<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220134</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Nov-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,noeigentest)</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">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.92198"
                        y3="-0.86299"
                        z3="0.27967"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.7382"
                        y3="-2.23391"
                        z3="-1.51245"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.5702"
                        y3="1.58211"
                        z3="1.12689"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.6656"
                        y3="1.34732"
                        z3="-0.93616"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.35696"
                        y3="-0.60324"
                        z3="0.00029"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.85864"
                        y3="-0.10629"
                        z3="1.35799"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.42476"
                        y3="0.44878"
                        z3="-1.10674"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.27391"
                        y3="0.4674"
                        z3="1.2214"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.83754"
                        y3="1.03114"
                        z3="-1.21103"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.3320"
                        y3="1.55881"
                        z3="0.14325"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.21826"
                        y3="-1.63315"
                        z3="-0.60164"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.22618"
                        y3="-1.64293"
                        z3="-0.2141"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.93816"
                        y3="-0.46995"
                        z3="0.0819"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.8733"
                        y3="-2.88496"
                        z3="-0.16156"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.28753"
                        y3="-0.54658"
                        z3="0.45282"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.22211"
                        y3="-2.95531"
                        z3="0.19961"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.29706"
                        y3="0.87578"
                        z3="-0.02009"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.92692"
                        y3="-1.78859"
                        z3="0.51032"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.04302"
                        y3="2.94395"
                        z3="1.23368"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.88181"
                        y3="3.89119"
                        z3="0.40223"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.81588"
                        y3="-1.56642"
                        z3="-0.30386"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.16281"
                        y3="0.66419"
                        z3="1.74775"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.83652"
                        y3="-0.92819"
                        z3="2.09745"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.11552"
                        y3="0.00097"
                        z3="-2.07284"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.67871"
                        y3="1.24929"
                        z3="-0.90996"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.60409"
                        y3="0.87783"
                        z3="2.19421"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.98664"
                        y3="-0.34338"
                        z3="0.97423"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.53451"
                        y3="0.25917"
                        z3="-1.59165"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.84746"
                        y3="1.84556"
                        z3="-1.96037"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.36633"
                        y3="1.93732"
                        z3="0.04539"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.71565"
                        y3="2.42447"
                        z3="0.45337"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.32066"
                        y3="-3.79426"
                        z3="-0.41125"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.83114"
                        y3="0.36708"
                        z3="0.7033"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.72283"
                        y3="-3.9233"
                        z3="0.23815"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.97698"
                        y3="-1.84498"
                        z3="0.79844"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.01815"
                        y3="2.93269"
                        z3="0.92725"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.13788"
                        y3="3.11366"
                        z3="2.32203"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.59324"
                        y3="4.93552"
                        z3="0.57036"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.94999"
                        y3="3.79779"
                        z3="0.63435"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.76312"
                        y3="3.68639"
                        z3="-0.67324"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
               </bondArray>
               <formula concise="C16H20O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.16879999999986</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/C16H20O4/c1-2-19-15(17)13-10-6-7-11-14(13)16(18)20-12-8-4-3-5-9-12/h6-7,10-12H,2-5,8-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,10,8,9,18,16,6,7,15,14,5,13,12,17,11,4,2,3,1/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:40OO1OO1CCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s2;s11;s12;s12;s13;s14;s3s4s13;s15s16;s3;s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s18;s19;s19;s20;s20;s20;/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-12659.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=000220134.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000220134</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">5 11 11 17 19 17 6 7 21 8 22 23 9 24 25 10 26 27 10 28 29 30 31 12 13 14 15 17 16 32 18 33 18 34 35 20 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4848 1.3657 1.2086 1.3744 1.4642 1.2084 1.5304 1.5287 1.1094 1.5332 1.1089 1.1058 1.5317 1.1088 1.1118 1.5352 1.1063 1.1074 1.5352 1.1075 1.1067 1.1058 1.107 1.4956 1.4037 1.4015 1.4015 1.4941 1.3981 1.093 1.3981 1.0923 1.398 1.0905 1.0903 1.514 1.1046 1.1056 1.0964 1.0971 1.1012</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">5 17 1 1 1 6 6 7 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 10 10 28 8 8 8 9 9 30 1 1 2 11 11 13 12 12 15 12 12 16 13 13 18 14 14 18 3 3 4 15 15 16 3 3 3 20 20 36 19 19 19 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">11 19 6 7 21 7 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 2 12 12 13 14 14 15 17 17 16 32 32 18 33 33 18 34 34 4 13 13 16 35 35 20 36 37 36 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">118.3741 117.8589 101.9285 107.4282 107.4258 113.8573 112.9263 112.3701 110.186 109.3746 110.203 110.5206 110.8635 105.5944 110.6023 109.9172 109.7287 110.5772 110.9301 104.9424 111.3144 109.6322 109.8779 110.0299 109.8387 106.0096 111.5734 109.8067 109.5215 109.8794 109.9655 105.9377 111.2826 109.9314 109.7625 109.9289 109.668 106.136 123.0209 109.5204 127.4091 122.6193 117.4819 119.8971 119.898 121.3727 118.7134 119.9825 119.6868 120.3291 119.9845 119.6124 120.4012 120.1187 119.7862 120.0951 122.4068 108.7014 128.8603 120.1099 119.8178 120.0723 110.0223 108.4315 100.5838 112.7234 113.394 110.9213 111.463 111.7137 111.117 107.7512 107.3695 107.2025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="105">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">11 11 11 5 5 19 19 17 17 17 1 1 1 7 7 7 21 21 21 1 1 1 6 6 6 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 1 1 2 2 11 11 14 14 11 11 13 13 12 12 17 17 12 12 15 15 12 12 32 32 13 13 33 33 14 14 34 34 3 3 3 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 1 1 1 3 3 3 3 3 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">5 5 5 11 11 17 17 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">6 7 21 2 12 4 13 20 36 37 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 10 28 29 10 28 29 10 28 29 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 13 14 13 14 15 17 15 17 16 32 16 32 18 33 18 33 3 4 3 4 18 34 18 34 16 35 16 35 15 35 15 35 38 39 40 38 39 40 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">163.7196 -76.3073 44.7986 -8.5453 173.8436 1.3265 179.4503 -77.014 46.6836 163.1184 169.517 47.8359 -67.8255 54.167 -67.5141 176.8246 -75.5421 162.7768 47.1154 -165.6888 71.9279 -42.9884 -53.6208 -176.0041 69.0796 76.3663 -46.0169 -160.9332 -54.7042 -176.6781 67.196 66.2939 -55.6799 -171.8059 -176.9729 61.0533 -55.0727 53.5323 -68.5442 175.521 175.5288 53.4523 -62.4825 -68.4653 169.4582 53.5234 56.4897 178.5194 -65.0952 178.2327 -59.7376 56.6479 -65.4332 56.5965 172.9819 -55.8467 -177.8778 65.7932 66.1879 -55.8432 -172.1722 -177.579 60.3898 -55.9391 -48.4947 131.9831 134.027 -45.4952 179.324 -2.1415 -1.165 177.3695 -179.76 0.701 0.7043 -178.8348 0.8451 -178.6682 -177.7282 2.7585 131.823 -50.2113 -49.6256 128.3401 0.0782 -179.9181 179.6142 -0.3821 -0.063 179.9514 179.4464 -0.5392 -0.4002 179.5853 179.5961 -0.4184 -172.3128 -51.7028 67.9703 66.5265 -172.8635 -53.1903 -60.5573 60.0527 179.7259</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">230</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 12880 NPrTT= 65460 LenC2= 11522 LenP2D= 36591.</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= 240 RedAO= T EigKep= 6.61D-04 NBF= 240</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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 13 out of a maximum of 230</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="114">0.00244 0.00504 0.00527 0.00542 0.00604 0.00803 0.00903 0.01044 0.01713 0.01773 0.01875 0.01933 0.02057 0.02080 0.02092 0.02097 0.02114 0.02117 0.02128 0.02955 0.03455 0.03738 0.03986 0.04063 0.04476 0.04761 0.04798 0.04892 0.05102 0.05499 0.05552 0.05607 0.05633 0.05821 0.05966 0.05986 0.06095 0.06538 0.07427 0.07854 0.07886 0.08043 0.08103 0.08139 0.08410 0.08578 0.11647 0.12005 0.12029 0.13581 0.13789 0.15741 0.15857 0.15939 0.15990 0.15999 0.16001 0.16016 0.16169 0.17384 0.21471 0.21985 0.22003 0.22672 0.23617 0.24049 0.24504 0.24810 0.25012 0.25322 0.25466 0.27499 0.27657 0.27885 0.28190 0.29226 0.29521 0.30235 0.31001 0.31849 0.32463 0.32682 0.32707 0.32744 0.32867 0.32879 0.32932 0.32947 0.32995 0.33054 0.33059 0.33079 0.33161 0.33402 0.33619 0.34037 0.34072 0.34474 0.34485 0.34606 0.34763 0.34944 0.38237 0.38495 0.41627 0.44392 0.45618 0.45792 0.48809 0.50028 0.52195 0.54091 0.86838 0.99061</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.91432051D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00099684 0.00000038</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000023 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="220">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="220">2.84532 2.62047 2.37386 2.64542 2.82508 2.36921 2.89847 2.90906 2.09442 2.92898 2.09342 2.08963 2.92771 2.08613 2.09075 2.92540 2.09127 2.09714 2.92485 2.09727 2.09102 2.09214 2.09694 2.84148 2.69385 2.67582 2.67992 2.83114 2.66624 2.06842 2.66544 2.06601 2.67089 2.06952 2.06948 2.89425 2.08663 2.08178 2.08991 2.08591 2.08398 2.04102 2.02756 1.85104 1.91713 1.87348 1.96442 1.93922 1.91537 1.92164 1.89784 1.91875 1.91530 1.93544 1.87393 1.91800 1.91655 1.89884 1.93325 1.92503 1.87135 1.94335 1.91179 1.91037 1.92830 1.90598 1.86221 1.94442 1.91073 1.90998 1.90657 1.92856 1.86169 1.93873 1.92196 1.90498 1.92451 1.90548 1.86660 2.16813 1.94854 2.16234 2.17092 2.02756 2.08409 2.08270 2.12112 2.07381 2.10853 2.06694 2.10769 2.10794 2.06959 2.10551 2.09080 2.09251 2.09986 2.14810 1.93953 2.19469 2.09132 2.09250 2.09924 1.93448 1.89327 1.80601 1.94213 1.95834 1.92421 1.91400 1.93759 1.93359 1.88744 1.88741 1.90252 2.77017 -1.38578 0.69588 -0.13795 3.09854 -0.03203 3.06730 -1.48650 0.65062 2.69416 3.08819 0.98927 -1.05767 0.99146 -1.10745 3.12879 -1.16458 3.01969 0.97275 -3.04986 1.10258 -0.94059 -0.99173 -3.12248 1.11754 1.17753 -0.95322 -2.99639 -0.96670 -3.10478 1.14233 1.12165 -1.01643 -3.05251 -3.09415 1.05095 -0.98513 0.96835 -1.14233 3.10623 3.08914 0.97845 -1.05617 -1.12507 3.04743 1.01281 0.96496 3.10214 -1.13695 3.09350 -1.05251 0.99160 -1.14663 0.99054 3.03464 -0.96788 -3.10358 1.13373 1.14524 -0.99046 -3.03633 -3.09503 1.05246 -0.99342 -0.76815 2.33552 2.46797 -0.71154 3.05589 -0.20009 -0.04664 2.98057 -3.07105 0.06236 0.03462 -3.11515 0.02316 -3.13605 -3.00716 0.11682 2.68368 -0.50154 -0.57173 2.52622 0.00166 3.13719 -3.13157 0.00396 0.01312 3.13798 -3.11049 0.01437 -0.02564 3.13276 3.12205 -0.00274 -3.06923 -0.98461 1.13187 1.10553 -3.09304 -0.97656 -1.05980 1.02482 3.14130</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="220">0.00030 0.00007 0.00001 -0.00009 0.00009 0.00006 0.00001 -0.00011 -0.00002 -0.00003 0.00001 -0.00001 0.00010 -0.00001 -0.00001 0.00004 -0.00001 0.00002 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00007 0.00003 0.00001 0.00004 0.00004 0.00002 0.00001 0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00004 0.00006 -0.00012 0.00000 -0.00006 -0.00001 0.00011 0.00007 0.00006 -0.00006 -0.00007 0.00001 0.00006 -0.00001 -0.00012 0.00010 0.00007 -0.00010 -0.00001 0.00007 -0.00006 0.00003 0.00003 0.00000 0.00001 0.00000 0.00008 -0.00003 0.00001 -0.00002 -0.00003 -0.00001 -0.00004 0.00003 0.00004 -0.00006 0.00003 0.00001 0.00008 0.00001 -0.00009 -0.00002 0.00002 0.00000 -0.00005 0.00018 -0.00012 0.00004 -0.00005 0.00000 0.00004 0.00002 -0.00006 -0.00003 0.00001 0.00002 0.00000 0.00006 -0.00006 -0.00001 0.00000 0.00001 0.00002 -0.00005 0.00002 -0.00002 -0.00003 0.00006 -0.00003 -0.00004 0.00004 -0.00006 0.00006 0.00003 0.00033 0.00025 0.00030 -0.00034 -0.00034 0.00008 -0.00006 0.00052 0.00047 0.00053 0.00004 0.00003 0.00011 0.00012 0.00011 0.00019 -0.00005 -0.00006 0.00002 0.00012 0.00026 0.00008 -0.00003 0.00010 -0.00007 0.00015 0.00029 0.00011 -0.00002 0.00001 -0.00003 -0.00005 -0.00002 -0.00006 -0.00001 0.00001 -0.00003 0.00007 0.00007 0.00009 0.00005 0.00004 0.00007 0.00006 0.00006 0.00008 -0.00004 -0.00013 -0.00008 -0.00005 -0.00013 -0.00008 -0.00004 -0.00013 -0.00008 -0.00005 -0.00002 -0.00001 -0.00005 -0.00002 -0.00001 -0.00009 -0.00006 -0.00005 0.00060 0.00058 0.00059 0.00057 -0.00002 0.00003 0.00000 0.00005 -0.00006 -0.00007 -0.00008 -0.00009 0.00010 0.00008 0.00003 0.00001 -0.00096 -0.00110 -0.00090 -0.00104 0.00007 0.00005 0.00008 0.00006 -0.00011 -0.00003 -0.00009 -0.00002 0.00002 -0.00005 0.00004 -0.00003 0.00076 0.00065 0.00068 0.00083 0.00072 0.00075 0.00078 0.00067 0.00070</array>
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                     </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">0.000077 0.000010 0.004069 0.000997</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">-6.393793e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">5 11 11 17 19 17 6 7 21 8 22 23 9 24 25 10 26 27 10 28 29 30 31 12 13 14 15 17 16 32 18 33 18 34 35 20 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.5057 1.3867 1.2562 1.3999 1.495 1.2537 1.5338 1.5394 1.1083 1.5499 1.1078 1.1058 1.5493 1.1039 1.1064 1.5481 1.1067 1.1098 1.5478 1.1098 1.1065 1.1071 1.1097 1.5036 1.4255 1.416 1.4182 1.4982 1.4109 1.0946 1.4105 1.0933 1.4134 1.0951 1.0951 1.5316 1.1042 1.1016 1.1059 1.1038 1.1028</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">5 17 1 1 1 6 6 7 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 10 10 28 8 8 8 9 9 30 1 1 2 11 11 13 12 12 15 12 12 16 13 13 18 14 14 18 3 3 4 15 15 16 3 3 3 20 20 36 19 19 19 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">11 19 6 7 21 7 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 2 12 12 13 14 14 15 17 17 16 32 32 18 33 33 18 34 34 4 13 13 16 35 35 20 36 37 36 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">116.9416 116.1706 106.0567 109.8437 107.3426 112.5531 111.1089 109.7428 110.1017 108.7381 109.9366 109.7384 110.8926 107.3683 109.8935 109.81 108.7957 110.7673 110.2962 107.2207 111.3459 109.5375 109.4561 110.4834 109.2048 106.6967 111.407 109.4766 109.4338 109.2382 110.4985 106.6668 111.0811 110.1201 109.1475 110.2663 109.176 106.9481 124.2249 111.6434 123.8927 124.3847 116.1709 119.4093 119.3301 121.5314 118.8204 120.81 118.4267 120.7616 120.7762 118.579 120.637 119.7941 119.8921 120.3128 123.0773 111.127 125.7465 119.8238 119.8914 120.2778 110.8375 108.4762 103.477 111.276 112.2046 110.2494 109.6643 111.0158 110.7866 108.1421 108.1409 109.0063</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="104">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">11 11 11 5 5 19 19 17 17 17 1 1 1 7 7 7 21 21 21 1 1 1 6 6 6 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 1 1 2 2 11 11 14 14 11 11 13 13 12 12 17 17 12 12 15 15 12 12 32 32 13 13 33 33 14 14 34 34 3 3 3 36 36 36 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 1 1 3 3 3 3 3 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">5 5 5 11 11 17 17 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">6 7 21 2 12 4 13 20 36 37 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 10 28 29 10 28 29 10 28 29 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 13 14 13 14 15 17 15 17 16 32 16 32 18 33 18 33 3 4 3 4 18 34 18 34 16 35 16 35 15 35 15 35 38 39 40 38 39 40 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">158.7189 -79.3991 39.8707 -7.904 177.5332 -1.8353 175.7431 -85.17 37.2779 154.3638 176.9402 56.681 -60.6001 56.8067 -63.4525 179.2664 -66.7255 173.0153 55.7342 -174.744 63.1731 -53.8918 -56.8218 -178.9047 64.0304 67.4672 -54.6157 -171.6806 -55.3878 -177.8907 65.4505 64.2656 -58.2373 -174.8961 -177.282 60.2151 -56.4437 55.4824 -65.4509 177.974 176.9945 56.0611 -60.514 -64.4617 174.605 58.0299 55.2882 177.7393 -65.1423 177.2448 -60.3042 56.8143 -65.6973 56.7537 173.8722 -55.4554 -177.8218 64.9582 65.6173 -56.749 -173.969 -177.3324 60.3013 -56.9187 -44.0119 133.8156 141.404 -40.7685 175.0897 -11.4644 -2.672 170.7739 -175.9584 3.5732 1.9835 -178.4849 1.3273 -179.6822 -172.2973 6.6933 153.7638 -28.7364 -32.7578 144.742 0.0951 179.7476 -179.4256 0.227 0.752 179.793 -178.2178 0.8232 -1.4689 179.4939 178.8801 -0.1572 -175.8537 -56.414 64.8514 63.3423 -177.218 -55.9527 -60.7219 58.7178</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.921984"
                                 y3="-0.862989"
                                 z3="0.279671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.738198"
                                 y3="-2.233911"
                                 z3="-1.512447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.570196"
                                 y3="1.582111"
                                 z3="1.126885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.665602"
                                 y3="1.347315"
                                 z3="-0.936159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.356963"
                                 y3="-0.603237"
                                 z3="0.000292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.858638"
                                 y3="-0.106287"
                                 z3="1.35799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.424759"
                                 y3="0.448781"
                                 z3="-1.106738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.273911"
                                 y3="0.467401"
                                 z3="1.221404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.837535"
                                 y3="1.031145"
                                 z3="-1.211027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.331997"
                                 y3="1.558806"
                                 z3="0.143251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.218262"
                                 y3="-1.63315"
                                 z3="-0.60164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.226176"
                                 y3="-1.642929"
                                 z3="-0.214099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.938159"
                                 y3="-0.469948"
                                 z3="0.081902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.873304"
                                 y3="-2.884964"
                                 z3="-0.161564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.287526"
                                 y3="-0.546579"
                                 z3="0.452818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.222111"
                                 y3="-2.955306"
                                 z3="0.199607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.297063"
                                 y3="0.875775"
                                 z3="-0.020091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.92692"
                                 y3="-1.788592"
                                 z3="0.510318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.043019"
                                 y3="2.943953"
                                 z3="1.233678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.881808"
                                 y3="3.891186"
                                 z3="0.402226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.815877"
                                 y3="-1.566419"
                                 z3="-0.303864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.16281"
                                 y3="0.664191"
                                 z3="1.74775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.836517"
                                 y3="-0.928186"
                                 z3="2.09745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.11552"
                                 y3="0.000974"
                                 z3="-2.07284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.678712"
                                 y3="1.249293"
                                 z3="-0.909956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.604086"
                                 y3="0.877828"
                                 z3="2.194209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.986641"
                                 y3="-0.343376"
                                 z3="0.974234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.534512"
                                 y3="0.259172"
                                 z3="-1.591647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.847457"
                                 y3="1.845562"
                                 z3="-1.960369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.366334"
                                 y3="1.937323"
                                 z3="0.045391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.715654"
                                 y3="2.424465"
                                 z3="0.453366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.320662"
                                 y3="-3.794261"
                                 z3="-0.411249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.831137"
                                 y3="0.367083"
                                 z3="0.703303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.722831"
                                 y3="-3.923297"
                                 z3="0.238153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.976982"
                                 y3="-1.844979"
                                 z3="0.798442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.018151"
                                 y3="2.932689"
                                 z3="0.927251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.137878"
                                 y3="3.113658"
                                 z3="2.322025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.593242"
                                 y3="4.935522"
                                 z3="0.57036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.949985"
                                 y3="3.797794"
                                 z3="0.634354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.763117"
                                 y3="3.686387"
                                 z3="-0.67324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                        </bondArray>
                        <formula concise="C16H20O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.16879999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H20O4/c1-2-19-15(17)13-10-6-7-11-14(13)16(18)20-12-8-4-3-5-9-12/h6-7,10-12H,2-5,8-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,10,8,9,18,16,6,7,15,14,5,13,12,17,11,4,2,3,1/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:40OO1OO1CCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s2;s11;s12;s12;s13;s14;s3s4s13;s15s16;s3;s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.263822 0.000000 3.592666 5.182353 0.000000 2.980623 3.889466 2.264855 0.000000 1.484819 2.750977 4.633307 3.717189 0.000000 2.342221 4.154811 4.745384 4.449308 1.530353 0.000000 2.429239 3.194671 4.715207 3.222855 1.528677 2.563442 0.000000 3.727226 5.222288 5.950218 5.461512 2.512383 1.533223 2.973206 0.000000 3.782904 4.511910 5.917174 4.522583 2.516067 2.975204 1.531653 2.534749 0.000000 4.184721 5.481006 5.983641 5.117211 2.931830 2.533557 2.536175 1.535237 1.535248 0.000000 1.365680 1.208642 4.065007 3.126706 2.448895 3.625334 3.075417 4.917732 4.535301 5.259873 0.000000 2.338099 2.427701 3.509625 3.126847 3.737086 4.638797 4.301323 6.063425 5.812547 6.424336 1.495555 0.000000 2.893788 3.580000 2.332023 2.440962 4.297965 4.976938 4.614324 6.384896 6.106029 6.590483 2.543702 1.403717 0.000000 3.478032 3.011428 4.659049 4.468862 4.809120 5.693976 5.520920 7.137171 7.003639 7.638440 2.476965 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8.958507 8.572900 7.533194 8.542212 6.808049 7.835003 3.542734 7.769782 5.998044 3.105483 2.569048 1.771799 0.000000 5.367926 6.481572 2.775905 2.597099 5.985781 6.314340 5.311150 7.099102 6.221481 6.507202 5.677012 5.375939 4.228002 6.592163 4.637869 6.855845 2.922901 6.004852 2.169351 1.101207 6.978223 5.514324 7.080088 5.530368 4.223938 7.526722 8.031961 7.228375 6.043499 7.375956 5.733988 7.498300 4.146005 7.910651 6.564357 2.510488 3.112966 1.770801 1.769426 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4675074 0.2495932 0.1842861</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-10.02154 -9.95796 -9.94895 -9.93329 -9.93162 -9.91974 -9.91870 -9.91854 -9.91813 -9.89228 -9.88948 -9.88931 -9.88605 -9.88571 -9.87957 -1.03070 -1.02104 -0.94848 -0.93923 -0.80632 -0.75599 -0.72477 -0.71186 -0.69291 -0.67445 -0.66966 -0.61749 -0.59243 -0.57391 -0.55423 -0.54720 -0.52035 -0.49759 -0.49460 -0.48357 -0.45850 -0.44202 -0.43169 -0.42643 -0.42149 -0.40725 -0.40516 -0.39779 -0.39333 -0.39269 -0.38542 -0.37745 -0.36945 -0.35486 -0.35072 -0.34615 -0.33935 -0.33504 -0.33019 -0.32636 -0.32066 -0.31844 -0.29737 -0.29492 -0.29013 -0.27679 -0.27082 -0.26594 -0.25653 -0.24877 -0.24476 -0.24109 -0.22950 -0.22141</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="166">-0.07768 -0.05924 -0.02098 -0.00423 0.06073 0.06229 0.07977 0.09472 0.09884 0.10112 0.10688 0.11114 0.11609 0.12318 0.12775 0.13301 0.13650 0.13847 0.14650 0.14815 0.16207 0.16653 0.17280 0.17561 0.18179 0.18475 0.19025 0.19128 0.19683 0.20223 0.20697 0.21225 0.21723 0.22067 0.22364 0.22933 0.23395 0.24082 0.24803 0.25156 0.25529 0.26415 0.27026 0.27961 0.28478 0.28648 0.29003 0.29764 0.30397 0.31053 0.31394 0.32139 0.32520 0.32879 0.33131 0.34218 0.35299 0.35583 0.36162 0.36964 0.37255 0.37739 0.38638 0.39116 0.39245 0.40070 0.40711 0.40918 0.42245 0.43111 0.43756 0.45051 0.45671 0.45776 0.46736 0.48303 0.48362 0.49479 0.50930 0.51427 0.52707 0.53600 0.54969 0.56565 0.58118 0.59422 0.61197 0.63262 0.65156 0.66248 0.66463 0.67457 0.69857 0.70773 0.71982 0.73915 0.74248 0.78287 0.80048 0.82300 0.84370 0.85273 0.86529 0.87702 0.88065 0.90402 0.90840 0.92371 0.93608 0.95575 0.97001 0.97981 0.98476 0.98897 1.00974 1.01287 1.02523 1.03742 1.04418 1.07853 1.08847 1.10456 1.11167 1.11879 1.12207 1.13503 1.14407 1.16060 1.17627 1.18104 1.19911 1.21723 1.22681 1.24588 1.26408 1.29251 1.29862 1.35377 1.37814 1.39586 1.45627 1.47277 1.67213 1.72974 1.74701 1.84780 22.28602 22.46792 22.48652 22.49355 22.57047 22.58038 22.58420 22.59394 22.60888 22.62183 22.66754 22.67901 22.68112 22.70149 22.70769 22.79677 41.52032 41.53921 41.54993 41.59784</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="240">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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="cc:eigenvalues" size="240">-18.80029 -18.79065 -18.76207 -18.75365 -10.02989 -10.02154 -9.95796 -9.94895 -9.93329 -9.93162 -9.91974 -9.91870 -9.91854 -9.91813 -9.89228 -9.88948 -9.88931 -9.88605 -9.88571 -9.87957 -1.03070 -1.02104 -0.94848 -0.93923 -0.80632 -0.75599 -0.72477 -0.71186 -0.69291 -0.67445 -0.66966 -0.61749 -0.59243 -0.57391 -0.55423 -0.54720 -0.52035 -0.49759 -0.49460 -0.48357 -0.45850 -0.44202 -0.43169 -0.42643 -0.42149 -0.40725 -0.40516 -0.39779 -0.39333 -0.39269 -0.38542 -0.37745 -0.36945 -0.35486 -0.35072 -0.34615 -0.33935 -0.33504 -0.33019 -0.32636 -0.32066 -0.31844 -0.29737 -0.29492 -0.29013 -0.27679 -0.27082 -0.26594 -0.25653 -0.24877 -0.24476 -0.24109 -0.22950 -0.22141 -0.07768 -0.05924 -0.02098 -0.00423 0.06073 0.06229 0.07977 0.09472 0.09884 0.10112 0.10688 0.11114 0.11609 0.12318 0.12775 0.13301 0.13650 0.13847 0.14650 0.14815 0.16207 0.16653 0.17280 0.17561 0.18179 0.18475 0.19025 0.19128 0.19683 0.20223 0.20697 0.21225 0.21723 0.22067 0.22364 0.22933 0.23395 0.24082 0.24803 0.25156 0.25529 0.26415 0.27026 0.27961 0.28478 0.28648 0.29003 0.29764 0.30397 0.31053 0.31394 0.32139 0.32520 0.32879 0.33131 0.34218 0.35299 0.35583 0.36162 0.36964 0.37255 0.37739 0.38638 0.39116 0.39245 0.40070 0.40711 0.40918 0.42245 0.43111 0.43756 0.45051 0.45671 0.45776 0.46736 0.48303 0.48362 0.49479 0.50930 0.51427 0.52707 0.53600 0.54969 0.56565 0.58118 0.59422 0.61197 0.63262 0.65156 0.66248 0.66463 0.67457 0.69857 0.70773 0.71982 0.73915 0.74248 0.78287 0.80048 0.82300 0.84370 0.85273 0.86529 0.87702 0.88065 0.90402 0.90840 0.92371 0.93608 0.95575 0.97001 0.97981 0.98476 0.98897 1.00974 1.01287 1.02523 1.03742 1.04418 1.07853 1.08847 1.10456 1.11167 1.11879 1.12207 1.13503 1.14407 1.16060 1.17627 1.18104 1.19911 1.21723 1.22681 1.24588 1.26408 1.29251 1.29862 1.35377 1.37814 1.39586 1.45627 1.47277 1.67213 1.72974 1.74701 1.84780 22.28602 22.46792 22.48652 22.49355 22.57047 22.58038 22.58420 22.59394 22.60888 22.62183 22.66754 22.67901 22.68112 22.70149 22.70769 22.79677 41.52032 41.53921 41.54993 41.59784</array>
                     <matrix cols="240"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">40  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="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9585 1.6821 2.7096</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3302</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.1013 -106.9010 -125.7722</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.9196 0.4041 -0.4389</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.1569 4.3571 -14.5140 -3.9196 0.4041 -0.4389</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">65.6876 5.1178 -20.6557 45.4276 -18.5340 1.4019 2.3147 15.9551 14.2470 4.1954</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4637.2793 -2402.2550 -682.4444 304.1234 -29.0307 311.4240 -128.4365 -110.8429 -145.5056 -1171.1403 -961.2476 -580.6591 -67.7002 -27.9054 129.7408</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="-0.972518"
                                 y3="-0.720387"
                                 z3="0.327956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.719942"
                                 y3="-2.05557"
                                 z3="-1.573078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.020772"
                                 y3="1.801691"
                                 z3="1.197061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.657719"
                                 y3="1.431842"
                                 z3="-0.661062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.434066"
                                 y3="-0.526549"
                                 z3="0.022391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.109522"
                                 y3="-0.211123"
                                 z3="1.362849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.607158"
                                 y3="0.605154"
                                 z3="-1.006721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.615549"
                                 y3="0.082919"
                                 z3="1.144305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.1136"
                                 y3="0.895211"
                                 z3="-1.222957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.824097"
                                 y3="1.218856"
                                 z3="0.113465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.228613"
                                 y3="-1.442889"
                                 z3="-0.592649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.221519"
                                 y3="-1.512898"
                                 z3="-0.201278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.979829"
                                 y3="-0.405916"
                                 z3="0.280042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.830631"
                                 y3="-2.788304"
                                 z3="-0.286936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.312528"
                                 y3="-0.614575"
                                 z3="0.71769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.162302"
                                 y3="-2.983078"
                                 z3="0.136602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.456678"
                                 y3="0.995732"
                                 z3="0.201099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.900542"
                                 y3="-1.895134"
                                 z3="0.655259">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.651542"
                                 y3="3.249898"
                                 z3="1.161023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.565599"
                                 y3="4.021542"
                                 z3="0.204584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.812182"
                                 y3="-1.478525"
                                 z3="-0.400855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.616501"
                                 y3="0.674359"
                                 z3="1.810118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.970154"
                                 y3="-1.055435"
                                 z3="2.063191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.122339"
                                 y3="0.323483"
                                 z3="-1.957656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.092114"
                                 y3="1.509729"
                                 z3="-0.631827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.08531"
                                 y3="0.346253"
                                 z3="2.111082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.122877"
                                 y3="-0.835585"
                                 z3="0.783006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.597216"
                                 y3="0.012043"
                                 z3="-1.689703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.228462"
                                 y3="1.733661"
                                 z3="-1.935835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.905364"
                                 y3="1.384353"
                                 z3="-0.057329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.413278"
                                 y3="2.163884"
                                 z3="0.525143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.241365"
                                 y3="-3.621648"
                                 z3="-0.682362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.88112"
                                 y3="0.24206"
                                 z3="1.08938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.617201"
                                 y3="-3.976868"
                                 z3="0.06745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.931951"
                                 y3="-2.03918"
                                 z3="0.993993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.592905"
                                 y3="3.333695"
                                 z3="0.858507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.7759"
                                 y3="3.572662"
                                 z3="2.20694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.325023"
                                 y3="5.100083"
                                 z3="0.248882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.62642"
                                 y3="3.894345"
                                 z3="0.481882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.422516"
                                 y3="3.680213"
                                 z3="-0.83425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                        </bondArray>
                        <formula concise="C16H20O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.16879999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H20O4/c1-2-19-15(17)13-10-6-7-11-14(13)16(18)20-12-8-4-3-5-9-12/h6-7,10-12H,2-5,8-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,10,8,9,18,16,6,7,15,14,5,13,12,17,11,4,2,3,1/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:40OO1OO1CCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s2;s11;s12;s12;s13;s14;s3s4s13;s15s16;s3;s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.336758 0.000000 4.009489 5.483033 0.000000 2.875399 3.858985 2.333950 0.000000 1.505678 2.796720 5.161989 3.723109 0.000000 2.428403 4.210908 5.513513 4.581229 1.533806 0.000000 2.492081 3.310860 5.263658 3.385604 1.539411 2.556079 0.000000 3.818822 5.208940 6.855488 5.734658 2.527650 1.549948 2.988859 0.000000 3.857704 4.510721 6.656479 4.834169 2.528464 2.986392 1.549277 2.552587 0.000000 4.317561 5.514561 6.954575 5.540358 2.960910 2.558431 2.558567 1.548056 1.547764 0.000000 1.386693 1.256194 4.334754 3.009044 2.466166 3.693353 3.165977 4.958861 4.577895 5.357421 0.000000 2.392062 2.438360 3.685195 3.033276 3.792916 4.785293 4.449005 6.199079 5.941911 6.641612 1.503647 0.000000 2.969434 3.666630 2.390843 2.451735 4.423053 5.206909 4.870161 6.669701 6.409509 6.997217 2.591162 1.425522 0.000000 3.537233 2.948980 4.827676 4.396058 4.837236 5.811090 5.632727 7.200389 7.055373 7.778371 2.478727 1.415986 2.453466 0.000000 4.304033 4.856429 2.781505 3.624471 5.789173 6.466972 6.285221 7.970125 7.822591 8.362489 3.865588 2.454344 1.418154 2.816095 0.000000 4.717321 4.342246 5.032065 5.138163 6.112848 6.965859 6.889794 8.420853 8.356331 9.024376 3.795036 2.458095 2.839117 1.410911 2.443367 0.000000 2.976936 4.146784 1.399898 1.253734 4.181765 4.863778 4.257481 6.212472 5.750307 6.285348 3.068731 2.551554 1.498177 3.833659 2.510803 4.329462 0.000000 5.023332 5.132261 4.182535 4.828806 6.511589 7.244140 7.166852 8.756464 8.691386 9.279537 4.337248 2.838472 2.459206 2.443362 1.410493 1.413374 3.812589 0.000000 4.831444 6.422401 1.494969 2.759167 5.678928 5.889578 5.461713 7.021856 6.668191 6.867053 5.350943 4.972425 3.774768 6.211967 4.229606 6.494753 2.457782 5.637832 0.000000 5.917717 7.133453 2.491904 3.331050 6.761285 7.173843 6.316359 8.244072 7.511559 7.903858 6.188959 5.709755 4.466677 6.867006 4.723850 7.030319 3.222615 6.082124 1.531571 0.000000 2.119034 2.466689 6.055625 4.536316 1.108317 2.192116 2.179639 2.842140 2.829163 3.404144 2.590923 4.038781 4.957567 4.825371 6.285668 6.184415 4.970660 6.808054 6.687472 7.716076 0.000000 2.616257 4.742938 4.811551 4.171454 2.161349 1.107789 2.817704 2.188447 3.389634 2.837004 3.994750 4.853885 4.963302 6.013705 6.165073 7.040743 4.391242 7.099848 5.027019 6.374601 3.092184 0.000000 2.667180 4.391603 5.815728 5.173932 2.175310 1.105787 3.509085 2.201710 3.988891 3.522916 3.836620 4.786148 5.301304 5.619027 6.440250 6.710780 5.222213 7.063556 6.380429 7.737873 2.505091 1.783621 0.000000 2.763290 2.788281 5.413198 3.261647 2.177227 3.505152 1.103932 3.986995 2.198130 3.520047 2.927373 4.199826 4.729386 5.300990 6.129862 6.576222 4.233379 6.929984 5.703704 6.350408 2.479263 3.816206 4.334445 0.000000 2.673592 3.934484 4.510643 2.751091 2.165955 2.824037 1.106378 3.399729 2.193963 2.846718 3.491722 4.505752 4.591505 5.829233 5.961880 6.955910 3.681288 7.011533 4.500829 5.357526 3.082452 2.633613 3.822845 1.779302 0.000000 4.607854 6.196630 7.310960 6.468824 3.486188 2.185008 3.991111 1.106651 3.515877 2.195482 5.839409 6.969903 7.337210 7.962799 8.566704 9.110769 6.845982 9.374901 7.397226 8.699362 3.847955 2.508635 2.537895 5.033324 4.223322 0.000000 4.176820 5.140557 7.626165 6.375097 2.811360 2.186269 3.407007 1.109761 2.835169 2.181349 5.120065 6.455922 7.133444 7.301312 8.438552 8.583342 6.854406 9.086311 7.920027 9.112570 2.674736 3.101098 2.514244 4.225861 4.085068 1.778184 0.000000 4.212581 4.395665 7.438684 5.539700 2.810795 3.403103 2.185995 2.834953 1.109830 2.181579 4.733397 6.196654 6.878379 7.150308 8.291697 8.515648 6.418131 9.019316 7.593242 8.424389 2.658809 4.075615 4.227416 2.508747 3.104465 3.846543 2.666286 0.000000 4.663504 5.176831 6.990894 5.058746 3.487558 3.989427 2.182982 3.515970 1.106520 2.195321 5.281421 6.576559 6.930424 7.738194 8.331983 9.009218 6.118157 9.271603 6.816447 7.481649 3.831469 4.213395 5.035335 2.534726 2.512880 4.363098 3.846180 1.777788 0.000000 5.376927 6.404620 8.035626 6.590964 3.963308 3.518406 3.519468 2.191182 2.192798 1.107112 6.364382 7.694624 8.092907 8.792576 9.463925 10.066510 7.376819 10.364294 7.878545 8.875842 4.228694 3.848125 4.366306 4.364397 3.858321 2.540107 2.499315 2.501825 2.542203 0.000000 4.494077 5.987240 6.479171 5.259085 3.377642 2.835875 2.835192 2.180525 2.180640 1.109653 5.636460 6.767373 6.894618 8.010620 8.212489 9.166874 5.993827 9.252683 6.194014 7.228996 4.085110 2.664254 3.848664 3.847046 2.674752 2.504119 3.093031 3.093508 2.505127 1.781365 0.000000 3.786732 2.663213 5.792437 5.087127 4.856450 5.894471 5.725574 7.166866 7.026372 7.800875 2.629806 2.163022 3.436930 1.094559 3.910544 2.183684 4.706067 3.441120 7.126322 7.807601 4.593851 6.288979 5.644502 5.339002 6.119286 7.973355 7.100213 6.950358 7.756903 8.747939 8.179574 0.000000 5.006383 5.791162 2.430008 3.856156 6.450643 7.010652 6.828120 8.498337 8.347997 8.814043 4.749545 3.437899 2.165597 3.909201 1.093285 3.438895 2.689793 2.180925 3.744762 4.098529 7.069760 6.551750 7.040721 6.732947 6.344215 9.025054 9.073431 8.925155 8.783059 9.919427 8.532807 5.003561 0.000000 5.633654 5.019316 6.100521 6.208334 6.965957 7.817142 7.803295 9.242276 9.228629 9.912275 4.652641 3.447123 3.934195 2.174881 3.438118 1.095141 5.423327 2.181610 7.568743 8.068410 6.913609 7.970561 7.477366 7.452275 7.949089 9.929729 9.314969 9.299228 9.908468 10.928747 10.119630 2.516545 4.348948 0.000000 6.086508 6.207578 4.823743 5.749458 7.582234 8.254886 8.236111 9.781649 9.764605 10.323305 5.431797 3.933568 3.448522 3.438045 2.174483 2.181220 4.681549 1.095124 6.226020 6.554017 7.888697 8.062784 8.034563 8.003588 8.035891 10.357785 10.128807 10.110132 10.331089 11.413731 10.257625 4.351414 2.513444 2.518270 0.000000 4.378083 6.056431 2.121428 2.435228 4.976256 5.150540 4.600480 6.146318 5.694725 5.862726 5.059298 5.000776 4.030244 6.350030 4.796354 6.857446 2.577666 6.190510 1.104197 2.189125 6.028107 4.275269 5.780235 4.936061 3.571733 6.537269 7.075222 6.668141 5.797762 6.845888 5.151840 7.153432 4.519277 7.950879 6.907494 0.000000 5.432738 7.224594 2.053328 3.749516 6.268939 6.236735 6.192327 7.359219 7.322509 7.313207 6.083709 5.654181 4.425336 6.832591 4.702344 7.013283 3.281138 6.067834 1.101628 2.198760 7.305174 5.277387 6.630608 6.564852 5.222626 7.582553 8.309835 8.275170 7.523089 8.301651 6.566507 7.771222 4.095583 8.059976 6.551692 1.809656 0.000000 6.690135 7.987160 3.445432 4.130847 7.372871 7.680112 6.790239 8.610764 7.829632 8.135858 7.073876 6.719515 5.516897 7.922006 5.818270 8.127185 4.195475 7.181954 2.169969 1.105934 8.372044 6.814922 8.319917 6.889394 5.759982 8.998874 9.538798 8.807024 7.684657 9.035468 7.355426 8.837994 5.169939 9.170261 7.636776 2.547941 2.543334 0.000000 6.516876 7.649524 2.732908 4.022863 7.515646 7.937499 7.203625 9.104715 8.474031 8.871596 6.670979 5.957225 4.609148 6.962308 4.525980 6.901708 3.631609 5.798557 2.185563 1.103818 8.432233 7.148887 8.397360 7.193791 6.295107 9.546596 9.950534 9.349666 8.497828 9.871459 8.223935 7.970829 3.711215 7.882122 6.096999 3.107795 2.550242 1.789337 0.000000 5.678226 6.581802 2.795794 2.863507 6.482057 7.111482 5.897741 8.147979 7.115345 7.711669 5.773476 5.367629 4.258411 6.518557 4.652508 6.774163 3.035000 5.957154 2.181899 1.102794 7.362232 6.435801 7.739665 5.760675 5.013368 8.726839 8.940968 7.966424 7.016984 8.673417 7.132691 7.398335 4.201044 7.802001 6.507779 2.516540 3.111031 1.788494 1.796508 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4409309 0.2254531 0.1669960</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= 234 234 234 234 234 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 12880 NPrTT= 65460 LenC2= 11358 LenP2D= 35769.</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= 240 RedAO= T EigKep= 7.17D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 233 233 233 233 233 MxSgAt= 40 MxSgA2= 40.</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">-920.983177377510</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.924661432408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.058515945102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.243718013999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.319056581591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.298972480251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055254466252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.423207208028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124234727777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.427941227947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004734019919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.428530066730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000588838782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.428643099155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113032425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.428653984701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010885546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.428903724278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000249739577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.428903173075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000551203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.428904159193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000986118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.428904268808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.428904283720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.428904284768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.428904284893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.428904284933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-921.428904285</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">9.178700431066e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.367909723741e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.920200318639e+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=425390610.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194310 IEndB=      194310 NGot=   939524096 MDV=   521132127</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132127 LenY=   521074086</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=  28920 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">3.77109911e-01 6.61791864e-01 1.06605041e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005366388 0.007260261 0.015028245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022824101 -0.039889257 -0.053966769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010460454 -0.008248285 0.016106081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036277866 0.018996299 -0.055177554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006863734 0.000697860 0.007041369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004038046 -0.001839449 0.003058721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003650783 0.002079330 -0.009391201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005480689 0.001813273 0.007611044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003777870 0.004380258 -0.006905733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006271173 0.003942392 -0.000553836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025594717 0.026424770 0.039231086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006624707 -0.005721192 -0.008375981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004485015 0.007176429 -0.000096329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002166047 -0.008047035 -0.003635092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005713680 0.006330072 0.003342780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003462660 -0.011425184 0.000042124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030832832 -0.022186163 0.039792786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010846868 0.001443402 0.003014440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002376919 0.001570527 0.009728955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002489561 0.006479038 -0.009232042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002675687 0.003330675 -0.000302864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000485772 0.000747203 -0.003559923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000092028 -0.001526969 -0.001122932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001435872 -0.000355394 0.002180719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004456700 -0.002650142 0.002800427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000377222 0.000015571 0.000840894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000679928 -0.000886061 -0.001623528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001497671 -0.001304038 0.000935506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000251869 -0.000058528 -0.000557707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001311894 0.000347448 -0.000086734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002222457 0.000521856 0.000661091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001482976 -0.000306928 -0.000424616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000130757 0.001094528 -0.000050137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001532251 -0.002830028 0.000394657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003280655 -0.000141838 0.000659682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000543164 0.002897729 0.000082211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003508863 0.006168609 -0.002867295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002324133 0.005243077 0.002269823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004045429 -0.000882775 0.003945499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001734811 -0.000661342 -0.000837869</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055177554</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012255363</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">-921.445304822506</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.445334030342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029207837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.445333937840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000092503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.445334109852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000172013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.445334137222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.445334141840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.445334142336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.445334142328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.445334142359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-921.445334142</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.169125174567e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.285467921634e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.879712232363e+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=425390610.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194310 IEndB=      194310 NGot=   939524096 MDV=   521132127</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521132127 LenY=   521074086</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=  28920 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="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string" dictRef="x:label" size="240">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="240">-18.805689 -18.794235 -18.760344 -18.751938 -10.031676 -10.024307 -9.958472 -9.948176 -9.939781 -9.938114 -9.924349 -9.923719 -9.923302 -9.922298 -9.896658 -9.892247 -9.890846 -9.888209 -9.888033 -9.881774 -1.006983 -0.997364 -0.929844 -0.920707 -0.799384 -0.751344 -0.718811 -0.707647 -0.690239 -0.670033 -0.665767 -0.613720 -0.587945 -0.570763 -0.549934 -0.544411 -0.518334 -0.498491 -0.492531 -0.480054 -0.455633 -0.433094 -0.427142 -0.422292 -0.419429 -0.402166 -0.400511 -0.394669 -0.389947 -0.387964 -0.383371 -0.370450 -0.365392 -0.354752 -0.349430 -0.343956 -0.334441 -0.331803 -0.329800 -0.324445 -0.319359 -0.314714 -0.296681 -0.295034 -0.288240 -0.275280 -0.270688 -0.265449 -0.255773 -0.246875 -0.244299 -0.238132 -0.227359 -0.217967 -0.092982 -0.065163 -0.020813 -0.006299 0.050913 0.059260 0.086382 0.093332 0.097611 0.100436 0.105200 0.110415 0.116146 0.120183 0.125955 0.132240 0.133444 0.134961 0.146541 0.148105 0.152842 0.158803 0.168354 0.172023 0.179279 0.185849 0.188518 0.192907 0.195114 0.196790 0.200137 0.204334 0.208773 0.216304 0.218271 0.223668 0.229879 0.233284 0.241789 0.246984 0.249442 0.260189 0.263813 0.273789 0.278227 0.280572 0.287824 0.289306 0.299068 0.306894 0.308947 0.315246 0.321501 0.328198 0.328648 0.333621 0.344105 0.353427 0.355759 0.362168 0.367641 0.370840 0.378497 0.384388 0.387785 0.393742 0.404857 0.407463 0.412141 0.417394 0.428538 0.443733 0.446760 0.452007 0.459631 0.467570 0.472653 0.479137 0.493308 0.504605 0.512095 0.520870 0.530434 0.557981 0.568195 0.572453 0.600039 0.614049 0.623036 0.651542 0.671789 0.678106 0.695910 0.703756 0.706912 0.732195 0.746729 0.775824 0.786814 0.814204 0.823831 0.849982 0.865889 0.871678 0.892985 0.904773 0.910257 0.921133 0.935558 0.956144 0.965644 0.969141 0.978484 0.993588 1.003809 1.015393 1.022241 1.031556 1.043000 1.059277 1.080661 1.087777 1.102597 1.112644 1.119755 1.126722 1.138420 1.145413 1.167718 1.179225 1.188164 1.206255 1.218627 1.240792 1.253523 1.274721 1.285201 1.315174 1.334021 1.396172 1.451193 1.464572 1.667169 1.721375 1.742791 1.847876 22.275848 22.468562 22.481839 22.486340 22.552463 22.568524 22.582260 22.596164 22.606290 22.612152 22.660887 22.668587 22.671184 22.692847 22.697788 22.772593 41.508657 41.540482 41.546630 41.596361</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.169125174567D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4821.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-27T11:27:32.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <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  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">16  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">17  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">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">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">19  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">20  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">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  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="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="240">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="240">1.13241 0.85924 0.94835 0.92191 1.02603 1.20936 1.17852 0.23492 0.39683 0.37196 1.13253 0.85915 0.97457 0.86555 1.26763 1.05294 1.05445 0.39999 0.35374 0.28361 1.13241 0.85927 0.95007 0.90533 1.22693 1.00872 1.17660 0.44128 0.21086 0.36828 1.13252 0.85914 0.97349 0.87166 1.03541 1.26519 1.07651 0.30095 0.40956 0.31512 1.17450 0.81400 0.74755 0.55742 0.66519 0.94581 0.91674 -0.02258 0.11372 0.03282 1.17427 0.81420 0.72355 0.63707 0.86951 0.92522 0.87386 0.09018 0.20938 0.13581 1.17426 0.81420 0.72441 0.62517 0.88048 0.88663 0.90596 0.07715 0.14490 0.19114 1.17430 0.81427 0.72288 0.62583 0.86182 0.88879 0.90201 0.11266 0.14235 0.15177 1.17430 0.81424 0.72126 0.63866 0.85683 0.91553 0.88132 0.08388 0.19809 0.12298 1.17430 0.81428 0.72306 0.62763 0.91006 0.88210 0.86024 0.16833 0.15147 0.07639 1.17458 0.81378 0.80109 0.27469 0.89623 0.75856 0.79915 0.06794 0.14887 0.10124 1.17434 0.81377 0.75356 0.48654 0.88685 0.92260 0.79324 -0.04372 -0.12508 0.15354 1.17433 0.81378 0.75235 0.49530 0.91126 0.88564 0.81010 -0.09205 -0.06996 0.16542 1.17440 0.81398 0.75540 0.56006 0.90982 0.92533 0.77273 0.10123 0.14499 0.21504 1.17440 0.81398 0.75551 0.55850 0.90145 0.94068 0.76464 0.09222 0.12383 0.21179 1.17443 0.81413 0.75813 0.52563 0.89965 0.93212 0.76904 0.02750 0.12260 0.19787 1.17460 0.81375 0.80065 0.28048 0.78174 0.88746 0.77890 0.14188 0.07628 0.09294 1.17442 0.81413 0.75706 0.52532 0.92270 0.90569 0.77512 0.15869 -0.02682 0.21666 1.17445 0.81419 0.75116 0.60357 0.94816 0.66744 0.95734 0.13915 0.04139 0.16101 1.17423 0.81440 0.72797 0.67411 0.90266 0.90558 0.90971 0.17808 0.18684 0.19133 0.51291 0.25867 0.51139 0.28298 0.51356 0.27353 0.51314 0.24605 0.51036 0.27128 0.51495 0.28104 0.51310 0.29091 0.51293 0.28995 0.51435 0.28088 0.51495 0.28406 0.51307 0.29774 0.51172 0.21954 0.51203 0.22105 0.51486 0.24715 0.51497 0.24871 0.51025 0.25757 0.51601 0.25974 0.50700 0.27408 0.50879 0.26647 0.50816 0.23952</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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.279517 -0.244175 -0.279753 -0.239559 0.054844 -0.453047 -0.424304 -0.396679 -0.407082 -0.387867 0.163862 0.184357 0.153824 -0.372992 -0.337008 -0.221097 0.171325 -0.222962 -0.257838 -0.664912 0.228425 0.205631 0.212910 0.240805 0.218359 0.204010 0.195990 0.197118 0.204774 0.200991 0.189190 0.268734 0.266918 0.237999 0.236320 0.232182 0.224250 0.218925 0.224737 0.252314</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">4.78736186e-01 6.31587553e-01 1.01323275e+00</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">1.2168 1.6053 2.5754</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2696</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.1434 -104.4254 -125.3630</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.1061 0.7291 -0.0945</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.5006 5.2185 -15.7191 -3.1061 0.7291 -0.0945</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">55.8042 5.1885 -32.1064 53.4189 -20.1894 0.8730 3.6446 12.8928 7.7500 5.7815</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5355.7709 -2385.8949 -683.5228 117.4518 -66.4012 168.2407 -80.2759 -162.8942 -133.3524 -1274.2517 -1070.4537 -579.3129 -58.3472 -39.4604 70.2044</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">-921.4453341</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.867E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.942E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.8069164,3.8798511,-11.6867674,-2.3093382,0.5420445,-0.0702742</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H20O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4787362 0.6315876 1.0132328</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="-0.97251769"
                        y3="-0.72038663"
                        z3="0.32795582">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000067073 0.000001326 0.000048028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000022565 -0.000011483 -0.000006731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000023764 -0.000033998 -0.000029528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000017849 0.000011174 -0.000035365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000093287 0.000018011 -0.000045048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000020193 0.000011541 0.000000006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000058912 -0.000031006 0.000022693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000007677 -0.000009093 0.000006916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000023237 -0.000000348 0.000011726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000010194 0.000007352 -0.000012955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000008981 -0.000002781 -0.000011392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000011688 -0.000017879 -0.000006677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000030976 0.000008659 -0.000022825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001349 0.000005239 0.000004547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000007541 0.000015250 0.000012134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000012073 -0.000013764 0.000010355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000049736 0.000020680 0.000079765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000016647 -0.000010761 0.000005355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000524 0.000026393 0.000020442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000017910 -0.000001232 -0.000003928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000008531 0.000004571 0.000000354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001423 0.000000268 -0.000003319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005067 0.000001050 -0.000004682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006457 0.000004248 -0.000004694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003479 0.000000610 -0.000007680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004326 0.000002018 -0.000008178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004607 -0.000005044 -0.000003852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002340 -0.000004458 -0.000005680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003846 0.000000538 -0.000006294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000004315 0.000001134 -0.000012778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002718 0.000001683 -0.000006633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003214 -0.000002435 0.000006015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001514 -0.000002233 0.000004372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001910 -0.000001589 0.000003432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001944 0.000000459 0.000010653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000061 -0.000006671 -0.000007623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001414 0.000008451 -0.000006161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000006696 0.000004381 0.000004660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000005976 -0.000002013 0.000002505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000000720 0.000001755 -0.000001931</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.71994245"
                        y3="-2.05556992"
                        z3="-1.57307814"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.020772"
                        y3="1.80169125"
                        z3="1.19706127"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.65771941"
                        y3="1.43184222"
                        z3="-0.66106242"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.43406564"
                        y3="-0.52654927"
                        z3="0.02239127"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.10952191"
                        y3="-0.21112269"
                        z3="1.36284912"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.60715791"
                        y3="0.6051539"
                        z3="-1.00672119"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.61554903"
                        y3="0.08291933"
                        z3="1.14430514"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.11360006"
                        y3="0.89521078"
                        z3="-1.22295685"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.82409743"
                        y3="1.2188559"
                        z3="0.11346457"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.22861327"
                        y3="-1.44288875"
                        z3="-0.59264891"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.22151878"
                        y3="-1.51289779"
                        z3="-0.20127792"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.97982859"
                        y3="-0.40591572"
                        z3="0.28004236"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.83063073"
                        y3="-2.78830381"
                        z3="-0.28693606"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.31252757"
                        y3="-0.61457453"
                        z3="0.71769022"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.16230169"
                        y3="-2.98307818"
                        z3="0.13660248"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.45667773"
                        y3="0.99573182"
                        z3="0.20109881"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.90054179"
                        y3="-1.89513355"
                        z3="0.65525901"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.65154233"
                        y3="3.24989792"
                        z3="1.16102264"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.56559927"
                        y3="4.02154206"
                        z3="0.2045844"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.81218177"
                        y3="-1.47852506"
                        z3="-0.40085506"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.61650111"
                        y3="0.6743586"
                        z3="1.81011756"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.9701539"
                        y3="-1.05543502"
                        z3="2.06319071"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.12233881"
                        y3="0.32348302"
                        z3="-1.95765608"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.09211373"
                        y3="1.50972895"
                        z3="-0.63182714"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.08531024"
                        y3="0.34625293"
                        z3="2.11108186"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.12287723"
                        y3="-0.83558528"
                        z3="0.78300601"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.59721607"
                        y3="0.01204264"
                        z3="-1.68970268"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.2284622"
                        y3="1.73366097"
                        z3="-1.93583499"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.90536358"
                        y3="1.38435315"
                        z3="-0.0573291"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.4132777"
                        y3="2.16388367"
                        z3="0.52514268"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.24136462"
                        y3="-3.62164849"
                        z3="-0.68236249"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.88112004"
                        y3="0.24205993"
                        z3="1.08937955"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.6172013"
                        y3="-3.97686824"
                        z3="0.06745031"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.9319515"
                        y3="-2.03918004"
                        z3="0.99399279"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.59290522"
                        y3="3.33369514"
                        z3="0.85850669"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.7758996"
                        y3="3.57266173"
                        z3="2.2069401"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.32502342"
                        y3="5.10008336"
                        z3="0.24888157"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.62642018"
                        y3="3.89434519"
                        z3="0.48188185"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.42251599"
                        y3="3.68021253"
                        z3="-0.83424976"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.16879999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H20O4/c1-2-19-15(17)13-10-6-7-11-14(13)16(18)20-12-8-4-3-5-9-12/h6-7,10-12H,2-5,8-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,10,8,9,18,16,6,7,15,14,5,13,12,17,11,4,2,3,1/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:40OO1OO1CCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s2;s11;s12;s12;s13;s14;s3s4s13;s15s16;s3;s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s18;s19;s19;s20;s20;s20;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220134</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Nov-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">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H20O4)]</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="-0.97252"
                        y3="-0.72039"
                        z3="0.32796"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.71994"
                        y3="-2.05557"
                        z3="-1.57308"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.02077"
                        y3="1.80169"
                        z3="1.19706"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.65772"
                        y3="1.43184"
                        z3="-0.66106"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.43407"
                        y3="-0.52655"
                        z3="0.02239"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.10952"
                        y3="-0.21112"
                        z3="1.36285"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.60716"
                        y3="0.60515"
                        z3="-1.00672"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.61555"
                        y3="0.08292"
                        z3="1.14431"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.1136"
                        y3="0.89521"
                        z3="-1.22296"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.8241"
                        y3="1.21886"
                        z3="0.11347"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.22861"
                        y3="-1.44289"
                        z3="-0.59265"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.22152"
                        y3="-1.5129"
                        z3="-0.20128"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.97983"
                        y3="-0.40592"
                        z3="0.28004"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.83063"
                        y3="-2.7883"
                        z3="-0.28694"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.31253"
                        y3="-0.61458"
                        z3="0.71769"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.1623"
                        y3="-2.98308"
                        z3="0.1366"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.45668"
                        y3="0.99573"
                        z3="0.2011"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.90054"
                        y3="-1.89513"
                        z3="0.65526"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.65154"
                        y3="3.2499"
                        z3="1.16102"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.5656"
                        y3="4.02154"
                        z3="0.20458"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.81218"
                        y3="-1.47853"
                        z3="-0.40086"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.6165"
                        y3="0.67436"
                        z3="1.81012"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.97015"
                        y3="-1.05544"
                        z3="2.06319"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.12234"
                        y3="0.32348"
                        z3="-1.95766"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.09211"
                        y3="1.50973"
                        z3="-0.63183"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.08531"
                        y3="0.34625"
                        z3="2.11108"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.12288"
                        y3="-0.83559"
                        z3="0.78301"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.59722"
                        y3="0.01204"
                        z3="-1.6897"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.22846"
                        y3="1.73366"
                        z3="-1.93584"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.90536"
                        y3="1.38435"
                        z3="-0.05733"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.41328"
                        y3="2.16388"
                        z3="0.52514"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.24137"
                        y3="-3.62165"
                        z3="-0.68236"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.88112"
                        y3="0.24206"
                        z3="1.08938"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.6172"
                        y3="-3.97687"
                        z3="0.06745"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.93195"
                        y3="-2.03918"
                        z3="0.99399"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.59291"
                        y3="3.3337"
                        z3="0.85851"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.7759"
                        y3="3.57266"
                        z3="2.20694"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.32502"
                        y3="5.10008"
                        z3="0.24888"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.62642"
                        y3="3.89435"
                        z3="0.48188"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.42252"
                        y3="3.68021"
                        z3="-0.83425"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
               </bondArray>
               <formula concise="C16H20O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.16879999999986</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/C16H20O4/c1-2-19-15(17)13-10-6-7-11-14(13)16(18)20-12-8-4-3-5-9-12/h6-7,10-12H,2-5,8-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,10,8,9,18,16,6,7,15,14,5,13,12,17,11,4,2,3,1/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:40OO1OO1CCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s2;s11;s12;s12;s13;s14;s3s4s13;s15s16;s3;s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s18;s19;s19;s20;s20;s20;/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-23013.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=000220134-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">000220134</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000251 0.000058 0.086091 0.027361</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">-1.209777e-05</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">1567.3978321966</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">560</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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="-0.972518"
                                 y3="-0.720387"
                                 z3="0.327956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.719942"
                                 y3="-2.05557"
                                 z3="-1.573078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.020772"
                                 y3="1.801691"
                                 z3="1.197061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.657719"
                                 y3="1.431842"
                                 z3="-0.661062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.434066"
                                 y3="-0.526549"
                                 z3="0.022391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.109522"
                                 y3="-0.211123"
                                 z3="1.362849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.607158"
                                 y3="0.605154"
                                 z3="-1.006721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.615549"
                                 y3="0.082919"
                                 z3="1.144305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.1136"
                                 y3="0.895211"
                                 z3="-1.222957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.824097"
                                 y3="1.218856"
                                 z3="0.113465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.228613"
                                 y3="-1.442889"
                                 z3="-0.592649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.221519"
                                 y3="-1.512898"
                                 z3="-0.201278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.979829"
                                 y3="-0.405916"
                                 z3="0.280042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.830631"
                                 y3="-2.788304"
                                 z3="-0.286936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.312528"
                                 y3="-0.614575"
                                 z3="0.71769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.162302"
                                 y3="-2.983078"
                                 z3="0.136602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.456678"
                                 y3="0.995732"
                                 z3="0.201099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.900542"
                                 y3="-1.895134"
                                 z3="0.655259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.651542"
                                 y3="3.249898"
                                 z3="1.161023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.565599"
                                 y3="4.021542"
                                 z3="0.204584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.812182"
                                 y3="-1.478525"
                                 z3="-0.400855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.616501"
                                 y3="0.674359"
                                 z3="1.810118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.970154"
                                 y3="-1.055435"
                                 z3="2.063191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.122339"
                                 y3="0.323483"
                                 z3="-1.957656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.092114"
                                 y3="1.509729"
                                 z3="-0.631827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.08531"
                                 y3="0.346253"
                                 z3="2.111082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.122877"
                                 y3="-0.835585"
                                 z3="0.783006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.597216"
                                 y3="0.012043"
                                 z3="-1.689703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.228462"
                                 y3="1.733661"
                                 z3="-1.935835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.905364"
                                 y3="1.384353"
                                 z3="-0.057329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.413278"
                                 y3="2.163884"
                                 z3="0.525143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.241365"
                                 y3="-3.621648"
                                 z3="-0.682362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.88112"
                                 y3="0.24206"
                                 z3="1.08938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.617201"
                                 y3="-3.976868"
                                 z3="0.06745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.931951"
                                 y3="-2.03918"
                                 z3="0.993993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.592905"
                                 y3="3.333695"
                                 z3="0.858507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.7759"
                                 y3="3.572662"
                                 z3="2.20694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.325023"
                                 y3="5.100083"
                                 z3="0.248882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.62642"
                                 y3="3.894345"
                                 z3="0.481882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.422516"
                                 y3="3.680213"
                                 z3="-0.83425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                        </bondArray>
                        <formula concise="C16H20O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.16879999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H20O4/c1-2-19-15(17)13-10-6-7-11-14(13)16(18)20-12-8-4-3-5-9-12/h6-7,10-12H,2-5,8-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,10,8,9,18,16,6,7,15,14,5,13,12,17,11,4,2,3,1/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:40OO1OO1CCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s2;s11;s12;s12;s13;s14;s3s4s13;s15s16;s3;s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.336758 0.000000 4.009489 5.483033 0.000000 2.875399 3.858985 2.333950 0.000000 1.505678 2.796721 5.161989 3.723109 0.000000 2.428403 4.210908 5.513513 4.581228 1.533806 0.000000 2.492081 3.310860 5.263658 3.385604 1.539410 2.556079 0.000000 3.818822 5.208940 6.855488 5.734658 2.527649 1.549948 2.988859 0.000000 3.857705 4.510721 6.656479 4.834168 2.528463 2.986393 1.549277 2.552587 0.000000 4.317561 5.514561 6.954575 5.540358 2.960909 2.558431 2.558567 1.548056 1.547765 0.000000 1.386693 1.256194 4.334754 3.009044 2.466166 3.693353 3.165977 4.958861 4.577895 5.357421 0.000000 2.392062 2.438360 3.685194 3.033276 3.792916 4.785293 4.449006 6.199080 5.941911 6.641612 1.503647 0.000000 2.969434 3.666630 2.390843 2.451735 4.423054 5.206910 4.870161 6.669702 6.409510 6.997217 2.591162 1.425522 0.000000 3.537233 2.948980 4.827676 4.396058 4.837237 5.811090 5.632727 7.200389 7.055374 7.778371 2.478727 1.415986 2.453466 0.000000 4.304034 4.856429 2.781505 3.624471 5.789174 6.466972 6.285222 7.970126 7.822592 8.362489 3.865588 2.454344 1.418154 2.816095 0.000000 4.717322 4.342245 5.032065 5.138163 6.112848 6.965859 6.889794 8.420853 8.356332 9.024376 3.795035 2.458095 2.839116 1.410911 2.443366 0.000000 2.976936 4.146785 1.399897 1.253734 4.181766 4.863779 4.257481 6.212472 5.750308 6.285348 3.068732 2.551555 1.498178 3.833660 2.510803 4.329462 0.000000 5.023333 5.132261 4.182535 4.828806 6.511590 7.244141 7.166853 8.756464 8.691386 9.279537 4.337248 2.838472 2.459206 2.443362 1.410493 1.413374 3.812590 0.000000 4.831444 6.422401 1.494969 2.759168 5.678928 5.889578 5.461713 7.021856 6.668191 6.867052 5.350944 4.972425 3.774768 6.211968 4.229606 6.494754 2.457782 5.637832 0.000000 5.917718 7.133453 2.491904 3.331050 6.761285 7.173843 6.316358 8.244071 7.511559 7.903857 6.188958 5.709755 4.466677 6.867006 4.723850 7.030318 3.222614 6.082124 1.531571 0.000000 2.119033 2.466689 6.055625 4.536315 1.108317 2.192116 2.179639 2.842140 2.829163 3.404143 2.590923 4.038782 4.957568 4.825372 6.285668 6.184416 4.970660 6.808054 6.687472 7.716076 0.000000 2.616257 4.742938 4.811550 4.171454 2.161349 1.107790 2.817704 2.188447 3.389635 2.837003 3.994751 4.853886 4.963303 6.013705 6.165074 7.040743 4.391242 7.099848 5.027019 6.374601 3.092184 0.000000 2.667180 4.391603 5.815728 5.173931 2.175310 1.105787 3.509086 2.201710 3.988892 3.522916 3.836620 4.786148 5.301304 5.619027 6.440250 6.710780 5.222214 7.063557 6.380429 7.737873 2.505091 1.783621 0.000000 2.763291 2.788281 5.413197 3.261647 2.177226 3.505152 1.103932 3.986995 2.198130 3.520047 2.927373 4.199827 4.729387 5.300990 6.129862 6.576222 4.233380 6.929984 5.703704 6.350408 2.479263 3.816206 4.334445 0.000000 2.673592 3.934484 4.510643 2.751091 2.165955 2.824037 1.106378 3.399729 2.193963 2.846717 3.491722 4.505753 4.591505 5.829234 5.961880 6.955910 3.681288 7.011534 4.500829 5.357525 3.082452 2.633614 3.822845 1.779302 0.000000 4.607854 6.196630 7.310960 6.468823 3.486188 2.185008 3.991110 1.106652 3.515877 2.195482 5.839409 6.969903 7.337210 7.962800 8.566704 9.110769 6.845982 9.374901 7.397225 8.699362 3.847954 2.508635 2.537894 5.033323 4.223322 0.000000 4.176819 5.140558 7.626165 6.375096 2.811360 2.186268 3.407007 1.109760 2.835169 2.181349 5.120065 6.455922 7.133444 7.301312 8.438553 8.583342 6.854406 9.086311 7.920027 9.112569 2.674736 3.101098 2.514244 4.225860 4.085067 1.778184 0.000000 4.212581 4.395666 7.438683 5.539700 2.810794 3.403103 2.185995 2.834953 1.109830 2.181579 4.733397 6.196655 6.878380 7.150309 8.291697 8.515648 6.418131 9.019316 7.593242 8.424389 2.658810 4.075615 4.227417 2.508747 3.104465 3.846544 2.666286 0.000000 4.663504 5.176831 6.990893 5.058745 3.487557 3.989427 2.182981 3.515970 1.106520 2.195321 5.281421 6.576559 6.930424 7.738194 8.331983 9.009218 6.118157 9.271603 6.816447 7.481648 3.831469 4.213396 5.035336 2.534725 2.512880 4.363098 3.846180 1.777788 0.000000 5.376927 6.404621 8.035627 6.590964 3.963308 3.518406 3.519469 2.191182 2.192799 1.107113 6.364383 7.694624 8.092907 8.792577 9.463926 10.066510 7.376820 10.364295 7.878545 8.875842 4.228694 3.848125 4.366306 4.364398 3.858321 2.540108 2.499315 2.501825 2.542204 0.000000 4.494077 5.987241 6.479171 5.259085 3.377643 2.835875 2.835192 2.180525 2.180640 1.109653 5.636461 6.767374 6.894618 8.010620 8.212490 9.166875 5.993827 9.252684 6.194014 7.228995 4.085110 2.664255 3.848664 3.847047 2.674752 2.504119 3.093031 3.093509 2.505127 1.781365 0.000000 3.786732 2.663212 5.792436 5.087127 4.856450 5.894471 5.725574 7.166866 7.026372 7.800875 2.629805 2.163022 3.436929 1.094559 3.910543 2.183683 4.706066 3.441119 7.126321 7.807600 4.593851 6.288979 5.644502 5.339002 6.119286 7.973355 7.100213 6.950358 7.756903 8.747940 8.179574 0.000000 5.006383 5.791162 2.430008 3.856156 6.450643 7.010652 6.828120 8.498337 8.347997 8.814042 4.749545 3.437900 2.165597 3.909202 1.093286 3.438895 2.689792 2.180926 3.744762 4.098529 7.069760 6.551750 7.040721 6.732947 6.344215 9.025054 9.073431 8.925155 8.783059 9.919428 8.532808 5.003560 0.000000 5.633654 5.019315 6.100521 6.208334 6.965957 7.817141 7.803295 9.242276 9.228629 9.912274 4.652641 3.447123 3.934194 2.174881 3.438117 1.095141 5.423327 2.181609 7.568743 8.068410 6.913609 7.970561 7.477366 7.452274 7.949089 9.929728 9.314969 9.299228 9.908467 10.928747 10.119630 2.516544 4.348948 0.000000 6.086508 6.207577 4.823742 5.749457 7.582234 8.254886 8.236111 9.781649 9.764605 10.323304 5.431797 3.933567 3.448522 3.438045 2.174482 2.181220 4.681548 1.095123 6.226020 6.554017 7.888696 8.062784 8.034563 8.003588 8.035890 10.357784 10.128807 10.110132 10.331088 11.413731 10.257625 4.351413 2.513444 2.518270 0.000000 4.378083 6.056430 2.121429 2.435228 4.976256 5.150540 4.600480 6.146317 5.694724 5.862725 5.059298 5.000776 4.030244 6.350030 4.796354 6.857446 2.577666 6.190511 1.104197 2.189125 6.028107 4.275268 5.780235 4.936061 3.571733 6.537268 7.075222 6.668141 5.797761 6.845889 5.151840 7.153431 4.519277 7.950878 6.907493 0.000000 5.432739 7.224594 2.053328 3.749517 6.268939 6.236735 6.192327 7.359220 7.322510 7.313207 6.083710 5.654182 4.425337 6.832591 4.702345 7.013283 3.281138 6.067834 1.101628 2.198760 7.305175 5.277387 6.630609 6.564853 5.222626 7.582553 8.309835 8.275170 7.523089 8.301652 6.566508 7.771222 4.095583 8.059976 6.551692 1.809656 0.000000 6.690135 7.987160 3.445432 4.130846 7.372870 7.680111 6.790238 8.610764 7.829631 8.135858 7.073875 6.719515 5.516897 7.922006 5.818270 8.127185 4.195474 7.181954 2.169968 1.105934 8.372044 6.814921 8.319917 6.889394 5.759982 8.998873 9.538797 8.807023 7.684657 9.035468 7.355426 8.837993 5.169938 9.170261 7.636776 2.547941 2.543333 0.000000 6.516876 7.649524 2.732908 4.022863 7.515645 7.937499 7.203625 9.104714 8.474030 8.871596 6.670979 5.957225 4.609148 6.962308 4.525980 6.901708 3.631608 5.798558 2.185563 1.103818 8.432233 7.148887 8.397360 7.193791 6.295107 9.546596 9.950533 9.349665 8.497828 9.871460 8.223935 7.970828 3.711214 7.882121 6.096998 3.107795 2.550241 1.789337 0.000000 5.678227 6.581802 2.795795 2.863507 6.482057 7.111483 5.897741 8.147979 7.115346 7.711669 5.773476 5.367630 4.258412 6.518558 4.652509 6.774163 3.035001 5.957155 2.181900 1.102794 7.362233 6.435801 7.739665 5.760676 5.013368 8.726839 8.940968 7.966424 7.016984 8.673417 7.132691 7.398335 4.201044 7.802001 6.507779 2.516541 3.111031 1.788494 1.796508 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H20O4</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="-0.7779"
                                 y3="-0.826078"
                                 z3="0.390962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.507248"
                                 y3="-2.392841"
                                 z3="-1.321475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.003115"
                                 y3="2.046421"
                                 z3="0.692149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.577705"
                                 y3="1.296233"
                                 z3="-0.996859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.266445"
                                 y3="-0.806549"
                                 z3="0.165317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.891126"
                                 y3="-0.362408"
                                 z3="1.493878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.606653"
                                 y3="0.146374"
                                 z3="-0.994847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.42854"
                                 y3="-0.235506"
                                 z3="1.343565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.143962"
                                 y3="0.269642"
                                 z3="-1.142304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.804487"
                                 y3="0.718244"
                                 z3="0.183607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.021846"
                                 y3="-1.605322"
                                 z3="-0.471638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.448337"
                                 y3="-1.491474"
                                 z3="-0.177437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.122716"
                                 y3="-0.264915"
                                 z3="0.092526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.171692"
                                 y3="-2.707814"
                                 z3="-0.129606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.492237"
                                 y3="-0.291375"
                                 z3="0.459778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.538042"
                                 y3="-2.7227"
                                 z3="0.22187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.463157"
                                 y3="1.059783"
                                 z3="-0.141339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.196457"
                                 y3="-1.511309"
                                 z3="0.532752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.494476"
                                 y3="3.436622"
                                 z3="0.483435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.273446"
                                 y3="4.140036"
                                 z3="-0.631968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.574649"
                                 y3="-1.838746"
                                 z3="-0.095347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.460952"
                                 y3="0.617727"
                                 z3="1.779329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.631016"
                                 y3="-1.082116"
                                 z3="2.292081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.152305"
                                 y3="-0.225293"
                                 z3="-1.929779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.16059"
                                 y3="1.136877"
                                 z3="-0.785078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.865247"
                                 y3="0.121672"
                                 z3="2.295609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.864812"
                                 y3="-1.237116"
                                 z3="1.148599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.566132"
                                 y3="-0.710183"
                                 z3="-1.447978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.379876"
                                 y3="0.983916"
                                 z3="-1.953812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.904686"
                                 y3="0.762397"
                                 z3="0.068238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.463781"
                                 y3="1.744792"
                                 z3="0.431495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.643828"
                                 y3="-3.637529"
                                 z3="-0.364228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.995949"
                                 y3="0.656089"
                                 z3="0.669203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.081946"
                                 y3="-3.672535"
                                 z3="0.258149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.254683"
                                 y3="-1.51459"
                                 z3="0.814607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.417084"
                                 y3="3.383324"
                                 z3="0.247564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.646945"
                                 y3="3.91566"
                                 z3="1.46367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.932912"
                                 y3="5.188585"
                                 z3="-0.719545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.355747"
                                 y3="4.147125"
                                 z3="-0.415199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.104568"
                                 y3="3.642076"
                                 z3="-1.601334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                        </bondArray>
                        <formula concise="C16H20O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.16879999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H20O4/c1-2-19-15(17)13-10-6-7-11-14(13)16(18)20-12-8-4-3-5-9-12/h6-7,10-12H,2-5,8-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,10,8,9,18,16,6,7,15,14,5,13,12,17,11,4,2,3,1/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:40OO1OO1CCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s2;s11;s12;s12;s13;s14;s3s4s13;s15s16;s3;s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4409309 0.2254531 0.1669960</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= 12880 NPrTT= 65460 LenC2= 11358 LenP2D= 35769.</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= 240 RedAO= T EigKep= 7.17D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 233 233 233 233 233 MxSgAt= 40 MxSgA2= 40.</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">-921.003829817518</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-920.857300821536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.146528995982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.224326056440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.367025234905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.253453656993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029127600552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.432065066893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.178611409900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.443692975397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011627908504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.444796026425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001103051028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.445002285090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000206258665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.445025601527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023316436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.445029763713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004162186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.445241151979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000211388266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.445241660803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000508824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.445241450953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000209850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.445241747156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000296203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.445241771526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.445241772091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.445241772177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.445241772234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-921.445241772256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-921.445241772</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.169128628298e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.285468453875e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.879712517076e+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=425391010.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      194710 IEndB=      194710 NGot=   939524096 MDV=   521131727</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   521131727 LenY=   521073686</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=  28920 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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 939523452 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=425208072.</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= 28920 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 3.31D+02 8.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.19D+02 1.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 4.77D-01 8.03D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.77D-04 8.91D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.58D-08 1.13D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 2.79D-12 1.30D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 8.46D-16 2.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 560 with 123 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 185.39 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">225.688 -16.378 201.789 14.865 6.510 128.694</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">365.358 -16.627 361.932 58.217 35.063 237.397</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">PT3448.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-27T11:42:10.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.80567 -18.79424 -18.76034 -18.75194 -10.03167 -10.02432 -9.95847 -9.94817 -9.93978 -9.93811 -9.92434 -9.92371 -9.92330 -9.92229 -9.89666 -9.89224 -9.89084 -9.88820 -9.88802 -9.88177 -1.00698 -0.99737 -0.92984 -0.92071 -0.79938 -0.75133 -0.71881 -0.70765 -0.69024 -0.67003 -0.66576 -0.61372 -0.58794 -0.57076 -0.54993 -0.54441 -0.51833 -0.49849 -0.49253 -0.48005 -0.45563 -0.43309 -0.42714 -0.42228 -0.41943 -0.40216 -0.40051 -0.39467 -0.38995 -0.38796 -0.38337 -0.37045 -0.36539 -0.35475 -0.34943 -0.34396 -0.33444 -0.33180 -0.32980 -0.32444 -0.31936 -0.31471 -0.29668 -0.29503 -0.28824 -0.27528 -0.27069 -0.26544 -0.25577 -0.24688 -0.24430 -0.23813 -0.22736 -0.21797</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="166">-0.09298 -0.06516 -0.02081 -0.00629 0.05092 0.05927 0.08638 0.09334 0.09762 0.10043 0.10521 0.11042 0.11614 0.12018 0.12596 0.13224 0.13345 0.13497 0.14654 0.14811 0.15284 0.15881 0.16835 0.17202 0.17928 0.18585 0.18852 0.19292 0.19512 0.19679 0.20014 0.20434 0.20879 0.21630 0.21828 0.22368 0.22989 0.23328 0.24179 0.24699 0.24942 0.26021 0.26383 0.27378 0.27826 0.28059 0.28781 0.28930 0.29907 0.30691 0.30896 0.31525 0.32150 0.32819 0.32866 0.33362 0.34413 0.35344 0.35575 0.36217 0.36764 0.37085 0.37848 0.38440 0.38778 0.39375 0.40488 0.40742 0.41214 0.41737 0.42853 0.44374 0.44673 0.45203 0.45963 0.46754 0.47268 0.47914 0.49330 0.50458 0.51209 0.52088 0.53046 0.55797 0.56818 0.57247 0.60006 0.61407 0.62300 0.65154 0.67179 0.67813 0.69590 0.70374 0.70689 0.73220 0.74674 0.77582 0.78681 0.81422 0.82386 0.84998 0.86588 0.87168 0.89303 0.90478 0.91024 0.92113 0.93557 0.95616 0.96564 0.96917 0.97847 0.99359 1.00381 1.01539 1.02220 1.03156 1.04302 1.05925 1.08066 1.08777 1.10259 1.11264 1.11976 1.12672 1.13842 1.14541 1.16772 1.17923 1.18817 1.20626 1.21864 1.24084 1.25348 1.27469 1.28520 1.31517 1.33400 1.39617 1.45120 1.46458 1.66715 1.72139 1.74279 1.84787 22.27585 22.46857 22.48184 22.48633 22.55246 22.56853 22.58227 22.59617 22.60630 22.61215 22.66089 22.66859 22.67119 22.69285 22.69779 22.77260 41.50867 41.54048 41.54663 41.59636</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.279455 -0.244127 -0.279829 -0.239572 0.055125 -0.453007 -0.424418 -0.396880 -0.407129 -0.387617 0.163525 0.184534 0.153817 -0.372959 -0.336980 -0.221179 0.171474 -0.222980 -0.257870 -0.664865 0.228413 0.205599 0.212884 0.240828 0.218352 0.204028 0.196014 0.197118 0.204758 0.200956 0.189149 0.268706 0.266848 0.238030 0.236299 0.232201 0.224268 0.218924 0.224727 0.252290</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.279455 -0.244127 -0.279829 -0.239572 0.283538 -0.034524 0.034763 0.003162 -0.005253 0.002488 0.163525 0.184534 0.153817 -0.104253 -0.070132 0.016851 0.171474 0.013319 0.198599 0.031076</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">4.73203794e-01 8.09807076e-01 8.80372089e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.25687740e+02 -1.63775835e+01 2.01789448e+02 1.48651409e+01 6.51036612e+00 1.28693702e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-14.5152 -5.0783 0.0005 0.0008 0.0009 5.6782 9.2825 35.2399 41.4601</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="114">-8.5110 35.1875 41.4004 50.1472 61.1459 77.5388 91.5144 117.1710 129.7686 143.2036 192.1887 213.8908 217.4680 225.6023 244.6548 308.5686 322.1097 333.7989 340.4285 355.0697 403.1602 429.0763 431.7698 445.1170 453.8624 504.6161 523.8417 577.7664 639.9287 670.4418 675.5336 704.2608 749.9474 778.5219 783.6946 786.4318 789.8588 802.7399 816.8495 839.8491 849.1745 876.5424 893.9537 900.9821 913.0879 924.0320 974.8515 997.5608 999.3268 1003.1725 1030.3304 1038.7640 1045.0539 1052.0024 1079.1569 1083.9527 1094.5240 1110.4907 1118.9475 1150.8810 1155.6435 1176.9419 1199.5759 1229.1004 1240.2814 1245.1135 1252.0086 1259.6170 1274.6788 1279.6384 1300.8312 1311.0188 1330.9025 1335.8560 1338.0036 1348.7037 1355.4544 1362.9043 1380.2820 1390.1562 1428.5707 1456.8230 1462.2574 1462.4599 1463.4704 1465.4763 1473.2285 1475.0879 1480.4940 1484.6475 1577.2351 1601.2897 1610.3383 1624.2934 2968.9779 2970.1443 2971.2750 2986.4593 2992.5053 3000.1207 3008.0587 3029.9608 3032.6808 3034.8993 3043.2823 3056.0220 3074.8023 3087.3278 3093.5905 3119.2833 3137.3872 3152.8005 3167.2438 3179.3235</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">3.5047 3.9716 3.1842 4.7068 4.1558 4.4264 4.5961 4.3803 4.2329 4.1864 2.9017 1.6874 1.7779 4.4520 3.2100 3.5084 2.2430 4.0604 4.5628 6.9378 3.7248 3.5221 2.8429 3.4144 2.4916 2.3456 4.7431 3.4166 6.1611 6.0502 5.7811 4.0163 2.9840 2.7766 2.7147 1.4695 1.8822 3.3584 1.5372 2.4863 3.4792 1.7745 1.5726 1.5176 2.9291 1.8497 1.4039 2.8295 2.8232 1.3591 3.9314 4.6727 1.7683 1.1254 2.3424 1.5467 2.1495 2.6741 1.8351 2.3147 1.6787 1.0615 1.5181 3.3851 1.3667 2.5556 1.3010 1.3094 1.3659 1.1960 1.2782 1.3017 1.3552 1.5382 1.4796 1.5411 1.2873 1.4929 10.5686 1.2315 2.1979 1.1031 1.0807 1.0549 1.0900 1.0894 1.0843 2.5229 1.1006 1.0584 7.4102 6.6502 10.7688 9.8840 1.0659 1.0613 1.0626 1.0628 1.0361 1.0761 1.0704 1.0597 1.0956 1.0974 1.1005 1.1026 1.1026 1.0974 1.1029 1.1059 1.0862 1.0911 1.0962 1.0980</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0001 0.0029 0.0032 0.0070 0.0092 0.0157 0.0227 0.0354 0.0420 0.0506 0.0631 0.0455 0.0495 0.1335 0.1132 0.1968 0.1371 0.2666 0.3116 0.5153 0.3567 0.3821 0.3123 0.3986 0.3024 0.3519 0.7669 0.6720 1.4865 1.6023 1.5544 1.1737 0.9888 0.9915 0.9823 0.5355 0.6918 1.2751 0.6043 1.0333 1.4781 0.8033 0.7404 0.7258 1.4388 0.9305 0.7861 1.6590 1.6612 0.8058 2.4589 2.9707 1.1379 0.7338 1.6073 1.0707 1.5172 1.9430 1.3537 1.8064 1.3209 0.8663 1.2870 3.0130 1.2387 2.3343 1.2015 1.2241 1.3076 1.1539 1.2743 1.3182 1.4143 1.6173 1.5607 1.6517 1.3934 1.6339 11.8632 1.4022 2.6428 1.3793 1.3614 1.3293 1.3755 1.3784 1.3865 3.2344 1.4213 1.3745 10.8611 10.0467 16.4533 15.3642 5.5357 5.5164 5.5270 5.5851 5.4666 5.7068 5.7063 5.7320 5.9369 5.9551 6.0051 6.0671 6.1419 6.1630 6.2188 6.3399 6.2995 6.3899 6.4788 6.5391</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.1236 0.3975 0.5423 2.0850 2.3373 0.3314 0.4225 0.6805 1.5954 1.6197 2.8279 1.5691 1.1928 1.1382 1.9084 9.5702 1.8311 8.9554 3.8425 6.3087 3.4994 1.2328 1.3917 0.9762 0.8325 0.7152 3.2192 4.0192 4.1507 3.1943 3.0624 63.0062 17.1887 13.3614 6.0786 18.3371 15.9511 3.4864 1.4379 10.2155 1.7235 4.1251 15.7869 6.1688 23.6071 0.8866 2.8038 58.9775 12.4063 0.6329 117.5149 186.9250 1.1186 0.4456 185.6140 57.4196 19.6766 1.5427 36.0278 1.2991 34.2077 0.3936 3.8836 163.3844 27.2239 287.4859 8.7147 1.9260 24.4257 6.9814 27.1414 4.4592 0.6169 1.0397 0.6519 0.6479 3.2946 5.3914 9.5873 24.6691 9.4127 16.9081 2.3228 12.7132 7.9292 11.2890 23.5973 17.9788 1.2697 14.0302 35.8163 59.2013 124.0125 148.1571 33.4191 37.2984 36.6996 14.4178 21.0150 1.6966 28.3369 28.9328 67.9215 62.3874 40.8374 52.8423 32.0086 34.8654 1.2134 32.2444 2.2040 9.8640 12.3380 13.7440</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="13680">0.02 0.02 -0.01 -0.02 -0.10 0.10 -0.06 -0.03 0.05 0.00 0.00 -0.02 0.01 0.01 0.03 0.06 0.18 -0.01 -0.01 -0.13 -0.08 0.06 0.19 0.03 -0.01 -0.12 -0.04 0.04 0.06 -0.07 0.00 -0.04 0.03 0.00 -0.02 -0.01 -0.01 -0.01 -0.02 0.03 -0.01 -0.04 0.00 0.01 -0.06 0.03 0.01 -0.07 -0.02 -0.01 0.00 0.02 0.02 -0.08 -0.08 -0.03 0.09 -0.05 0.02 0.15 -0.01 -0.02 0.16 0.09 0.20 -0.14 0.07 0.27 0.07 -0.05 -0.25 -0.05 0.02 -0.11 -0.21 0.09 0.31 0.00 0.03 0.17 0.16 -0.04 -0.15 0.09 -0.02 -0.21 -0.12 0.04 0.07 -0.04 0.07 0.08 -0.21 0.03 -0.01 -0.03 -0.01 0.01 -0.06 0.05 0.02 -0.09 0.03 0.03 -0.11 -0.07 -0.04 0.04 -0.12 -0.07 0.11 -0.06 0.02 0.18 -0.05 0.03 0.19 0.00 0.06 0.12 0.03 -0.04 0.00 0.02 -0.05 0.00 -0.10 -0.03 -0.01 0.00 -0.08 -0.07 0.03 0.02 -0.02 0.03 -0.05 0.00 0.09 0.11 0.04 0.04 0.04 -0.02 0.10 0.20 0.02 0.11 0.14 0.04 0.02 -0.05 0.00 0.02 -0.04 0.00 0.00 -0.03 -0.01 0.04 -0.03 0.03 0.00 0.00 0.00 0.04 0.00 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                        id="a31"
                        x3="-4.413278"
                        y3="2.163884"
                        z3="0.525143"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.241365"
                        y3="-3.621648"
                        z3="-0.682362"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.88112"
                        y3="0.24206"
                        z3="1.08938"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.617201"
                        y3="-3.976868"
                        z3="0.06745"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.931951"
                        y3="-2.03918"
                        z3="0.993993"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.592905"
                        y3="3.333695"
                        z3="0.858507"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.7759"
                        y3="3.572662"
                        z3="2.20694"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.325023"
                        y3="5.100083"
                        z3="0.248882"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.62642"
                        y3="3.894345"
                        z3="0.481882"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.422516"
                        y3="3.680213"
                        z3="-0.83425"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.16879999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H20O4/c1-2-19-15(17)13-10-6-7-11-14(13)16(18)20-12-8-4-3-5-9-12/h6-7,10-12H,2-5,8-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,10,8,9,18,16,6,7,15,14,5,13,12,17,11,4,2,3,1/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:40OO1OO1CCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s2;s11;s12;s12;s13;s14;s3s4s13;s15s16;s3;s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
