481111 0.000000 5.641386 5.845680 3.550036 2.870329 3.082662 2.534072 1.502096 4.463734 3.701075 0.000000 2.298868 2.407383 4.942542 5.561536 2.508943 3.591004 3.774770 3.521041 1.340048 3.959764 0.000000 4.954836 5.585479 2.298976 2.407068 3.752416 3.591957 2.501837 5.222886 3.960083 1.339521 3.762159 0.000000 1.353209 1.219340 5.609912 6.663954 3.857765 4.798463 4.837100 4.730727 2.436676 5.130635 1.474508 4.737157 0.000000 5.606870 6.673730 1.353213 1.219287 4.804553 4.806554 3.849797 6.154609 5.117875 2.436087 4.721867 1.474440 5.682476 0.000000 4.766436 4.862471 4.923114 4.367384 1.097411 2.164569 2.839577 2.127557 2.147376 2.744358 2.618998 3.268156 4.089442 4.056743 0.000000 6.160451 5.103304 6.708793 6.211531 2.176043 1.098106 2.149891 2.764364 2.781560 3.460195 4.011387 4.469737 5.005493 5.779913 3.073534 0.000000 6.732414 6.203849 6.205575 5.162887 2.162655 1.098627 2.152038 2.695189 3.463547 2.806243 4.491422 4.041681 5.789806 5.054220 2.495056 1.755463 0.000000 6.672895 6.144715 5.429001 4.829019 3.520530 2.153002 1.096941 4.668577 4.100772 2.118275 4.838604 3.184515 5.823976 4.429858 3.810522 2.457037 2.432619 0.000000 5.015721 4.473617 4.780487 4.870759 2.908128 2.167100 1.096732 4.301071 2.849575 2.152732 3.369846 2.630947 4.160960 4.100734 3.284758 2.453016 3.058056 1.753566 0.000000 6.111401 5.071939 7.820559 7.308266 2.186621 2.785215 4.248841 1.095938 2.764328 5.087261 3.971169 5.901276 4.964390 6.975133 3.059286 2.580158 3.049009 4.865637 4.503870 0.000000 5.441805 5.010285 7.222426 6.756641 2.179459 3.482145 4.760181 1.095809 2.722941 5.122545 3.454172 5.682967 4.571608 6.482415 2.475971 3.776279 3.709425 5.607502 5.037971 1.772024 0.000000 6.655143 6.163941 7.309212 6.360424 2.175094 2.759468 4.188628 1.095469 3.441908 4.592371 4.431495 5.503681 5.731213 6.303716 2.458128 3.114937 2.477355 4.791386 4.799227 1.771459 1.768529 0.000000 3.950602 2.581057 6.512695 6.772541 2.220529 2.857218 3.504836 2.831707 1.087807 4.417766 2.109013 4.755889 2.644069 6.025441 3.103656 2.673047 3.843217 4.334971 3.078632 2.675669 3.151059 3.850016 0.000000 6.515113 6.784000 3.953231 2.584035 3.467954 2.872980 2.209642 4.623945 4.408822 1.087167 4.747793 2.110227 6.029526 2.646867 2.975516 3.863888 2.715014 2.535943 3.103273 5.329775 5.303418 4.494108 5.164769 0.000000 2.450466 3.335447 4.192340 4.789744 2.755353 3.887195 3.948979 3.809863 2.119175 3.717179 1.084560 3.334679 2.209823 4.010906 2.405510 4.546158 4.629584 5.042428 3.729482 4.498190 3.656710 4.548801 3.082553 4.393891 0.000000 4.219630 4.828020 2.450840 3.335358 3.939685 3.878785 2.750598 5.461693 3.729151 2.118725 3.348632 1.084632 4.041422 2.209930 3.644714 4.586599 4.562540 3.484387 2.420746 6.028844 5.866026 5.932178 4.411488 3.083129 3.084702 0.000000 0.981072 2.419873 5.930881 7.475071 5.686319 6.632822 6.457541 6.559656 4.346271 6.502920 3.182840 5.773060 1.946396 6.418421 5.718411 6.902771 7.604632 7.424629 5.715903 6.854500 6.255742 7.529454 4.575590 7.416204 3.429441 4.948958 0.000000 5.922478 7.480754 0.981058 2.420036 6.427754 6.639247 5.679048 7.744969 6.488002 4.345746 5.754412 3.182910 6.413873 1.946425 5.624022 7.586537 6.954772 6.275187 5.732000 8.602547 7.888511 7.966538 7.408572 4.578523 4.915678 3.429796 6.581924 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6729911 0.4098204 0.2897152</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <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>
                        <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">13  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">14  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">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                     </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="168">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="168">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="168">1.13230 0.85941 0.95334 0.86911 1.22231 1.01178 1.24271 0.44234 0.19694 0.47431 1.13246 0.85923 0.97360 0.83201 1.06728 1.29165 1.04782 0.26901 0.45244 0.30585 1.13230 0.85941 0.95337 0.86885 1.19625 1.05191 1.22862 0.41295 0.24208 0.45862 1.13246 0.85923 0.97366 0.83134 1.10040 1.23771 1.06873 0.29956 0.40113 0.32707 1.17427 0.81409 0.72734 0.56512 0.88708 0.87746 0.88073 0.08163 0.04230 0.07285 1.17429 0.81420 0.72639 0.62377 0.89523 0.88569 0.88298 0.15353 0.15383 0.11458 1.17422 0.81417 0.72467 0.65476 0.88385 0.91854 0.89456 0.11195 0.16107 0.13967 1.17422 0.81429 0.72614 0.69829 0.91216 0.89821 0.91149 0.19142 0.18897 0.20722 1.17450 0.81394 0.76637 0.48175 0.84597 0.93632 0.78787 0.13877 -0.00031 0.16849 1.17449 0.81399 0.76637 0.48003 0.84311 0.95238 0.77631 0.11682 0.02474 0.15383 1.17435 0.81406 0.75742 0.51616 0.87275 0.91904 0.84806 0.18223 0.04632 0.21805 1.17436 0.81407 0.75860 0.50276 0.86206 0.94561 0.83109 0.17186 0.05398 0.21358 1.17454 0.81399 0.80924 0.18373 0.85007 0.84547 0.79395 0.13021 0.11615 0.13711 1.17454 0.81400 0.80975 0.18089 0.86705 0.81036 0.81206 0.14198 0.08872 0.15356 0.52040 0.24224 0.51726 0.26923 0.51740 0.27231 0.51383 0.26795 0.51689 0.25295 0.51411 0.27299 0.51359 0.25310 0.51440 0.26259 0.51610 0.20331 0.51642 0.21214 0.51414 0.21805 0.51403 0.21942 0.47972 0.14369 0.47973 0.14369</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0777 0.4861 0.0164</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.4925</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.6704 -67.3070 -84.2423</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.3859 -5.6305 -3.6506</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.5972 15.7663 -1.1691 -4.3859 -5.6305 -3.6506</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">15.0170 -60.5301 -2.3851 -1.3212 -41.9872 7.3530 4.9605 -3.2593 2.2087 -6.7638</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3004.6896 -1453.0706 -414.5594 -130.1223 -105.0519 109.3383 -19.5357 7.0968 -13.4806 -516.8614 -562.7325 -343.9418 -75.9705 43.2207 -9.4285</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="-2.637027"
                                 y3="-2.88338"
                                 z3="0.270747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.830498"
                                 y3="-1.285497"
                                 z3="-0.929911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.514615"
                                 y3="-2.165397"
                                 z3="0.243438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.207181"
                                 y3="-0.02387"
                                 z3="0.837808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.921571"
                                 y3="1.726466"
                                 z3="0.609071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.201872"
                                 y3="2.443266"
                                 z3="-0.57327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.69271"
                                 y3="1.506417"
                                 z3="-1.433993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.680402"
                                 y3="2.764352"
                                 z3="1.481414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.890315"
                                 y3="0.688533"
                                 z3="0.09283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.874978"
                                 y3="0.968951"
                                 z3="-0.668516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.855013"
                                 y3="-0.642921"
                                 z3="0.379137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.191305"
                                 y3="-0.348773"
                                 z3="-0.525533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.870253"
                                 y3="-1.566849"
                                 z3="-0.170058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.384374"
                                 y3="-0.763835"
                                 z3="0.242511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.155852"
                                 y3="1.228137"
                                 z3="1.235796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.961623"
                                 y3="2.915455"
                                 z3="-1.227841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.416568"
                                 y3="3.264799"
                                 z3="-0.159289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.070217"
                                 y3="2.095719"
                                 z3="-2.295867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.089556"
                                 y3="0.676828"
                                 z3="-1.846419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.454044"
                                 y3="3.289766"
                                 z3="0.890071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.179041"
                                 y3="2.277824"
                                 z3="2.337967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.978377"
                                 y3="3.522478"
                                 z3="1.874819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.699213"
                                 y3="1.050578"
                                 z3="-0.563591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.537212"
                                 y3="1.706181"
                                 z3="-0.18648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.085786"
                                 y3="-1.081343"
                                 z3="1.02359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.586099"
                                 y3="-1.146087"
                                 z3="-0.969221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.334966"
                                 y3="-3.479515"
                                 z3="-0.114277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.324537"
                                 y3="-2.412385"
                                 z3="0.766667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10459999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14O4/c1-8(6-7-10(13)14)4-2-3-5-9(11)12/h3,5-8,11,13H,2,4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,10,6,12,9,11,5,14,13,3,4,1,2/CRV:3.3,5.3,6.3,7.3,9.3,10.3,12.1,14.1/rA:28OO1OO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s9;s10;s1s2s11;s3s4s12;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s11;s12;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.327914 0.000000 6.193460 7.490104 0.000000 7.439190 8.325912 2.327887 0.000000 4.930308 4.461193 5.912701 5.424029 0.000000 5.917391 5.215150 5.976543 5.245727 1.558749 0.000000 5.767461 5.339316 4.925357 4.455824 2.613127 1.555251 0.000000 5.854719 5.180606 7.267958 6.546147 1.553710 2.551641 3.964046 0.000000 3.653464 2.950780 6.113989 6.184009 1.510720 2.524602 3.110007 2.506243 0.000000 6.006735 6.140303 3.652972 2.948538 3.166504 2.548722 1.507509 4.526189 3.851715 0.000000 2.375490 2.455412 5.582943 6.110957 2.556986 3.628293 3.794468 3.585390 1.362347 4.196253 0.000000 5.510996 6.107625 2.375413 2.455202 3.909467 3.677643 2.552022 5.358124 4.256523 1.362682 4.156637 0.000000 1.407820 1.256426 6.426180 7.313457 3.905167 4.833618 4.872085 4.785646 2.473083 5.403329 1.478503 5.218184 0.000000 6.383615 7.328102 1.407600 1.256558 4.987698 4.879770 3.899970 6.295628 5.473035 2.472002 5.242562 1.478371 6.319447 0.000000 4.898176 4.950925 5.096389 4.556531 1.107900 2.179765 2.815186 2.178196 2.146137 2.796043 2.668684 3.331377 4.142022 4.181838 0.000000 6.219264 5.095802 6.929389 6.294687 2.188503 1.108444 2.182821 2.807052 2.750604 3.485403 4.005318 4.592317 4.985261 5.881055 3.092866 0.000000 6.878189 6.271891 6.264752 5.116473 2.178867 1.108496 2.189299 2.709176 3.467336 2.767163 4.551951 4.042490 5.843640 5.019881 2.534151 1.778554 0.000000 6.717336 6.108638 5.529942 4.914583 3.541501 2.169410 1.110232 4.720257 4.055958 2.136707 4.817963 3.219699 5.784529 4.469422 3.837785 2.437421 2.521700 0.000000 4.959005 4.478563 4.916988 4.964966 2.855441 2.196848 1.105490 4.308709 2.771410 2.158824 3.236694 2.685879 4.074892 4.158721 3.140735 2.549327 3.106595 1.782400 0.000000 6.206834 5.112728 8.111833 7.440083 2.207112 2.816062 4.299263 1.106467 2.778452 5.153233 4.010726 6.068127 4.988368 7.137096 3.106690 2.617820 3.056500 4.898608 4.559136 0.000000 5.578637 5.109168 7.519773 6.952129 2.207784 3.523048 4.803093 1.104099 2.765836 5.214131 3.531680 5.847954 4.642141 6.677890 2.531781 3.821475 3.734648 5.662443 5.021833 1.787752 0.000000 6.808759 6.254417 7.429691 6.367259 2.197955 2.785821 4.219629 1.105605 3.469634 4.596813 4.511775 5.549338 5.801894 6.330127 2.519702 3.161528 2.479892 4.860761 4.804770 1.789268 1.790325 0.000000 4.021942 2.621305 7.043114 7.128579 2.234272 2.859438 3.531364 2.856054 1.102852 4.576122 2.114084 5.086924 2.652367 6.399369 3.120578 2.634049 3.843738 4.278049 3.092340 2.680896 3.193079 3.875231 0.000000 6.931514 7.074642 4.016125 2.613625 3.549154 2.862776 2.235706 4.657238 4.551551 1.102008 5.012968 2.111266 6.320893 2.646260 3.082855 3.845599 2.631950 2.598717 3.131451 5.345965 5.379838 4.461755 5.290763 0.000000 2.494085 3.375098 4.790356 5.400765 2.842988 3.969148 3.987388 3.918232 2.155467 3.979077 1.095099 3.698076 2.201098 4.548981 2.498701 4.588982 4.748180 5.075516 3.565045 4.582199 3.769190 4.683086 3.109240 4.728708 0.000000 4.731860 5.418533 2.495739 3.375618 4.126860 4.029525 2.837240 5.653952 4.071760 2.155750 3.729946 1.094917 4.546953 2.201864 3.678782 4.801447 4.634620 3.540540 2.516373 6.281442 6.069344 6.038261 4.832573 3.106885 3.333835 0.000000 0.995358 2.392598 6.983669 8.350564 5.783593 6.716122 6.543955 6.653547 4.416167 6.873103 3.237280 6.364773 1.969101 7.256152 5.838788 6.911470 7.717629 7.432914 5.657106 6.899848 6.363695 7.651008 4.596500 7.834483 3.479192 5.512957 0.000000 6.995080 8.405525 0.995362 2.392454 6.684054 6.772087 5.778415 7.960450 6.978118 4.415147 6.439567 3.237121 7.304615 1.968848 5.792009 7.765786 6.954138 6.347654 5.857177 8.858833 8.170898 8.035639 7.943221 4.589728 5.577570 3.480785 7.783496 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7019662 0.3408933 0.2578841</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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 6328 NPrTT= 32214 LenC2= 5718 LenP2D= 19024.</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= 168 RedAO= T EigKep= 2.24D-03 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28.</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">-689.103508541914</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.065232238819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.038276303095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.330010660137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.264778421318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.334544079573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004533419436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.472324287625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137780208052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.477605082999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005280795374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.477876445061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000271362062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.477996521754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000120076693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.478002074570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005552816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.478004203849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002129279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.478004079520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000124329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.478004365497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000285976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.478004391775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.478004406972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.478004407214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.478004407239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.478004407239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-689.478004407</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.871416996401e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.343826006873e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.101739107055e+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=103288920.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105294 IEndB=      105294 NGot=   983040000 MDV=   882164401</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   882164401 LenY=   882135736</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=  14196 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">-3.05527797e-02 1.91242370e-01 6.45358594e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 8 8 8 6 6 6 6 6 6 6 6 6 6 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">0.012225337 -0.031875320 0.014953974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043637405 0.003961821 -0.034781925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003974597 -0.036806394 -0.004217350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039871012 0.024279825 0.031184805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003404584 0.000165508 -0.002187628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001635650 0.003182788 -0.000153166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001051886 -0.004178954 -0.001291628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003602182 0.003231427 0.004218290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012491699 0.020315500 0.001996163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012269107 0.016695248 -0.009687001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003256929 -0.008459920 -0.000700983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005251662 -0.007859588 0.003537813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034051411 0.022576358 0.023926884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037261362 0.005823323 -0.028831708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005240677 -0.005323894 0.001242890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005676485 0.002680966 -0.003203816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002340371 0.005205796 0.004425496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002626215 0.006349276 -0.005465898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002225451 -0.005780405 -0.001768476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004946503 0.002933993 -0.003693745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003104724 -0.002391557 0.004255760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003970851 0.005330404 0.002057886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007100764 0.000563145 -0.005607381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006714429 0.002820921 0.006140440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004235089 -0.004098877 0.003463045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002826870 -0.005628041 -0.002072708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007252585 -0.008683639 -0.004299490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008833259 -0.005029708 0.006559456</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043637405</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013752918</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">-689.491497122825</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.491529344457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032221632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.491529002135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000342322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.491529529369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000527234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.491529603499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.491529614512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.491529614842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.491529614878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.491529614889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-689.491529615</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">6.862020239473e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.294238717193e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.077463156271e+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=103288920.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105294 IEndB=      105294 NGot=   983040000 MDV=   882164401</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   882164401 LenY=   882135736</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=  14196 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="168">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="168">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="168">-18.809108 -18.808978 -18.762805 -18.762645 -10.036921 -10.036791 -9.935795 -9.933516 -9.925895 -9.924261 -9.924239 -9.918377 -9.917317 -9.899808 -1.012195 -1.012092 -0.931814 -0.931671 -0.771978 -0.745262 -0.711269 -0.679025 -0.618066 -0.613377 -0.571668 -0.538545 -0.510231 -0.501007 -0.465495 -0.453518 -0.433734 -0.418934 -0.409675 -0.407364 -0.395762 -0.393788 -0.391686 -0.389160 -0.359723 -0.356394 -0.344046 -0.341790 -0.334072 -0.323556 -0.317163 -0.305354 -0.302121 -0.275529 -0.274720 -0.251531 -0.244750 -0.233530 -0.233371 -0.093211 -0.092944 0.017871 0.022312 0.041621 0.041987 0.075158 0.083598 0.095738 0.108003 0.111623 0.114924 0.121544 0.128246 0.143283 0.145616 0.151635 0.158150 0.165415 0.174928 0.176041 0.183991 0.188767 0.207215 0.215934 0.223678 0.234230 0.238253 0.254295 0.264343 0.274240 0.275509 0.279478 0.292684 0.302273 0.323575 0.328881 0.338763 0.343253 0.357007 0.360060 0.370685 0.381375 0.399280 0.400120 0.409877 0.422179 0.436126 0.439110 0.449982 0.466132 0.476907 0.481104 0.505247 0.511260 0.535580 0.549104 0.565400 0.570697 0.597048 0.616743 0.630235 0.648198 0.656490 0.663947 0.693647 0.746375 0.748137 0.753461 0.765961 0.769545 0.775820 0.808949 0.814300 0.820183 0.844266 0.867341 0.918909 0.930038 0.939421 0.972852 0.981163 1.007505 1.038891 1.046619 1.055361 1.094227 1.117488 1.144538 1.170617 1.219123 1.228542 1.302069 1.316510 1.336254 1.380142 1.397373 1.557803 1.559550 1.707415 1.714529 22.315659 22.335566 22.467122 22.490876 22.550727 22.599970 22.645447 22.663069 22.692853 22.712473 41.453465 41.454245 41.535649 41.536878</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="168">29.116270 29.116277 29.117411 29.117421 15.958007 15.958090 15.956082 15.955356 15.958269 15.954612 15.954496 15.956997 15.958179 15.956981 2.507508 2.507448 2.849224 2.849019 1.399468 1.566604 1.578882 1.507570 1.565592 1.691102 1.628999 1.603029 1.366569 1.310075 1.431612 1.596541 1.298873 1.728171 1.946376 1.590713 1.474665 1.566672 1.496066 1.305836 1.368813 1.339826 1.438332 1.919026 1.940579 1.513296 1.246524 1.326936 1.210923 2.293371 2.336749 1.456791 1.444873 2.433169 2.430739 1.808194 1.823909 1.922305 1.991732 1.560440 1.570744 1.034903 1.081588 1.159155 1.248161 1.026340 1.228553 1.260904 1.374771 1.871797 2.307953 1.692891 1.776861 1.514674 1.131168 1.423259 1.104217 1.326967 1.416158 1.301884 1.470546 1.546637 1.333352 1.504165 1.479220 1.507080 1.345934 1.422099 1.335710 1.348517 1.410912 1.860863 1.876491 1.563873 1.644905 1.793817 1.594736 2.155872 2.337149 1.953913 2.169272 1.684137 1.617889 2.854031 2.093100 1.660485 2.800049 1.650744 1.884287 2.096943 1.983831 3.002809 2.057317 3.226993 2.484874 2.424581 2.203106 2.237595 2.619703 2.521167 2.182395 2.753789 2.791748 2.475425 2.672895 2.692818 2.662764 2.676488 2.714264 2.990820 2.926582 2.963234 2.998203 3.036807 2.888049 2.796542 2.985222 2.868027 2.729006 2.860573 2.624711 2.626883 2.670079 2.666805 2.694242 2.689747 2.730387 2.762479 2.775013 2.779110 2.852765 2.869900 4.865308 4.854093 5.166379 5.132577 57.406419 57.405695 57.406561 57.395021 57.398033 57.404155 57.389526 57.377399 57.393943 57.396076 105.854852 105.854949 105.842250 105.842298</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.862020239473D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1307S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
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                           <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>
                           <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">13  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">14  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">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="168">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="168">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="168">1.13239 0.85935 0.95530 0.89296 1.19491 1.00779 1.23613 0.42844 0.23740 0.48322 1.13254 0.85917 0.97694 0.85005 1.06011 1.27897 1.03525 0.28223 0.45787 0.32000 1.13239 0.85935 0.95535 0.89268 1.15450 1.06198 1.22238 0.38320 0.29808 0.46770 1.13254 0.85917 0.97693 0.84993 1.10854 1.20881 1.05696 0.32160 0.39161 0.34785 1.17431 0.81410 0.72583 0.58291 0.88045 0.87369 0.87306 0.08562 0.05513 0.06949 1.17434 0.81422 0.72537 0.63997 0.89073 0.87738 0.87412 0.15433 0.15009 0.11434 1.17425 0.81419 0.72336 0.66863 0.87489 0.91512 0.88942 0.10536 0.16811 0.13958 1.17426 0.81432 0.72507 0.70967 0.90945 0.88763 0.90358 0.19613 0.18527 0.20180 1.17454 0.81396 0.76699 0.49273 0.84673 0.92833 0.77324 0.12529 -0.00128 0.16700 1.17454 0.81403 0.76713 0.49151 0.84870 0.94396 0.75520 0.09357 0.03061 0.15535 1.17438 0.81411 0.75601 0.52439 0.86602 0.91631 0.83971 0.17964 0.04282 0.22025 1.17438 0.81412 0.75711 0.51308 0.85666 0.94460 0.81954 0.15737 0.06332 0.21652 1.17467 0.81399 0.80975 0.23217 0.84600 0.81162 0.77561 0.12886 0.10351 0.14248 1.17468 0.81400 0.81024 0.22922 0.86507 0.78222 0.78606 0.13827 0.07787 0.15842 0.51516 0.25057 0.51285 0.27729 0.51284 0.27729 0.50728 0.27235 0.51173 0.25573 0.50960 0.27866 0.50991 0.25720 0.50993 0.26907 0.50974 0.22181 0.50984 0.23121 0.50916 0.22771 0.50922 0.22901 0.47402 0.14874 0.47402 0.14872</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.427882 -0.253143 -0.427601 -0.253939 -0.134590 -0.414905 -0.472910 -0.707178 -0.087533 -0.074611 -0.333644 -0.316721 0.161330 0.163961 0.234272 0.209856 0.209876 0.220372 0.232543 0.211747 0.232889 0.221002 0.268453 0.258951 0.263125 0.261776 0.377239 0.377264</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">-8.02264066e-02 4.41818301e-01 -1.61048844e-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">-0.2039 1.1230 -0.0409</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1421</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.0240 -71.3882 -84.1462</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.4162 -5.2217 -2.8267</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.1712 13.4646 0.7066 -4.4162 -5.2217 -2.8267</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">21.7836 -44.7960 0.5510 -11.7396 -57.8122 13.9581 7.6932 -5.5718 -2.0062 -12.9375</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3565.7840 -1453.7405 -420.3946 -191.4770 -118.8283 101.1338 -15.1089 -17.6056 -32.9757 -582.4076 -659.4966 -329.4691 -88.5425 46.9358 -25.8393</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">-689.4915296</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.928E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.149E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-10.535915,10.0105644,0.5253506,-3.2833601,-3.8822023,-2.1015584</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H14O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0802264 0.4418183 -0.0161049</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="-2.63702697"
                        y3="-2.88338049"
                        z3="0.27074662">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000023553 0.000063615 -0.000025356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000111027 0.000036421 -0.000077310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000005243 0.000067455 0.000009636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000072285 0.000070286 0.000072636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000002633 0.000020037 0.000007247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000019283 -0.000016826 -0.000013897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000030042 0.000012600 0.000016851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000866 0.000005160 0.000017385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000808 -0.000013099 0.000013779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000003492 -0.000005219 -0.000006188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000007042 0.000029919 -0.000010266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000006569 0.000034528 0.000000578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000147746 -0.000103080 0.000112679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000067665 -0.000161593 -0.000130856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001919 -0.000004276 -0.000000423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001701 0.000000811 0.000005441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000346 0.000002049 0.000000884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005915 0.000001834 -0.000003365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004574 0.000004166 0.000002789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006997 -0.000005381 0.000000716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007821 0.000000176 -0.000000002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002941 -0.000006287 0.000001743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005960 -0.000000514 0.000004566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003744 -0.000008331 0.000008206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000005257 -0.000008897 -0.000001529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002215 -0.000008663 0.000004752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000009198 -0.000000939 -0.000004249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003841 -0.000005953 -0.000006444</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.83049788"
                        y3="-1.28549667"
                        z3="-0.92991094"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.51461547"
                        y3="-2.16539675"
                        z3="0.24343764"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.20718092"
                        y3="-0.02387005"
                        z3="0.83780846"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.921571"
                        y3="1.7264659"
                        z3="0.60907096"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.20187194"
                        y3="2.44326637"
                        z3="-0.57326974"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.69271032"
                        y3="1.50641738"
                        z3="-1.43399256"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.6804016"
                        y3="2.76435211"
                        z3="1.48141429"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.89031454"
                        y3="0.68853278"
                        z3="0.09283023"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.8749782"
                        y3="0.96895088"
                        z3="-0.66851596"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.85501282"
                        y3="-0.64292148"
                        z3="0.3791368"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.19130457"
                        y3="-0.3487729"
                        z3="-0.5255326"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.87025346"
                        y3="-1.56684902"
                        z3="-0.1700577"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.38437404"
                        y3="-0.76383497"
                        z3="0.24251096"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.15585229"
                        y3="1.22813696"
                        z3="1.23579629"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.96162336"
                        y3="2.91545532"
                        z3="-1.22784146"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.41656768"
                        y3="3.26479886"
                        z3="-0.15928932"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.07021712"
                        y3="2.0957191"
                        z3="-2.29586691"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.08955606"
                        y3="0.67682841"
                        z3="-1.84641865"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.45404399"
                        y3="3.28976602"
                        z3="0.89007051"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.1790411"
                        y3="2.27782421"
                        z3="2.33796727"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.97837662"
                        y3="3.52247826"
                        z3="1.87481918"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.69921272"
                        y3="1.05057816"
                        z3="-0.56359125"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.53721243"
                        y3="1.70618096"
                        z3="-0.18647955"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.08578642"
                        y3="-1.08134264"
                        z3="1.02358956"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.58609865"
                        y3="-1.14608674"
                        z3="-0.96922149"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.33496579"
                        y3="-3.47951489"
                        z3="-0.11427746"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.32453705"
                        y3="-2.41238507"
                        z3="0.76666682"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.10459999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14O4/c1-8(6-7-10(13)14)4-2-3-5-9(11)12/h3,5-8,11,13H,2,4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,10,6,12,9,11,5,14,13,3,4,1,2/CRV:3.3,5.3,6.3,7.3,9.3,10.3,12.1,14.1/rA:28OO1OO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s9;s10;s1s2s11;s3s4s12;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s11;s12;s1;s3;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000172374</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Sep-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H14O4)]</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="-2.63703"
                        y3="-2.88338"
                        z3="0.27075"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.8305"
                        y3="-1.2855"
                        z3="-0.92991"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.51462"
                        y3="-2.1654"
                        z3="0.24344"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.20718"
                        y3="-0.02387"
                        z3="0.83781"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.92157"
                        y3="1.72647"
                        z3="0.60907"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.20187"
                        y3="2.44327"
                        z3="-0.57327"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.69271"
                        y3="1.50642"
                        z3="-1.43399"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.6804"
                        y3="2.76435"
                        z3="1.48141"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.89032"
                        y3="0.68853"
                        z3="0.09283"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.87498"
                        y3="0.96895"
                        z3="-0.66852"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.85501"
                        y3="-0.64292"
                        z3="0.37914"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.19131"
                        y3="-0.34877"
                        z3="-0.52553"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.87025"
                        y3="-1.56685"
                        z3="-0.17006"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.38437"
                        y3="-0.76384"
                        z3="0.24251"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.15585"
                        y3="1.22814"
                        z3="1.2358"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.96162"
                        y3="2.91546"
                        z3="-1.22784"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.41657"
                        y3="3.2648"
                        z3="-0.15929"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.07022"
                        y3="2.09572"
                        z3="-2.29587"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.08956"
                        y3="0.67683"
                        z3="-1.84642"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.45404"
                        y3="3.28977"
                        z3="0.89007"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.17904"
                        y3="2.27782"
                        z3="2.33797"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.97838"
                        y3="3.52248"
                        z3="1.87482"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.69921"
                        y3="1.05058"
                        z3="-0.56359"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.53721"
                        y3="1.70618"
                        z3="-0.18648"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.08579"
                        y3="-1.08134"
                        z3="1.02359"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.5861"
                        y3="-1.14609"
                        z3="-0.96922"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.33497"
                        y3="-3.47952"
                        z3="-0.11428"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.32454"
                        y3="-2.41239"
                        z3="0.76667"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <formula concise="C 10 H 14 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.10459999999995</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/C10H14O4/c1-8(6-7-10(13)14)4-2-3-5-9(11)12/h3,5-8,11,13H,2,4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,10,6,12,9,11,5,14,13,3,4,1,2/CRV:3.3,5.3,6.3,7.3,9.3,10.3,12.1,14.1/rA:28OO1OO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s9;s10;s1s2s11;s3s4s12;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s11;s12;s1;s3;/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-11237.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=000172374-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">000172374</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 16 16 12 12 12 12 12 12 12 12 12 12 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="28">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 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="28">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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">0.000164 0.000057 0.030609 0.010761</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">-2.379991e-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">841.0820114303</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">53</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="-2.637027"
                                 y3="-2.88338"
                                 z3="0.270747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.830498"
                                 y3="-1.285497"
                                 z3="-0.929911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.514615"
                                 y3="-2.165397"
                                 z3="0.243438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.207181"
                                 y3="-0.02387"
                                 z3="0.837808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.921571"
                                 y3="1.726466"
                                 z3="0.609071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.201872"
                                 y3="2.443266"
                                 z3="-0.57327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.69271"
                                 y3="1.506417"
                                 z3="-1.433993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.680402"
                                 y3="2.764352"
                                 z3="1.481414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.890315"
                                 y3="0.688533"
                                 z3="0.09283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.874978"
                                 y3="0.968951"
                                 z3="-0.668516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.855013"
                                 y3="-0.642921"
                                 z3="0.379137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.191305"
                                 y3="-0.348773"
                                 z3="-0.525533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.870253"
                                 y3="-1.566849"
                                 z3="-0.170058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.384374"
                                 y3="-0.763835"
                                 z3="0.242511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.155852"
                                 y3="1.228137"
                                 z3="1.235796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.961623"
                                 y3="2.915455"
                                 z3="-1.227841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.416568"
                                 y3="3.264799"
                                 z3="-0.159289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.070217"
                                 y3="2.095719"
                                 z3="-2.295867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.089556"
                                 y3="0.676828"
                                 z3="-1.846419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.454044"
                                 y3="3.289766"
                                 z3="0.890071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.179041"
                                 y3="2.277824"
                                 z3="2.337967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.978377"
                                 y3="3.522478"
                                 z3="1.874819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.699213"
                                 y3="1.050578"
                                 z3="-0.563591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.537212"
                                 y3="1.706181"
                                 z3="-0.18648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.085786"
                                 y3="-1.081343"
                                 z3="1.02359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.586099"
                                 y3="-1.146087"
                                 z3="-0.969221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.334966"
                                 y3="-3.479515"
                                 z3="-0.114277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.324537"
                                 y3="-2.412385"
                                 z3="0.766667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10459999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14O4/c1-8(6-7-10(13)14)4-2-3-5-9(11)12/h3,5-8,11,13H,2,4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,10,6,12,9,11,5,14,13,3,4,1,2/CRV:3.3,5.3,6.3,7.3,9.3,10.3,12.1,14.1/rA:28OO1OO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s9;s10;s1s2s11;s3s4s12;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s11;s12;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.327914 0.000000 6.193460 7.490104 0.000000 7.439189 8.325912 2.327888 0.000000 4.930308 4.461193 5.912701 5.424029 0.000000 5.917390 5.215150 5.976543 5.245727 1.558749 0.000000 5.767461 5.339316 4.925357 4.455824 2.613127 1.555251 0.000000 5.854718 5.180606 7.267958 6.546147 1.553710 2.551641 3.964046 0.000000 3.653464 2.950780 6.113989 6.184009 1.510720 2.524602 3.110007 2.506243 0.000000 6.006734 6.140303 3.652972 2.948538 3.166503 2.548722 1.507509 4.526189 3.851716 0.000000 2.375490 2.455413 5.582943 6.110957 2.556986 3.628292 3.794468 3.585389 1.362346 4.196253 0.000000 5.510997 6.107625 2.375413 2.455202 3.909468 3.677643 2.552022 5.358125 4.256524 1.362682 4.156638 0.000000 1.407820 1.256426 6.426179 7.313457 3.905167 4.833618 4.872084 4.785646 2.473082 5.403329 1.478503 5.218184 0.000000 6.383615 7.328102 1.407601 1.256558 4.987698 4.879770 3.899970 6.295629 5.473036 2.472002 5.242563 1.478371 6.319446 0.000000 4.898175 4.950926 5.096388 4.556531 1.107900 2.179765 2.815186 2.178196 2.146137 2.796042 2.668683 3.331377 4.142022 4.181838 0.000000 6.219263 5.095803 6.929389 6.294686 2.188503 1.108444 2.182820 2.807051 2.750604 3.485402 4.005317 4.592317 4.985261 5.881054 3.092865 0.000000 6.878189 6.271891 6.264752 5.116473 2.178867 1.108497 2.189299 2.709176 3.467336 2.767163 4.551951 4.042490 5.843640 5.019881 2.534151 1.778554 0.000000 6.717335 6.108639 5.529942 4.914582 3.541501 2.169410 1.110232 4.720257 4.055958 2.136707 4.817963 3.219699 5.784529 4.469422 3.837784 2.437421 2.521700 0.000000 4.959005 4.478563 4.916988 4.964966 2.855442 2.196848 1.105490 4.308710 2.771410 2.158824 3.236694 2.685879 4.074892 4.158721 3.140735 2.549327 3.106596 1.782400 0.000000 6.206833 5.112728 8.111833 7.440083 2.207112 2.816062 4.299264 1.106467 2.778452 5.153233 4.010725 6.068127 4.988368 7.137096 3.106691 2.617820 3.056500 4.898608 4.559136 0.000000 5.578636 5.109168 7.519773 6.952129 2.207783 3.523048 4.803093 1.104098 2.765836 5.214131 3.531680 5.847954 4.642141 6.677890 2.531781 3.821474 3.734648 5.662443 5.021833 1.787752 0.000000 6.808758 6.254417 7.429691 6.367259 2.197955 2.785821 4.219629 1.105605 3.469634 4.596813 4.511774 5.549339 5.801893 6.330127 2.519702 3.161528 2.479892 4.860761 4.804770 1.789267 1.790325 0.000000 4.021941 2.621305 7.043114 7.128579 2.234272 2.859438 3.531364 2.856054 1.102851 4.576122 2.114083 5.086924 2.652366 6.399369 3.120578 2.634049 3.843739 4.278049 3.092340 2.680896 3.193079 3.875230 0.000000 6.931513 7.074642 4.016125 2.613626 3.549154 2.862775 2.235706 4.657238 4.551551 1.102008 5.012968 2.111266 6.320892 2.646261 3.082854 3.845598 2.631950 2.598717 3.131451 5.345965 5.379837 4.461755 5.290763 0.000000 2.494085 3.375098 4.790355 5.400765 2.842989 3.969148 3.987388 3.918232 2.155468 3.979077 1.095100 3.698076 2.201098 4.548981 2.498701 4.588982 4.748181 5.075516 3.565045 4.582199 3.769190 4.683086 3.109241 4.728707 0.000000 4.731860 5.418533 2.495738 3.375618 4.126860 4.029525 2.837241 5.653952 4.071761 2.155751 3.729946 1.094917 4.546952 2.201864 3.678781 4.801447 4.634621 3.540541 2.516374 6.281442 6.069344 6.038261 4.832574 3.106885 3.333835 0.000000 0.995359 2.392598 6.983669 8.350565 5.783593 6.716121 6.543955 6.653547 4.416167 6.873103 3.237280 6.364774 1.969102 7.256152 5.838788 6.911470 7.717629 7.432914 5.657107 6.899848 6.363695 7.651008 4.596499 7.834483 3.479193 5.512957 0.000000 6.995080 8.405525 0.995362 2.392454 6.684054 6.772087 5.778415 7.960450 6.978118 4.415147 6.439567 3.237121 7.304614 1.968848 5.792009 7.765786 6.954138 6.347654 5.857177 8.858833 8.170898 8.035639 7.943221 4.589728 5.577569 3.480784 7.783496 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H14O4</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="2.679172"
                                 y3="-2.849182"
                                 z3="-0.414825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.863887"
                                 y3="-1.264949"
                                 z3="0.812303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.484433"
                                 y3="-2.269279"
                                 z3="-0.234201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.2357"
                                 y3="-0.12552"
                                 z3="-0.743079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.857981"
                                 y3="1.729968"
                                 z3="-0.565102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.148977"
                                 y3="2.391897"
                                 z3="0.655088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.706267"
                                 y3="1.407996"
                                 z3="1.503206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.575111"
                                 y3="2.812189"
                                 z3="-1.418645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.859853"
                                 y3="0.697618"
                                 z3="-0.10382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.893107"
                                 y3="0.869502"
                                 z3="0.745568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.846967"
                                 y3="-0.62431"
                                 z3="-0.432954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.184057"
                                 y3="-0.449595"
                                 z3="0.566025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.893579"
                                 y3="-1.542778"
                                 z3="0.064025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.384383"
                                 y3="-0.865937"
                                 z3="-0.189925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.089677"
                                 y3="1.235334"
                                 z3="-1.191591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.912485"
                                 y3="2.859375"
                                 z3="1.308668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.49587"
                                 y3="3.212479"
                                 z3="0.281484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.077483"
                                 y3="1.960516"
                                 z3="2.391764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.076559"
                                 y3="0.579074"
                                 z3="1.875314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.34998"
                                 y3="3.33521"
                                 z3="-0.826787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.065308"
                                 y3="2.364882"
                                 z3="-2.301061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.84853"
                                 y3="3.56689"
                                 z3="-1.772012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.674894"
                                 y3="1.056069"
                                 z3="0.54695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.581399"
                                 y3="1.60708"
                                 z3="0.302111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.073482"
                                 y3="-1.058586"
                                 z3="-1.075114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.552311"
                                 y3="-1.247235"
                                 z3="0.970389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.398002"
                                 y3="-3.441836"
                                 z3="-0.064419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.300069"
                                 y3="-2.517103"
                                 z3="-0.748074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10459999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14O4/c1-8(6-7-10(13)14)4-2-3-5-9(11)12/h3,5-8,11,13H,2,4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,10,6,12,9,11,5,14,13,3,4,1,2/CRV:3.3,5.3,6.3,7.3,9.3,10.3,12.1,14.1/rA:28OO1OO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s9;s10;s1s2s11;s3s4s12;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s11;s12;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7019662 0.3408933 0.2578841</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= 6328 NPrTT= 32214 LenC2= 5718 LenP2D= 19024.</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= 168 RedAO= T EigKep= 2.24D-03 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 163 163 164 164 164 MxSgAt= 28 MxSgA2= 28.</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">-689.127217207353</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.029576317220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.097640890133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.308781327274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.279205010055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.361453651590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052672324316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.481550868522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120097216932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.490820564003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009269695480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.491210573125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000390009122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.491427034239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000216461114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.491437360102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010325862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.491524516140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087156038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.491524045579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000470561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.491524746769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000701189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.491524738519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000008249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.491524771777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.491524772216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.491524772249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.491524772265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-689.491524772</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.862020275318e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.294238694596e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.077463130862e+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=103289200.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105574 IEndB=      105574 NGot=   939524096 MDV=   838648217</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648217 LenY=   838619552</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=  14196 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523644 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=103191902.</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= 14196 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 7.01D-15 1.15D-09 XBig12= 3.07D+02 8.39D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 7.01D-15 1.15D-09 XBig12= 9.98D+01 2.81D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 7.01D-15 1.15D-09 XBig12= 2.94D-01 7.46D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 7.01D-15 1.15D-09 XBig12= 1.71D-04 9.88D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">44 vectors produced by pass 4 Test12= 7.01D-15 1.15D-09 XBig12= 2.00D-08 1.43D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 7.01D-15 1.15D-09 XBig12= 2.04D-12 1.54D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.01D-15 1.15D-09 XBig12= 5.69D-16 2.41D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 390 with 87 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 125.77 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">130.050 1.828 157.751 17.436 6.006 89.508</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">203.699 2.468 304.265 52.962 22.345 152.984</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">PT1216.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-24T09:23:44.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-18.80911 -18.80898 -18.76281 -18.76265 -10.03692 -10.03679 -9.93580 -9.93352 -9.92589 -9.92426 -9.92424 -9.91838 -9.91731 -9.89981 -1.01220 -1.01209 -0.93181 -0.93167 -0.77198 -0.74526 -0.71127 -0.67903 -0.61806 -0.61338 -0.57167 -0.53855 -0.51023 -0.50101 -0.46550 -0.45352 -0.43373 -0.41894 -0.40968 -0.40736 -0.39576 -0.39379 -0.39169 -0.38916 -0.35972 -0.35639 -0.34405 -0.34179 -0.33407 -0.32356 -0.31716 -0.30535 -0.30212 -0.27553 -0.27472 -0.25153 -0.24475 -0.23353 -0.23337</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="115">-0.09321 -0.09295 0.01787 0.02231 0.04162 0.04199 0.07516 0.08360 0.09575 0.10801 0.11163 0.11493 0.12154 0.12825 0.14329 0.14562 0.15163 0.15815 0.16542 0.17493 0.17604 0.18399 0.18877 0.20722 0.21594 0.22368 0.23423 0.23825 0.25429 0.26436 0.27425 0.27551 0.27948 0.29271 0.30228 0.32358 0.32888 0.33876 0.34326 0.35701 0.36006 0.37069 0.38138 0.39929 0.40012 0.40988 0.42217 0.43612 0.43911 0.44998 0.46612 0.47690 0.48110 0.50524 0.51125 0.53557 0.54910 0.56540 0.57070 0.59705 0.61675 0.63023 0.64820 0.65649 0.66395 0.69365 0.74637 0.74813 0.75345 0.76596 0.76955 0.77582 0.80895 0.81430 0.82018 0.84427 0.86734 0.91891 0.93004 0.93942 0.97286 0.98116 1.00750 1.03889 1.04664 1.05536 1.09423 1.11749 1.14454 1.17062 1.21913 1.22855 1.30207 1.31652 1.33626 1.38015 1.39738 1.55779 1.55956 1.70741 1.71453 22.31566 22.33556 22.46712 22.49087 22.55073 22.59997 22.64545 22.66307 22.69285 22.71247 41.45346 41.45424 41.53565 41.53688</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.427889 -0.253152 -0.427599 -0.253930 -0.134399 -0.414934 -0.472976 -0.707149 -0.087729 -0.074614 -0.333555 -0.316710 0.161366 0.163957 0.234242 0.209849 0.209878 0.220392 0.232561 0.211737 0.232888 0.220983 0.268469 0.258952 0.263092 0.261763 0.377240 0.377268</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.050649 -0.253152 -0.050331 -0.253930 0.099843 0.004793 -0.020022 -0.041541 0.180740 0.184337 -0.070463 -0.054947 0.161366 0.163957</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">7.09629053e-02 4.42607522e-01 2.90411715e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.30049762e+02 1.82788241e+00 1.57750782e+02 1.74361108e+01 6.00628320e+00 8.95083070e+01</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">-8.2197 -3.7727 -0.0010 -0.0006 0.0003 6.3092 17.6577 27.2999 35.0099</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">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="78">17.1266 27.2179 34.9699 51.7583 76.7969 121.5441 141.7868 148.3662 153.7507 190.0047 214.0640 226.1859 286.6045 334.9235 353.0041 374.5496 396.8807 443.0115 498.9854 513.0596 590.6479 594.5890 599.0828 602.0636 687.9040 697.9833 786.7949 846.6600 858.7178 885.2102 902.5577 915.8460 920.6470 954.7787 999.5223 1007.4736 1010.1254 1036.8186 1055.2382 1073.0766 1078.0623 1100.6212 1160.7601 1187.9555 1199.1427 1232.6604 1245.9895 1277.0251 1280.2329 1287.4395 1307.3013 1316.5476 1333.7407 1354.0150 1359.5077 1383.3804 1458.9848 1459.9606 1471.2110 1478.7499 1638.4406 1640.1484 1659.7378 1663.1375 2965.9524 2976.1659 2979.2902 2992.3917 3033.0215 3049.5110 3071.4767 3077.7326 3086.0629 3088.9108 3153.3854 3156.6002 3522.2842 3523.9684</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">7.1688 6.4031 7.0383 5.3188 5.6363 4.3355 3.5520 3.4562 2.8451 2.5869 1.1756 2.6218 2.9173 3.2104 4.5415 2.7106 2.5535 3.0686 3.0687 2.7539 1.5101 4.3115 1.4020 2.4654 2.8064 4.0165 2.1579 1.7597 2.0723 2.0858 3.0919 3.1795 1.8897 1.8052 1.2476 1.4876 1.5122 2.0617 1.9618 2.4565 1.6763 2.2022 1.9592 1.3138 1.3570 1.4526 1.5055 1.3937 1.2522 1.2445 1.6017 1.6344 1.4003 1.7512 1.6448 1.2023 1.0796 1.0988 1.0479 1.0589 8.6091 8.5959 6.2731 6.2156 1.0622 1.0376 1.0593 1.0841 1.1008 1.0973 1.0983 1.0914 1.0999 1.0910 1.0929 1.0929 1.0640 1.0640</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0012 0.0028 0.0051 0.0084 0.0196 0.0377 0.0421 0.0448 0.0396 0.0550 0.0317 0.0790 0.1412 0.2122 0.3334 0.2240 0.2370 0.3548 0.4502 0.4271 0.3104 0.8981 0.2965 0.5265 0.7824 1.1529 0.7871 0.7432 0.9003 0.9630 1.4840 1.5713 0.9437 0.9696 0.7343 0.8896 0.9091 1.3058 1.2871 1.6666 1.1478 1.5717 1.5553 1.0924 1.1497 1.3004 1.3771 1.3391 1.2092 1.2153 1.6128 1.6691 1.4676 1.8916 1.7911 1.3557 1.3540 1.3799 1.3363 1.3642 13.6165 13.6240 10.1815 10.1296 5.5056 5.4147 5.5400 5.7193 5.9662 6.0124 6.1049 6.0914 6.1717 6.1329 6.4028 6.4159 7.7777 7.7851</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.4019 0.0543 3.1069 0.3747 0.2316 0.4145 0.9721 0.0831 2.0943 0.8056 0.1277 2.0784 0.2829 2.8347 9.7446 1.7535 3.8962 2.8740 32.2787 9.2543 113.7071 33.1796 90.5013 17.3196 81.1093 49.9115 5.9580 7.8312 6.6005 14.6528 4.4067 12.4893 4.6174 101.3837 57.6668 27.4448 25.8798 226.8082 219.9370 12.3295 154.9558 5.1091 7.2389 30.2049 1.8275 1.8561 2.4983 8.2169 13.9171 9.2919 3.3678 27.5190 5.6920 18.1149 99.8222 9.0911 4.5259 15.6955 12.9028 6.2145 507.2726 12.6924 61.2839 120.5583 17.3328 22.2081 50.2682 13.7207 15.9972 30.3772 24.9833 21.9884 28.6047 10.1901 9.3371 3.4180 38.1873 39.6907</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">0.25 0.00 0.10 0.23 0.12 -0.04 -0.21 0.10 -0.13 -0.16 0.17 0.08 -0.02 -0.11 0.00 0.00 -0.11 0.02 -0.01 -0.11 0.01 -0.12 -0.10 -0.07 0.06 -0.04 -0.01 -0.06 -0.03 0.03 0.12 -0.05 0.05 -0.11 -0.01 -0.04 0.20 0.03 0.03 -0.16 0.09 -0.02 -0.02 -0.17 0.05 0.01 -0.13 0.01 0.00 -0.10 0.03 0.05 -0.14 0.05 -0.02 -0.15 -0.05 -0.13 -0.03 -0.11 -0.12 -0.10 -0.07 -0.18 -0.16 -0.07 0.08 0.03 -0.07 -0.05 0.02 0.11 0.11 -0.13 0.11 -0.12 -0.06 -0.13 0.30 0.05 0.09 -0.25 0.17 -0.11 -0.22 -0.06 0.25 0.06 0.04 -0.16 0.23 0.01 -0.27 -0.01 0.03 0.14 -0.05 -0.01 -0.01 0.02 -0.01 0.03 0.05 -0.01 0.06 -0.13 -0.01 -0.07 -0.01 0.01 -0.06 0.02 0.00 0.10 -0.10 -0.02 0.08 0.11 0.01 -0.05 -0.07 -0.01 0.03 0.10 0.02 -0.04 -0.09 -0.02 0.05 0.05 -0.02 0.00 0.01 0.00 0.07 0.09 -0.02 0.08 0.07 -0.01 0.02 -0.10 0.02 -0.13 -0.18 -0.01 -0.10 -0.17 -0.03 -0.04 0.09 0.05 -0.20 -0.05 0.01 0.23 -0.20 -0.06 0.22 0.19 0.00 -0.19 -0.19 -0.05 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                        z3="0.837808"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.921571"
                        y3="1.726466"
                        z3="0.609071"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.201872"
                        y3="2.443266"
                        z3="-0.57327"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.69271"
                        y3="1.506417"
                        z3="-1.433993"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.680402"
                        y3="2.764352"
                        z3="1.481414"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.890315"
                        y3="0.688533"
                        z3="0.09283"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.874978"
                        y3="0.968951"
                        z3="-0.668516"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.855013"
                        y3="-0.642921"
                        z3="0.379137"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.191305"
                        y3="-0.348773"
                        z3="-0.525533"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.870253"
                        y3="-1.566849"
                        z3="-0.170058"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.384374"
                        y3="-0.763835"
                        z3="0.242511"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.155852"
                        y3="1.228137"
                        z3="1.235796"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.961623"
                        y3="2.915455"
                        z3="-1.227841"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.416568"
                        y3="3.264799"
                        z3="-0.159289"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.070217"
                        y3="2.095719"
                        z3="-2.295867"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.089556"
                        y3="0.676828"
                        z3="-1.846419"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.454044"
                        y3="3.289766"
                        z3="0.890071"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.179041"
                        y3="2.277824"
                        z3="2.337967"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.978377"
                        y3="3.522478"
                        z3="1.874819"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.699213"
                        y3="1.050578"
                        z3="-0.563591"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.537212"
                        y3="1.706181"
                        z3="-0.18648"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.085786"
                        y3="-1.081343"
                        z3="1.02359"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.586099"
                        y3="-1.146087"
                        z3="-0.969221"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.334966"
                        y3="-3.479515"
                        z3="-0.114277"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.324537"
                        y3="-2.412385"
                        z3="0.766667"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.10459999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14O4/c1-8(6-7-10(13)14)4-2-3-5-9(11)12/h3,5-8,11,13H,2,4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,10,6,12,9,11,5,14,13,3,4,1,2/CRV:3.3,5.3,6.3,7.3,9.3,10.3,12.1,14.1/rA:28OO1OO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s7;s9;s10;s1s2s11;s3s4s12;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s11;s12;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
