<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000219457</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-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="-1.27669"
                        y3="-1.58907"
                        z3="1.56611"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.57724"
                        y3="2.1716"
                        z3="-1.24935"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.37195"
                        y3="0.29976"
                        z3="2.33926"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.95815"
                        y3="2.26972"
                        z3="0.50193"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.00237"
                        y3="0.05435"
                        z3="-0.65785"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.39838"
                        y3="-1.37938"
                        z3="-0.23621"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.16983"
                        y3="0.94904"
                        z3="-0.18084"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.65869"
                        y3="0.51398"
                        z3="-0.07362"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.9373"
                        y3="-1.40671"
                        z3="-0.18598"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.42316"
                        y3="0.05683"
                        z3="-0.20339"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.48123"
                        y3="-0.23493"
                        z3="-0.70773"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.89174"
                        y3="0.10886"
                        z3="-0.07607"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.01499"
                        y3="-0.64064"
                        z3="-0.8361"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.41184"
                        y3="-0.43416"
                        z3="-0.23817"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.81827"
                        y3="-0.30318"
                        z3="1.39493"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.21247"
                        y3="1.60139"
                        z3="-0.17015"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.49046"
                        y3="-1.07579"
                        z3="-1.12167"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.88358"
                        y3="-0.88752"
                        z3="-0.52618"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.95071"
                        y3="0.10034"
                        z3="-1.77119"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.97862"
                        y3="-1.62581"
                        z3="0.75451"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.00371"
                        y3="-2.12892"
                        z3="-0.93854"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.98567"
                        y3="1.32475"
                        z3="0.84118"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.28654"
                        y3="1.83583"
                        z3="-0.82205"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.66206"
                        y3="0.39083"
                        z3="1.02864"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.53833"
                        y3="1.60413"
                        z3="-0.24722"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.29022"
                        y3="-1.93016"
                        z3="0.71778"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.34837"
                        y3="-1.96213"
                        z3="-1.04556"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.02597"
                        y3="0.25367"
                        z3="-1.10625"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.07661"
                        y3="0.27104"
                        z3="0.6579"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.64246"
                        y3="-1.3300"
                        z3="-0.63941"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.43931"
                        y3="0.00562"
                        z3="-1.79205"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.0017"
                        y3="-0.32346"
                        z3="-1.89856"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.77681"
                        y3="-1.72639"
                        z3="-0.83357"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.6317"
                        y3="0.6445"
                        z3="-0.10254"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.45078"
                        y3="-0.87399"
                        z3="0.77993"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.28211"
                        y3="-2.15651"
                        z3="-1.24848"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.45807"
                        y3="-0.63742"
                        z3="-2.13852"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.96555"
                        y3="-1.34745"
                        z3="0.46554"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.65158"
                        y3="-1.34126"
                        z3="-1.16258"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.13564"
                        y3="0.17379"
                        z3="-0.41396"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.19995"
                        y3="-1.89034"
                        z3="2.51406"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.80825"
                        y3="3.13669"
                        z3="-1.35208"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
               </bondArray>
               <formula concise="C14H24O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.1473999999999</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/C14H24O4/c1-2-3-9-14(12(15)16,13(17)18)10-8-11-6-4-5-7-11/h11,15,17H,2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,14,9,10,6,7,8,13,11,5,15,16,12,1,3,2,4/E:(4,5)(6,7)(12,13)(15,17)(16,18)/CRV:12.3,13.3,16.1,18.1/rA:42OOO1O1CCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7s9;s8;s11;s12;s13;s1s3s12;s2s4s12;s14;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s17;s17;s18;s18;s18;s1;s2;/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-2772.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=000219457.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000219457</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 16 16 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">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 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">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 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="42">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 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">15 41 16 42 15 16 6 7 8 19 9 20 21 10 22 23 11 24 25 10 26 27 28 29 12 30 31 13 15 16 14 32 33 17 34 35 18 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.3758 0.9976 1.376 0.9977 1.206 1.206 1.546 1.5463 1.5356 1.1155 1.54 1.1038 1.1004 1.5386 1.1044 1.1005 1.5328 1.1091 1.1104 1.5422 1.1024 1.1029 1.1033 1.1021 1.5499 1.109 1.1115 1.5495 1.5294 1.5295 1.5334 1.1089 1.1116 1.5348 1.1092 1.1097 1.5267 1.1079 1.1078 1.0963 1.0958 1.0966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="80">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 A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">15 16 6 6 6 7 7 8 5 5 5 9 9 20 5 5 5 10 10 22 5 5 5 11 11 24 6 6 6 10 10 26 7 7 7 9 9 28 8 8 8 12 12 30 11 11 11 13 13 15 12 12 12 14 14 32 13 13 13 17 17 34 1 1 3 2 2 4 14 14 14 18 18 36 17 17 17 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 2 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">41 42 7 8 19 8 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 12 30 31 30 31 31 13 15 16 15 16 16 14 32 33 32 33 33 17 34 35 34 35 35 3 12 12 4 12 12 18 36 37 36 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">112.0136 112.0083 105.0139 113.4502 108.8023 111.7214 108.6028 109.0785 106.3395 110.7574 111.4535 110.2903 111.5397 106.5221 105.9605 110.8815 111.5039 110.2837 111.8592 106.4247 111.6254 110.0117 109.2215 111.0528 109.3739 105.3495 107.3148 110.7983 110.8538 111.0388 110.5918 106.2898 107.0678 110.7073 111.0271 110.5288 111.2485 106.3132 113.7977 110.2005 109.0762 108.8265 108.4313 106.2187 109.5693 106.8386 112.1566 112.1029 106.8473 109.3988 113.8249 108.8399 108.4221 110.2436 109.0157 106.2008 111.065 111.0513 109.6538 109.7332 109.7403 105.4439 119.5471 110.8217 129.5093 119.53 110.844 129.5065 111.4198 109.9695 110.0232 109.666 109.6282 105.9883 111.6755 111.2204 111.6544 107.4137 107.2343 107.4036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="124">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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">41 41 42 42 7 7 7 8 8 8 19 19 19 6 6 6 8 8 8 19 19 19 6 6 6 7 7 7 19 19 19 5 5 5 20 20 20 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 8 8 8 30 30 30 31 31 31 11 11 11 15 15 15 16 16 16 11 11 13 13 16 16 11 11 13 13 15 15 12 12 12 32 32 32 33 33 33 13 13 13 34 34 34 35 35 35 14 14 14 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">15 15 16 16 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 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="124">3 12 4 12 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 12 30 31 12 30 31 12 30 31 7 28 29 7 28 29 7 28 29 13 15 16 13 15 16 13 15 16 14 32 33 14 32 33 14 32 33 1 3 1 3 1 3 2 4 2 4 2 4 17 34 35 17 34 35 17 34 35 18 36 37 18 36 37 18 36 37 38 39 40 38 39 40 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="124">1.18 177.5396 0.9517 177.3482 -26.8183 93.0212 -148.5732 -149.0954 -29.2558 89.1497 89.2994 -150.8611 -32.4556 28.8157 -90.8555 150.7475 152.2072 32.536 -85.861 -87.4393 152.8894 34.4924 -70.1083 53.6466 168.8181 171.4172 -64.8279 50.3436 51.3425 175.0974 -69.7311 14.6888 136.0657 -106.174 -105.4537 15.9232 133.6836 136.3889 -102.2342 15.5261 -19.9051 100.6408 -141.5181 100.157 -139.2971 -21.456 -141.6092 -21.0633 96.7778 175.4249 52.8727 -63.368 52.26 -70.2922 173.4671 -63.5902 173.8575 57.6169 3.2367 -117.4228 124.7103 -117.989 121.3515 3.4846 124.2648 3.6053 -114.2616 177.0075 -61.3367 58.5265 -59.6883 61.9674 -178.1694 55.4416 177.0973 -63.0395 176.6063 -60.0045 55.1064 58.1697 -178.4412 -63.3303 -61.6679 61.7213 176.8322 -92.2791 83.6153 27.762 -156.3435 146.0982 -38.0074 27.0486 -157.0159 -93.0295 82.906 145.4073 -38.6573 173.8806 51.4728 -64.6599 51.2585 -71.1493 172.718 -64.9498 172.6424 56.5097 179.4082 57.5931 -58.7878 -57.4233 -179.2383 64.3807 57.9994 -63.8156 179.8034 -60.3707 179.6433 59.6844 61.62 -58.366 -178.3249 177.5966 57.6106 -62.3483</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">252</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 12246 NPrTT= 61176 LenC2= 10761 LenP2D= 34167.</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= 228 RedAO= T EigKep= 1.07D-03 NBF= 228</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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 11 out of a maximum of 252</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="120">0.00137 0.00231 0.00290 0.00296 0.00306 0.00316 0.00334 0.00399 0.00413 0.00641 0.00708 0.01928 0.02004 0.02011 0.02014 0.03141 0.03487 0.03512 0.03517 0.03618 0.03815 0.03862 0.04045 0.04121 0.04154 0.04522 0.04724 0.04768 0.04808 0.04822 0.04831 0.04871 0.05066 0.05408 0.05490 0.05539 0.05563 0.05573 0.05607 0.05710 0.06201 0.06340 0.06999 0.07098 0.07156 0.07207 0.08175 0.08303 0.08344 0.08788 0.08808 0.08849 0.09427 0.11263 0.12072 0.12125 0.12211 0.12579 0.12601 0.13372 0.15228 0.15973 0.15996 0.16002 0.16008 0.16192 0.16812 0.19254 0.20486 0.21785 0.21911 0.21941 0.22465 0.23535 0.24354 0.24956 0.25420 0.26234 0.26365 0.27257 0.27371 0.27720 0.28107 0.28222 0.28650 0.28932 0.29107 0.29220 0.29459 0.29678 0.31250 0.31986 0.32120 0.32440 0.32478 0.32644 0.32703 0.32716 0.32783 0.32820 0.32837 0.32877 0.32989 0.33228 0.33310 0.33357 0.33416 0.33450 0.33627 0.33637 0.34054 0.34091 0.34202 0.35284 0.47711 0.48109 0.48433 0.49874 0.90493 1.01906</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.43415856D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00198941 0.00000248 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000148 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="246">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 R42 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 A75 A76 A77 A78 A79 A80 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="246">2.65818 1.88161 2.65807 1.88169 2.35539 2.35557 2.93735 2.93123 2.91827 2.10181 2.94816 2.09663 2.08852 2.93566 2.09581 2.08887 2.91835 2.09413 2.09301 2.96526 2.08798 2.08919 2.09037 2.08771 2.97151 2.09157 2.08964 2.97136 2.90052 2.89981 2.91713 2.09408 2.08966 2.92232 2.09254 2.09265 2.91704 2.09612 2.09695 2.09046 2.08908 2.09049 1.89171 1.89116 1.78550 2.00550 1.89467 1.98293 1.89086 1.89854 1.83860 1.89672 1.97456 1.92524 1.95775 1.87080 1.82548 1.90151 1.96838 1.92707 1.96831 1.87289 1.96231 1.89803 1.90453 1.92984 1.90551 1.86071 1.84906 1.94076 1.93275 1.95148 1.92739 1.86371 1.84258 1.92146 1.95349 1.92305 1.95827 1.86588 2.02541 1.92037 1.90488 1.86346 1.86819 1.87549 1.89261 1.86470 1.97141 1.96586 1.86687 1.90430 2.02839 1.86963 1.86496 1.91693 1.90424 1.87336 1.94855 1.93229 1.91235 1.90618 1.90334 1.85878 2.11678 1.94148 2.22064 2.11684 1.94355 2.21850 1.96581 1.90647 1.90860 1.91174 1.91199 1.85599 1.93602 1.94590 1.93770 1.88203 1.87710 1.88236 0.00265 3.05173 0.00442 3.05322 -0.64084 1.42224 -2.78537 -2.79792 -0.73484 1.34074 1.35558 -2.86453 -0.78895 0.69906 -1.36152 2.84410 2.87121 0.81063 -1.26693 -1.30015 2.92246 0.84489 -1.12307 1.02003 3.04332 3.11204 -1.02804 0.99524 1.00453 -3.13555 -1.11227 0.34186 2.46567 -1.74835 -1.70195 0.42186 2.49102 2.49712 -1.66226 0.40691 -0.49172 1.58350 -2.62703 1.55134 -2.65663 -0.58397 -2.63681 -0.56159 1.51107 -3.11017 1.05541 -0.99849 1.04790 -1.06970 -3.12361 -0.99394 -3.11154 1.11774 0.09135 -1.98281 2.22360 -2.02556 2.18347 0.10668 2.18507 0.11091 -1.96587 3.11983 -1.04010 1.05384 -1.01567 1.10758 -3.08166 0.98863 3.11188 -1.07736 3.10616 -1.02697 0.97629 1.04621 -3.08691 -1.08365 -1.04587 1.10419 3.10744 -1.47352 1.56875 0.60278 -2.63814 2.67310 -0.56782 0.58366 -2.65738 -1.49727 1.54487 2.65473 -0.58631 -3.10672 1.04872 -0.99632 1.05124 -1.07651 -3.12155 -0.99771 -3.12545 1.11269 3.14087 1.01248 -1.01209 -0.99959 -3.12798 1.13063 1.02523 -1.10316 -3.12774 -1.04143 -3.13920 1.04467 1.08398 -1.01379 -3.11312 3.11346 1.01569 -1.08363</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">0.000069 0.000015 0.008829 0.001990</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">-3.604997e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">15 41 16 42 15 16 6 7 8 19 9 20 21 10 22 23 11 24 25 10 26 27 28 29 12 30 31 13 15 16 14 32 33 17 34 35 18 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4066 0.9957 1.4066 0.9957 1.2464 1.2465 1.5544 1.5511 1.5443 1.1122 1.5601 1.1095 1.1052 1.5535 1.1091 1.1054 1.5443 1.1082 1.1076 1.5691 1.1049 1.1056 1.1062 1.1048 1.5725 1.1068 1.1058 1.5724 1.5349 1.5345 1.5437 1.1081 1.1058 1.5464 1.1073 1.1074 1.5436 1.1092 1.1097 1.1062 1.1055 1.1062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">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 A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">15 16 6 6 6 7 7 8 5 5 5 9 9 20 5 5 5 10 10 22 5 5 5 11 11 24 6 6 6 10 10 26 7 7 7 9 9 28 8 8 8 12 12 30 11 11 11 13 13 15 12 12 12 14 14 32 13 13 13 17 17 34 1 1 3 2 2 4 14 14 14 18 18 36 17 17 17 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 2 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">41 42 7 8 19 8 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 12 30 31 30 31 31 13 15 16 15 16 16 14 32 33 32 33 33 17 34 35 34 35 35 3 12 12 4 12 12 18 36 37 36 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">108.3872 108.3552 102.3019 114.9066 108.5568 113.6134 108.338 108.778 105.3439 108.6742 113.1342 110.3082 112.1709 107.1887 104.5922 108.9483 112.7799 110.4127 112.7758 107.3089 112.4322 108.7492 109.1214 110.5717 109.1777 106.6109 105.9433 111.1974 110.7384 111.8114 110.4316 106.7826 105.5718 110.0914 111.9267 110.1827 112.2004 106.9072 116.0474 110.029 109.1418 106.7684 107.0393 107.4577 108.4385 106.8394 112.9534 112.6354 106.9638 109.1081 116.2184 107.1217 106.8542 109.8318 109.1049 107.3356 111.6435 110.7121 109.5695 109.216 109.0531 106.5001 121.2827 111.2384 127.2334 121.286 111.3571 127.1105 112.6324 109.2325 109.3546 109.5349 109.549 106.3403 110.9259 111.4917 111.0219 107.8325 107.5496 107.8514</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="123">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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">41 41 42 42 7 7 7 8 8 8 19 19 19 6 6 6 8 8 8 19 19 19 6 6 6 7 7 7 19 19 19 5 5 5 20 20 20 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 8 8 8 30 30 30 31 31 31 11 11 11 15 15 15 16 16 16 11 11 13 13 16 16 11 11 13 13 15 15 12 12 12 32 32 32 33 33 33 13 13 13 34 34 34 35 35 35 14 14 14 36 36 36 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">15 15 16 16 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 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">3 12 4 12 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 12 30 31 12 30 31 12 30 31 7 28 29 7 28 29 7 28 29 13 15 16 13 15 16 13 15 16 14 32 33 14 32 33 14 32 33 1 3 1 3 1 3 2 4 2 4 2 4 17 34 35 17 34 35 17 34 35 18 36 37 18 36 37 18 36 37 38 39 40 38 39 40 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">0.1516 174.8511 0.2531 174.9369 -36.7173 81.4883 -159.5897 -160.309 -42.1034 76.8185 77.6687 -164.1257 -45.2037 40.0532 -78.0091 162.9549 164.5083 46.4459 -72.59 -74.4932 167.4444 48.4085 -64.3474 58.4437 174.3692 178.3065 -58.9025 57.0231 57.5551 -179.6539 -63.7283 19.5874 141.2725 -100.173 -97.5144 24.1707 142.7252 143.0746 -95.2402 23.3143 -28.1734 90.7278 -150.5179 88.8853 -152.2134 -33.4591 -151.0778 -32.1766 86.5777 -178.1996 60.4706 -57.2095 60.0404 -61.2894 -178.9695 -56.9484 -178.2782 64.0417 5.234 -113.6065 127.4027 -116.0561 125.1033 6.1126 125.1951 6.3546 -112.6362 178.7532 -59.5935 60.3807 -58.1937 63.4596 -176.5662 56.6445 178.2978 -61.7281 177.9697 -58.8409 55.9373 59.9436 -176.867 -62.0889 -59.9242 63.2651 178.0433 -84.4262 89.8829 34.5367 -151.1542 153.1574 -32.5335 33.4413 -152.2568 -85.7874 88.5144 152.1049 -33.5933 -178.002 60.0872 -57.085 60.2315 -61.6793 -178.8516 -57.1646 -179.0753 63.7524 179.9588 58.011 -57.9887 -57.2721 -179.2198 64.7804 58.7415 -63.2063 -179.2061 -59.6693 -179.8626 59.855 62.1072 -58.0861 -178.3685 178.388 58.1947</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.276691"
                                 y3="-1.58907"
                                 z3="1.566109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.57724"
                                 y3="2.171596"
                                 z3="-1.249345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.371949"
                                 y3="0.299758"
                                 z3="2.339259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.958154"
                                 y3="2.269719"
                                 z3="0.501925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.002369"
                                 y3="0.054347"
                                 z3="-0.657854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.39838"
                                 y3="-1.379375"
                                 z3="-0.236211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.169828"
                                 y3="0.949041"
                                 z3="-0.180842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.658691"
                                 y3="0.51398"
                                 z3="-0.073621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.937296"
                                 y3="-1.406708"
                                 z3="-0.185982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.423161"
                                 y3="0.056833"
                                 z3="-0.203389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.481234"
                                 y3="-0.234932"
                                 z3="-0.707733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.89174"
                                 y3="0.108861"
                                 z3="-0.076068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.014987"
                                 y3="-0.640637"
                                 z3="-0.836102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.411837"
                                 y3="-0.434156"
                                 z3="-0.23817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.818274"
                                 y3="-0.30318"
                                 z3="1.394932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.212469"
                                 y3="1.601385"
                                 z3="-0.17015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.490461"
                                 y3="-1.075787"
                                 z3="-1.12167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.883584"
                                 y3="-0.887521"
                                 z3="-0.526182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.95071"
                                 y3="0.10034"
                                 z3="-1.771185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.978617"
                                 y3="-1.625812"
                                 z3="0.754508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.003711"
                                 y3="-2.128919"
                                 z3="-0.93854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.985672"
                                 y3="1.324747"
                                 z3="0.841183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.286538"
                                 y3="1.835829"
                                 z3="-0.822053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.662062"
                                 y3="0.390829"
                                 z3="1.028644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.538325"
                                 y3="1.604129"
                                 z3="-0.247223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.29022"
                                 y3="-1.93016"
                                 z3="0.717781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.348365"
                                 y3="-1.96213"
                                 z3="-1.045557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.025967"
                                 y3="0.253669"
                                 z3="-1.106252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.076613"
                                 y3="0.271035"
                                 z3="0.657898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.642455"
                                 y3="-1.329997"
                                 z3="-0.639409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.439308"
                                 y3="0.005624"
                                 z3="-1.792046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.001703"
                                 y3="-0.323463"
                                 z3="-1.898564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.77681"
                                 y3="-1.726392"
                                 z3="-0.83357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.631696"
                                 y3="0.6445"
                                 z3="-0.102535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.450777"
                                 y3="-0.873986"
                                 z3="0.779931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.282112"
                                 y3="-2.15651"
                                 z3="-1.248482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.458065"
                                 y3="-0.637419"
                                 z3="-2.138519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.965554"
                                 y3="-1.347449"
                                 z3="0.465542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.651581"
                                 y3="-1.341261"
                                 z3="-1.162582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.135639"
                                 y3="0.173789"
                                 z3="-0.413958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.199946"
                                 y3="-1.890337"
                                 z3="2.514059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.808253"
                                 y3="3.136691"
                                 z3="-1.352078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                        </bondArray>
                        <formula concise="C14H24O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.1473999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24O4/c1-2-3-9-14(12(15)16,13(17)18)10-8-11-6-4-5-7-11/h11,15,17H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,14,9,10,6,7,8,13,11,5,15,16,12,1,3,2,4/E:(4,5)(6,7)(12,13)(15,17)(16,18)/CRV:12.3,13.3,16.1,18.1/rA:42OOO1O1CCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7s9;s8;s11;s12;s13;s1s3s12;s2s4s12;s14;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s17;s17;s18;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 4.749592 0.000000 2.232485 4.052654 0.000000 4.060435 2.232375 3.126114 0.000000 5.094819 4.200739 4.519838 5.555155 0.000000 5.014840 5.425992 4.864968 6.523280 1.546016 0.000000 6.257668 5.017070 5.234522 6.305753 1.546279 2.453512 0.000000 3.965854 3.021491 3.160914 4.061458 1.535598 2.576382 2.550801 0.000000 6.458848 6.659212 6.121842 7.844524 2.470078 1.539978 2.477617 3.801436 0.000000 7.122369 6.447562 6.333038 7.738097 2.463083 2.482641 1.538632 3.794345 1.542180 0.000000 3.177160 2.684229 3.209046 3.699617 2.538167 3.168884 3.909620 1.532766 4.637000 4.976156 0.000000 2.393304 2.393818 2.477989 2.478028 3.937706 4.543745 5.131895 2.582407 6.023844 6.316399 1.549920 0.000000 2.686117 3.185364 3.696868 3.203704 5.068396 5.496376 6.419375 3.925612 7.024511 7.497522 2.532231 1.549543 0.000000 3.024582 3.980874 4.052492 3.157828 6.446457 6.875500 7.707020 5.161036 8.405748 8.848699 3.926345 2.583028 1.533410 0.000000 1.375849 3.629713 1.206024 2.952388 4.351904 4.647472 5.378874 2.993285 6.069897 6.452887 2.472767 1.529384 2.554117 3.067694 0.000000 3.632867 1.375979 2.949210 1.205986 4.516198 5.490831 5.421696 3.071698 6.846056 6.813100 2.555325 1.529492 2.472689 2.997545 2.496445 0.000000 4.220892 5.086757 5.552684 4.499005 7.591761 7.944181 8.943472 6.437223 9.479854 10.020278 5.059262 3.930327 2.529600 1.534826 4.518314 4.337957 0.000000 5.108162 6.167532 6.324437 5.141417 8.936700 9.299509 10.225620 7.684720 10.838669 11.350704 6.400761 5.110175 3.888836 2.529432 5.448807 5.304783 1.526709 0.000000 5.644693 4.124179 5.289195 5.828394 1.115477 2.178557 2.176174 2.173047 2.954757 2.927950 2.709548 4.199752 5.107012 6.566416 4.938863 4.706220 7.561493 8.976116 0.000000 4.332169 5.574931 4.176787 6.293701 2.195055 1.103837 2.987261 2.647019 2.183793 3.118438 3.210859 4.321876 5.332606 6.575968 4.071349 5.369823 7.720732 8.984645 3.059331 0.000000 4.988642 5.604841 5.295047 6.785504 2.201235 1.100384 3.377539 3.089026 2.196971 3.342409 3.162807 4.574501 5.235724 6.672480 4.835906 5.681704 7.570022 8.983046 2.380274 1.766397 0.000000 6.058738 5.089953 4.720561 6.028029 2.197251 2.969506 1.104357 2.628507 3.069447 2.182913 4.136765 5.109685 6.533294 7.679966 5.102419 5.302829 9.025530 10.206176 3.065091 3.118889 4.007427 0.000000 6.955772 4.894043 5.835658 6.398231 2.202210 3.386676 1.100530 3.035295 3.367806 2.199883 4.333758 5.509399 6.770694 8.047281 5.962339 5.542474 9.252188 10.532595 2.386883 4.022333 4.168746 1.765808 0.000000 3.584011 3.657163 2.421406 4.112618 2.180348 2.783573 2.839603 1.109128 3.928564 3.971816 2.191104 2.796748 4.249928 5.294324 2.601515 3.341479 6.680445 7.809509 3.095810 2.423904 3.466838 2.511276 3.521502 0.000000 4.626987 2.408710 3.469931 3.637251 2.171144 3.515853 2.712629 1.110428 4.541134 4.181865 2.170635 2.858380 4.244029 5.353391 3.447907 2.751875 6.655289 7.833956 2.564892 3.675653 4.069511 2.692989 2.817231 1.765005 0.000000 6.630258 7.424357 6.297768 8.380006 3.326395 2.189183 3.217546 4.448386 1.102427 2.194167 5.294548 6.557776 7.579147 8.881310 6.357617 7.452865 9.988756 11.291078 3.973813 2.331842 2.830376 3.508774 4.190601 4.318235 5.243963 0.000000 7.131013 7.227864 7.021048 8.584199 3.117722 2.190225 3.257545 4.548568 1.102878 2.188847 5.175548 6.645888 7.483927 8.929038 6.836340 7.517281 9.878962 11.295185 3.244853 2.994837 2.353014 4.027441 3.949927 4.840202 5.279389 1.764586 0.000000 7.991622 6.877591 7.266842 8.390285 3.063158 3.213723 2.187505 4.495241 2.188368 1.103305 5.580467 6.995493 8.095042 9.502569 7.308190 7.422101 10.600139 11.978155 3.150056 4.034999 3.852127 3.017037 2.368462 4.860068 4.764515 2.938967 2.317886 0.000000 7.639104 7.177985 6.664214 8.281096 3.350990 3.270507 2.190663 4.484660 2.196588 1.102133 5.781800 7.008777 8.278718 9.556721 6.957903 7.455616 10.800178 12.074378 3.962430 3.633860 4.213208 2.348603 2.800572 4.431711 4.815853 2.338217 2.901574 1.764962 0.000000 2.935055 3.757769 3.543668 4.585168 2.736045 2.785701 4.224531 2.180161 4.319391 4.996855 1.108976 2.177480 2.752436 4.171428 2.706774 3.500564 5.161785 6.542002 2.941908 2.736451 2.510635 4.518508 4.830647 2.604466 3.092812 4.878922 4.765515 5.630998 5.811745 0.000000 4.094497 2.453432 4.220466 4.016996 2.803221 3.618695 4.171666 2.167557 4.980564 5.231180 1.111467 2.174150 2.712019 4.176033 3.440015 2.811648 5.091314 6.509922 2.513274 3.949001 3.443967 4.609846 4.369407 3.098355 2.479826 5.794639 5.341174 5.634057 6.152388 1.775873 0.000000 3.759170 2.945488 4.582974 3.533955 5.169414 5.747979 6.531281 4.174951 7.228836 7.625408 2.755157 2.177249 1.108874 2.181201 3.499719 2.704689 2.713572 4.155790 4.972145 5.791243 5.406985 6.787597 6.735235 4.743620 4.355954 7.911945 7.578677 8.087294 8.494005 3.096797 2.465396 0.000000 2.455084 4.099530 4.018179 4.217266 5.103181 5.221097 6.553358 4.171266 6.752836 7.444233 2.709068 2.173778 1.111575 2.167415 2.812569 3.439870 2.805386 4.202831 5.154175 5.014598 4.798586 6.732046 7.032335 4.447056 4.735641 7.238171 7.132225 8.054708 8.239566 2.459201 2.971487 1.775669 0.000000 3.649556 3.602346 4.087439 2.409865 6.683373 7.316824 7.807858 5.292076 8.811472 9.074467 4.249219 2.791947 2.191676 1.109159 3.325034 2.602472 2.176121 2.756368 6.812384 7.041667 7.240123 7.705688 8.039614 5.419206 5.260317 9.322144 9.398154 9.717543 9.745204 4.738696 4.453727 2.611427 3.097764 0.000000 2.419932 4.653036 3.645320 3.491145 6.676236 6.942544 7.894310 5.362990 8.460293 8.976643 4.252322 2.871827 2.174283 1.109728 2.762991 3.469890 2.176638 2.761279 6.959636 6.473252 6.796206 7.754931 8.353173 5.272830 5.664560 8.804794 9.052147 9.728205 9.596725 4.356262 4.745687 3.094709 2.476317 1.765581 0.000000 4.156497 5.697243 5.847607 5.296811 7.635469 7.785794 9.067502 6.618531 9.310671 10.009167 5.164720 4.242768 2.758221 2.178213 4.735044 4.970642 1.107905 2.167202 7.594755 7.550616 7.292465 9.210977 9.462683 6.856197 7.001601 9.774813 9.634576 10.587053 10.808813 5.030453 5.221311 2.997154 2.575595 3.095463 2.539773 0.000000 4.975043 4.872576 6.133934 4.655422 7.637341 8.117450 8.988320 6.557761 9.626890 10.092836 5.158083 4.186802 2.768561 2.178815 5.083805 4.406882 1.107790 2.166630 7.454473 8.040570 7.703416 9.166538 9.182490 6.967365 6.675195 10.240053 9.955676 10.572348 10.937307 5.361185 4.951546 2.487943 3.174568 2.543901 3.096440 1.769396 0.000000 4.822351 6.660213 6.124747 5.398563 9.146075 9.390247 10.412380 7.866685 10.922460 11.494447 6.646453 5.306389 4.219104 2.801925 5.333737 5.629524 2.183791 1.096252 9.305848 8.953166 9.112072 10.310608 10.811871 7.843419 8.094940 11.273670 11.430924 12.199618 12.151966 6.699776 6.924577 4.727543 4.401916 3.120491 2.578199 2.535041 3.091569 0.000000 6.032960 7.017500 7.374931 6.151261 9.767355 10.092638 11.104602 8.584193 11.630138 12.193199 7.232420 6.038140 4.700582 3.489028 6.453368 6.263228 2.177749 1.095767 9.728957 9.823284 9.689957 11.147817 11.395276 8.770306 8.751444 12.103271 12.016567 12.777605 12.958417 7.312783 7.245069 4.816529 4.901017 3.766517 3.773175 2.507268 2.501871 1.766765 0.000000 5.535134 5.965308 6.388755 4.762683 9.142043 9.661337 10.337215 7.809170 11.187486 11.561309 6.635990 5.255175 4.221524 2.796354 5.636839 5.131771 2.183783 1.096588 9.187448 9.363415 9.439564 10.263577 10.561756 7.932991 7.807906 11.672947 11.698009 12.181556 12.259585 6.946565 6.719921 4.420491 4.773484 2.566765 3.119565 3.092295 2.538981 1.765394 1.766921 0.000000 0.997628 5.572277 2.347903 4.682908 5.612689 5.382348 6.645226 4.544077 6.722340 7.418999 3.993329 3.286418 3.667372 3.819383 1.979188 4.404232 4.970866 5.673198 6.289202 4.541628 5.445006 6.326604 7.423979 3.949844 5.228202 6.734275 7.453616 8.361652 7.814421 3.694967 4.982405 4.750700 3.400922 4.380111 3.017683 4.871069 5.816496 5.215570 6.598447 6.098768 0.000000 5.573874 0.997662 4.675951 2.347603 4.950114 6.271824 5.562274 3.820848 7.417115 7.045249 3.666851 3.286781 3.998830 4.557454 4.402145 1.979270 5.599707 6.529577 4.850245 6.438907 6.513734 5.574518 5.284890 4.394320 3.012620 8.194429 7.999742 7.421510 7.723559 4.750132 3.399053 3.700761 4.985632 3.967897 5.254895 6.332172 5.308816 7.071705 7.364268 6.167649 6.353853 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8022514 0.1837680 0.1752757</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-10.03962 -9.94779 -9.90368 -9.90274 -9.88912 -9.88608 -9.88160 -9.88026 -9.87931 -9.87868 -9.87827 -9.87672 -9.87308 -1.04409 -1.03855 -0.95331 -0.95104 -0.77740 -0.75251 -0.71436 -0.68343 -0.64372 -0.63384 -0.61513 -0.61276 -0.57348 -0.54620 -0.53964 -0.51492 -0.49646 -0.49064 -0.46886 -0.43477 -0.42865 -0.42499 -0.42085 -0.41437 -0.40349 -0.40003 -0.39431 -0.37958 -0.37441 -0.36442 -0.35920 -0.35527 -0.34787 -0.34232 -0.33943 -0.32593 -0.31753 -0.30968 -0.29791 -0.29443 -0.29206 -0.28802 -0.28563 -0.28483 -0.28033 -0.26882 -0.26589 -0.26151 -0.25913 -0.25721 -0.23681 -0.23337</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.05068 -0.04528 0.02442 0.04190 0.08091 0.08822 0.09365 0.09882 0.10233 0.10541 0.11557 0.11736 0.12221 0.13330 0.13796 0.14220 0.14662 0.15237 0.15806 0.16222 0.16300 0.16807 0.16944 0.17494 0.17846 0.18402 0.18647 0.19455 0.19928 0.20402 0.20891 0.21466 0.22214 0.23104 0.23270 0.23677 0.24510 0.26240 0.26785 0.27154 0.27659 0.28156 0.28580 0.28748 0.29170 0.29503 0.29784 0.30148 0.31313 0.31513 0.31932 0.32984 0.33396 0.34404 0.35510 0.36164 0.37090 0.38193 0.39234 0.39901 0.40281 0.40956 0.41982 0.43201 0.44042 0.45351 0.46056 0.47236 0.47700 0.48318 0.48717 0.50050 0.50342 0.50710 0.52060 0.53161 0.53658 0.54959 0.55574 0.56326 0.59555 0.60023 0.60608 0.62183 0.64158 0.64538 0.69002 0.69823 0.72604 0.73986 0.77002 0.78337 0.79667 0.80135 0.83016 0.84682 0.85677 0.87189 0.88307 0.90927 0.91381 0.94226 0.94621 0.95295 0.95725 0.96527 1.00027 1.00806 1.01546 1.03107 1.03422 1.05178 1.06923 1.08091 1.09267 1.09652 1.11070 1.11422 1.12787 1.13510 1.16293 1.17042 1.18566 1.19894 1.22018 1.23907 1.24823 1.25568 1.28281 1.31755 1.34924 1.36423 1.43461 1.47360 1.51393 1.57865 1.63458 1.66416 1.75872 1.82276 22.40082 22.48813 22.49768 22.54615 22.59446 22.62067 22.62337 22.64730 22.67336 22.68445 22.70261 22.70780 22.71540 22.72944 41.45996 41.47351 41.56064 41.59199</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="228">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                            delimiter="|"
                            dictRef="x:label"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4723 -1.6055 -2.1060</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6900</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.9838 -105.9089 -109.7490</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.7565 1.7340 -11.0029</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.7699 3.3050 -0.5351 3.7565 1.7340 -11.0029</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1.5179 35.7456 27.1383 0.6479 -4.0352 4.6384 -5.4224 -14.2233 -3.0198 14.2053</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7248.4929 -936.3567 -724.4141 -23.4346 -14.5416 -37.3303 -68.7608 -58.9730 -46.2888 -1393.5918 -1270.8976 -247.5292 -15.0330 2.8991 1.4778</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="-1.250644"
                                 y3="-1.437202"
                                 z3="1.770248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.661051"
                                 y3="2.19413"
                                 z3="-1.367681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.583661"
                                 y3="0.669496"
                                 z3="2.455805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.985532"
                                 y3="2.422952"
                                 z3="0.515594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.0410"
                                 y3="0.095618"
                                 z3="-0.521348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.414266"
                                 y3="-1.397597"
                                 z3="-0.304369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.272041"
                                 y3="0.832961"
                                 z3="0.06764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.699928"
                                 y3="0.529105"
                                 z3="0.109863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.953068"
                                 y3="-1.478116"
                                 z3="-0.548317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.491527"
                                 y3="-0.012564"
                                 z3="-0.391976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.489951"
                                 y3="-0.190691"
                                 z3="-0.524788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.924545"
                                 y3="0.220508"
                                 z3="0.025421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.01878"
                                 y3="-0.590451"
                                 z3="-0.760298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.482031"
                                 y3="-0.358545"
                                 z3="-0.326636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.924559"
                                 y3="-0.090399"
                                 z3="1.528491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.23693"
                                 y3="1.708825"
                                 z3="-0.179685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.462552"
                                 y3="-1.242376"
                                 z3="-1.132146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.933601"
                                 y3="-1.029222"
                                 z3="-0.71576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.003333"
                                 y3="0.295778"
                                 z3="-1.61477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.1754"
                                 y3="-1.674907"
                                 z3="0.743011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.851334"
                                 y3="-2.085723"
                                 z3="-0.960918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.196368"
                                 y3="0.833053"
                                 z3="1.174111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.33541"
                                 y3="1.887462"
                                 z3="-0.25776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.740309"
                                 y3="0.335291"
                                 z3="1.200203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.577945"
                                 y3="1.623065"
                                 z3="-0.012961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.434949"
                                 y3="-2.17081"
                                 z3="0.164984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.169131"
                                 y3="-1.862567"
                                 z3="-1.5621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.868823"
                                 y3="0.360962"
                                 z3="-1.362416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.330275"
                                 y3="0.049796"
                                 z3="0.324354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.582246"
                                 y3="-1.284456"
                                 z3="-0.382675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.482985"
                                 y3="0.002965"
                                 z3="-1.613464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.900929"
                                 y3="-0.341957"
                                 z3="-1.833769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.77135"
                                 y3="-1.661585"
                                 z3="-0.64095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.763566"
                                 y3="0.70511"
                                 z3="-0.451326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.590301"
                                 y3="-0.588274"
                                 z3="0.751231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.189353"
                                 y3="-2.308778"
                                 z3="-0.996068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.348012"
                                 y3="-1.026422"
                                 z3="-2.214546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.07953"
                                 y3="-1.266421"
                                 z3="0.354832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.617282"
                                 y3="-1.67124"
                                 z3="-1.301002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.241144"
                                 y3="0.022242"
                                 z3="-0.869387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.156545"
                                 y3="-1.612907"
                                 z3="2.7458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.95839"
                                 y3="3.135392"
                                 z3="-1.498569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                        </bondArray>
                        <formula concise="C14H24O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.1473999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24O4/c1-2-3-9-14(12(15)16,13(17)18)10-8-11-6-4-5-7-11/h11,15,17H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,14,9,10,6,7,8,13,11,5,15,16,12,1,3,2,4/E:(4,5)(6,7)(12,13)(15,17)(16,18)/CRV:12.3,13.3,16.1,18.1/rA:42OOO1O1CCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7s9;s8;s11;s12;s13;s1s3s12;s2s4s12;s14;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s17;s17;s18;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 4.835369 0.000000 2.313662 4.116983 0.000000 4.124925 2.313727 2.967199 0.000000 5.100897 4.338803 4.725562 5.635402 0.000000 5.105584 5.535282 5.279664 6.665340 1.554381 0.000000 6.209071 5.314915 5.413676 6.471936 1.551143 2.418586 0.000000 3.915241 3.244945 3.276878 4.163398 1.544284 2.612035 2.590343 0.000000 6.622949 6.758334 6.655250 8.030841 2.476564 1.560098 2.486821 3.878797 0.000000 7.222304 6.608761 6.744106 7.915923 2.456323 2.498201 1.553482 3.862833 1.569147 0.000000 3.138574 2.778965 3.282758 3.747204 2.567068 3.171250 3.962706 1.544323 4.645152 5.006509 0.000000 2.428738 2.430091 2.494907 2.493335 4.005009 4.642446 5.232722 2.643902 6.144984 6.433857 1.572454 0.000000 2.776812 3.156934 3.740368 3.272553 5.111669 5.511565 6.502770 3.979871 7.031327 7.541507 2.551275 1.572374 0.000000 3.246462 3.944344 4.147216 3.268881 6.541721 6.974170 7.854984 5.275524 8.511961 8.980463 3.980462 2.645748 1.543679 0.000000 1.406647 3.698151 1.246420 2.910079 4.467896 4.888102 5.476434 3.047001 6.386344 6.697791 2.495365 1.534888 2.585716 3.170814 0.000000 3.701340 1.406589 2.907366 1.246513 4.584741 5.594553 5.583643 3.178161 6.971984 6.948409 2.590246 1.534516 2.497012 3.055502 2.500529 0.000000 4.333383 5.129957 5.619115 4.720731 7.646345 7.921715 9.057573 6.531224 9.436649 10.057037 5.099236 3.999686 2.556423 1.546423 4.574214 4.474528 0.000000 5.317592 6.214080 6.447196 5.387114 9.046907 9.364164 10.403681 7.834590 10.897207 11.474842 6.480866 5.215537 3.939585 2.571269 5.568533 5.462875 1.543631 0.000000 5.705952 4.134309 5.438361 5.826843 1.112230 2.180261 2.174555 2.174320 2.843499 2.789518 2.782410 4.257243 5.170798 6.644350 5.045548 4.694252 7.637951 9.079243 0.000000 4.549899 5.843186 4.749782 6.593890 2.179776 1.109487 2.819246 2.726823 2.205982 3.068554 3.319917 4.573520 5.515024 6.870105 4.465121 5.636459 7.876650 9.247639 3.077716 0.000000 4.970519 5.551527 5.573546 6.775213 2.233259 1.105200 3.405152 3.051170 2.226368 3.404747 3.059001 4.533081 5.098441 6.595223 4.943262 5.632301 7.364338 8.851632 2.474303 1.782459 0.000000 5.931220 5.648695 4.951582 6.416954 2.180199 2.788080 1.109056 2.730791 2.980077 2.201167 4.203789 5.283791 6.663060 7.913909 5.215576 5.667492 9.197995 10.471674 3.080561 2.741913 3.858331 0.000000 6.809567 5.127435 5.748403 6.390550 2.226136 3.412081 1.105384 2.987649 3.434100 2.228166 4.379222 5.525038 6.838738 8.133983 5.896600 5.575749 9.378943 10.685009 2.479791 3.877839 4.299200 1.783638 0.000000 3.523135 3.976913 2.662530 4.325379 2.170939 2.840558 2.817808 1.108168 4.082596 4.089948 2.194458 2.914573 4.339506 5.485024 2.718548 3.557336 6.812075 8.026314 3.085590 2.511853 3.430179 2.506127 3.356999 0.000000 4.532768 2.678523 3.417109 3.690197 2.175335 3.547027 2.808721 1.107571 4.614693 4.258528 2.176100 2.868988 4.288892 5.443209 3.402140 2.821112 6.778712 7.996992 2.521749 3.741654 4.034260 2.981509 2.780908 1.776651 0.000000 6.914637 7.652646 7.038385 8.734364 3.367305 2.213891 3.222495 4.609010 1.104913 2.229671 5.371189 6.795664 7.675400 9.112549 6.828660 7.725564 10.025222 11.459620 3.894142 2.384449 2.819568 3.402296 4.225787 4.582859 5.413099 0.000000 7.245618 7.105323 7.459860 8.594864 3.073531 2.208537 3.275163 4.533313 1.105550 2.212609 5.076014 6.632670 7.343517 8.867416 7.058710 7.463480 9.661202 11.166084 3.058089 3.053476 2.404871 3.962258 4.056983 4.921150 5.238901 1.774399 0.000000 7.983344 6.782315 7.503903 8.334844 2.962160 3.199507 2.194894 4.424429 2.209880 1.106177 5.471582 6.935104 7.967561 9.435519 7.396696 7.328528 10.457583 11.901597 2.877319 3.978959 3.905472 3.074727 2.429368 4.859250 4.671785 2.988489 2.339556 0.000000 7.859523 7.505984 7.261517 8.649919 3.396564 3.315622 2.217111 4.660028 2.234450 1.104770 5.906629 7.262983 8.443525 9.842352 7.355421 7.763313 10.967052 12.355112 3.858660 3.619822 4.279650 2.426755 2.774052 4.681497 5.017331 2.399604 2.926447 1.776220 0.000000 2.831589 3.823164 3.637889 4.598396 2.822996 2.835361 4.277947 2.186507 4.378245 5.071374 1.106814 2.168382 2.718378 4.168789 2.710865 3.508609 5.100340 6.529346 3.142747 2.853782 2.474904 4.468703 4.915578 2.543658 3.095446 4.963294 4.771244 5.622739 5.943060 0.000000 4.065594 2.484035 4.259219 4.059902 2.782937 3.502529 4.227522 2.174311 4.828020 5.155363 1.105788 2.171269 2.709034 4.184253 3.444093 2.814922 5.122586 6.560783 2.537301 3.951876 3.224517 4.716866 4.497826 3.099681 2.526909 5.692989 5.044087 5.403558 6.160206 1.783857 0.000000 3.822482 2.861167 4.599857 3.629241 5.131918 5.630696 6.565162 4.183614 7.065446 7.538944 2.729948 2.174001 1.108142 2.184401 3.510181 2.717093 2.804450 4.240840 4.950400 5.846851 5.136788 6.899639 6.807793 4.787720 4.390811 7.820155 7.236837 7.815710 8.518433 3.026571 2.418792 0.000000 2.476965 4.077675 4.053940 4.250518 5.124527 5.203228 6.576277 4.172842 6.727558 7.451888 2.700092 2.168733 1.105800 2.173278 2.809297 3.443549 2.767595 4.210679 5.251399 5.136717 4.653114 6.717984 7.073548 4.439493 4.732977 7.269084 7.004226 7.936211 8.336484 2.397570 2.966233 1.783542 0.000000 3.979908 3.561248 4.308652 2.654679 6.832167 7.480925 8.053363 5.495059 8.986412 9.283067 4.347443 2.919275 2.195044 1.107326 3.551404 2.732237 2.178256 2.790499 6.878378 7.432373 7.197592 8.125205 8.187114 5.758207 5.437513 9.657300 9.360548 9.681500 10.144789 4.780080 4.458337 2.544978 3.099375 0.000000 2.689437 4.562024 3.677967 3.420276 6.786848 7.129744 8.018954 5.444851 8.687335 9.171584 4.293570 2.878747 2.180458 1.107382 2.821027 3.417838 2.176185 2.799564 7.060844 6.852412 6.831432 7.926613 8.364462 5.428623 5.673162 9.181680 9.148932 9.738767 9.950235 4.379561 4.746894 3.097882 2.529574 1.774544 0.000000 4.128942 5.732643 5.812621 5.434264 7.634428 7.689195 9.088300 6.630256 9.190993 9.967797 5.157934 4.254375 2.778421 2.179875 4.685455 5.052169 1.109220 2.181338 7.674715 7.593799 7.044307 9.214179 9.530221 6.853875 7.048945 9.695065 9.386199 10.412907 10.861352 4.918704 5.249389 3.131615 2.528183 3.092177 2.524293 0.000000 5.063696 4.968180 6.233671 4.993311 7.663119 8.002468 9.108841 6.663341 9.459938 10.058141 5.192264 4.276963 2.780329 2.181785 5.158149 4.615307 1.109660 2.181848 7.493345 8.109834 7.384056 9.378010 9.365978 7.112132 6.854467 10.133021 9.576055 10.345756 11.028603 5.265907 4.975889 2.569377 3.085259 2.539434 3.092238 1.776035 0.000000 5.034949 6.656003 6.194065 5.513450 9.263201 9.517558 10.566215 7.987733 11.071527 11.662728 6.714834 5.375252 4.264989 2.834720 5.416108 5.708639 2.196884 1.106222 9.424341 9.272069 9.064368 10.520127 10.899230 8.026831 8.192760 11.551502 11.426390 12.180331 12.479448 6.702499 6.967936 4.806798 4.439387 3.146508 2.610226 2.546411 3.107645 0.000000 6.187742 7.100860 7.483130 6.443255 9.849470 10.084647 11.257067 8.718259 11.596415 12.255643 7.301184 6.143726 4.754649 3.535867 6.550739 6.452161 2.203474 1.105493 9.824655 10.003730 9.483783 11.372453 11.563485 8.951621 8.925987 12.151336 11.790857 12.650551 13.162180 7.268159 7.301671 4.928977 4.890687 3.809552 3.814065 2.528691 2.529811 1.787412 0.000000 5.831187 6.008563 6.594161 5.078564 9.288956 9.775588 10.585950 8.017260 11.298874 11.742432 6.743272 5.395018 4.267979 2.837654 5.833402 5.325637 2.198111 1.106237 9.278512 9.703167 9.334080 10.666534 10.757166 8.251351 8.027095 11.925207 11.585626 12.124732 12.627999 6.964409 6.765200 4.460957 4.781895 2.603743 3.166402 3.107981 2.548156 1.784792 1.787639 0.000000 0.995705 5.626702 2.371003 4.684997 5.586832 5.499291 6.528733 4.437997 6.942388 7.523536 3.928153 3.288723 3.752544 4.052305 1.963082 4.427056 5.109349 5.928183 6.321569 4.772919 5.479635 6.091519 7.171856 3.817867 5.055661 7.100680 7.657317 8.374330 8.042416 3.594250 4.929735 4.810600 3.442445 4.731953 3.309282 4.866594 5.927433 5.483845 6.797033 6.449530 0.000000 5.628428 0.995749 4.675269 2.370537 5.117647 6.410478 5.925505 4.055421 7.558623 7.261929 3.756164 3.289413 3.943523 4.466518 4.423796 1.962685 5.619455 6.535253 4.875671 6.726952 6.485608 6.246240 5.578643 4.733594 3.305626 8.473369 7.907601 7.370675 8.122106 4.811844 3.450053 3.618383 4.940385 3.856423 5.084706 6.350639 5.415058 7.002651 7.427368 6.164013 6.371835 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7369040 0.1777458 0.1712958</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= 220 220 221 221 222 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 12246 NPrTT= 61176 LenC2= 10726 LenP2D= 33869.</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= 228 RedAO= T EigKep= 1.10D-03 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 222 222 223 223 223 MxSgAt= 42 MxSgA2= 42.</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">-847.166775960335</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.350468119221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.183692158886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.517274535004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.166806415783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.122174103328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.395100431676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.544659104628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.422485001300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.698251784944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153592680316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.702021758893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003769973949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.702297326040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000275567147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.702331503726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034177687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.702360936602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029432876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.702360175705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000760897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.702361330435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001154729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.702361375563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.702361404345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.702361405937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.702361405982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.702361406000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.702361405974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-847.702361406</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.443037810916e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.821167739969e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.708271878086e+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=346956373.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177322 IEndB=      177322 NGot=   402653184 MDV=    61701192</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    61701192 LenY=    61648767</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=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.85817189e-01 -6.31655121e-01 -8.28580806e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">8 8 8 8 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009852810 -0.029682247 -0.001475217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014744405 0.007870143 -0.026394465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026299297 0.043909415 0.046280807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043537623 0.028328566 0.045650189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001661372 0.004525743 0.000339469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003719705 -0.003181245 -0.001023938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000188464 0.002709973 0.000242857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001949367 0.005582845 -0.001365710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006127410 -0.010636636 0.000315665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010892047 0.005591460 -0.000434631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004364480 -0.001292441 -0.004858720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000349341 -0.000297331 -0.000492752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003056556 -0.005996932 -0.001814346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002970661 0.000854735 0.000593703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020953825 -0.023084175 -0.034868405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032301017 -0.023699589 -0.024644818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000521607 -0.000822030 -0.000274142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005590085 -0.001439708 -0.001812232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000118965 0.000092436 0.002686721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001976716 0.001992622 0.002656183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001372158 -0.003057722 -0.001364078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002824023 -0.001058297 0.002281604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000238734 0.003128724 -0.001403757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002678081 -0.002069580 -0.001925615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000030582 -0.002797162 -0.001274819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000683413 -0.001692920 0.001120533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000935704 -0.000873978 -0.001349438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000691929 0.000164850 -0.001652659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001979888 0.000924763 0.000998943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001826780 0.000686897 0.002208320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001052273 0.000125314 0.003687850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000542721 0.002302153 0.000858546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000355205 0.003852353 0.000933148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000576745 -0.001630752 -0.002307415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000355903 -0.000679424 -0.003141231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000770618 -0.000903462 0.000418345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000613936 0.001126796 -0.000730478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000571136 -0.002937101 0.005812778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005375956 -0.002712269 -0.003485743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000375375 0.006294277 0.000351557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002363358 0.004762751 -0.002816745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002378742 -0.004281818 0.003474135</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046280807</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011550064</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">-847.717604560607</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.717617523914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012963307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.717616857536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000666379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.717617639771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000782235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.717617653316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.717617655371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.717617655498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.717617655507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.717617655505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-847.717617656</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">8.435013153411e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.778725712655e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.687493456463e+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=346956373.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177322 IEndB=      177322 NGot=   402653184 MDV=    61701192</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    61701192 LenY=    61648767</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=  26106 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="228">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="228">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="228">-18.816085 -18.816030 -18.771494 -18.771398 -10.042625 -10.042514 -9.954336 -9.908306 -9.907330 -9.894012 -9.891209 -9.889028 -9.888208 -9.885267 -9.884406 -9.884382 -9.882498 -9.879677 -1.025491 -1.020067 -0.944209 -0.939487 -0.772468 -0.751777 -0.713014 -0.682251 -0.643005 -0.630871 -0.613992 -0.607472 -0.573656 -0.549134 -0.531664 -0.516457 -0.498644 -0.492406 -0.458248 -0.429785 -0.427494 -0.425052 -0.418080 -0.414050 -0.405039 -0.397333 -0.391467 -0.380860 -0.372760 -0.361769 -0.359434 -0.356328 -0.348231 -0.342521 -0.339925 -0.328090 -0.317036 -0.310953 -0.300914 -0.295598 -0.289425 -0.287806 -0.287312 -0.283483 -0.280187 -0.274168 -0.271968 -0.267588 -0.264824 -0.262550 -0.237788 -0.231438 -0.060565 -0.057271 0.021765 0.041938 0.081706 0.086453 0.091552 0.097849 0.101256 0.103918 0.107760 0.110685 0.116837 0.126150 0.131258 0.136908 0.142659 0.148040 0.153090 0.156282 0.158930 0.161830 0.166302 0.167531 0.175137 0.175776 0.180747 0.188064 0.189962 0.198837 0.206313 0.209332 0.213161 0.222200 0.225278 0.229460 0.237086 0.246589 0.255627 0.263305 0.265472 0.271296 0.274452 0.280714 0.284542 0.286234 0.290267 0.290665 0.309276 0.311180 0.319108 0.321830 0.331290 0.341002 0.351439 0.357261 0.367180 0.373634 0.384109 0.391536 0.395076 0.399193 0.406762 0.424041 0.428414 0.442775 0.446900 0.455603 0.470641 0.474421 0.483108 0.484282 0.491088 0.502258 0.508436 0.515885 0.531732 0.533714 0.540812 0.558850 0.584465 0.592526 0.595724 0.624315 0.632233 0.653148 0.680869 0.696206 0.712954 0.726819 0.762045 0.773539 0.782510 0.789683 0.821290 0.846811 0.848181 0.866419 0.876155 0.890635 0.930072 0.938306 0.942944 0.950046 0.958704 0.961731 0.995595 1.002714 1.011812 1.021639 1.031940 1.046005 1.053653 1.073973 1.081500 1.084834 1.104088 1.113372 1.128522 1.133653 1.156014 1.166037 1.171361 1.180231 1.204537 1.213141 1.243252 1.250951 1.256487 1.280461 1.321235 1.354446 1.405335 1.471848 1.501872 1.581182 1.642815 1.650860 1.754427 1.814433 22.392360 22.471562 22.500232 22.542794 22.596229 22.615557 22.618818 22.640330 22.663836 22.674749 22.685588 22.694151 22.703421 22.716087 41.461425 41.463920 41.559699 41.577203</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="228">29.115881 29.115883 29.116339 29.116345 15.956221 15.956285 15.956522 15.956855 15.956635 15.958691 15.958840 15.957373 15.956753 15.958833 15.957793 15.958636 15.957563 15.957622 2.477719 2.534458 2.833989 2.886269 1.430568 1.316825 1.348647 1.401220 1.439620 1.392138 1.537421 1.824444 1.492303 1.434369 1.797956 1.261662 1.304000 1.206619 1.457829 1.100957 1.572033 1.986817 1.212675 1.944692 1.405829 1.270329 1.488375 1.286629 1.409668 1.442994 1.118009 1.283667 1.461499 1.863504 1.574295 1.285237 1.560734 1.188012 1.194167 1.413172 1.368634 1.295397 1.285047 1.609479 2.205516 1.503807 1.322349 1.222094 1.347311 1.448348 2.362476 2.469776 2.314661 2.313161 1.578812 1.542423 1.075967 1.080667 1.204067 1.142183 1.146475 1.133022 1.219921 1.443212 1.536006 1.789290 1.157940 1.436370 1.081175 1.395764 1.310437 1.509650 1.198745 1.615267 1.262529 1.239663 1.265824 1.236051 1.186486 1.533866 1.345016 1.315746 1.233092 1.393665 1.296042 1.408052 1.641642 1.502524 1.480209 1.558757 1.467483 1.574083 1.532449 1.325016 1.375103 1.406266 1.953486 1.570273 1.352059 1.393782 1.563193 1.638522 1.418470 1.346102 1.636651 1.549217 1.741883 1.621396 1.862139 1.747083 1.920452 1.339896 1.999394 1.742551 1.723582 2.231014 2.301530 2.205120 2.055283 2.438762 2.402673 2.839176 2.054049 2.705040 2.319181 2.564175 1.964566 2.104111 2.347191 2.212502 2.075845 2.050647 2.449459 2.374801 2.173316 1.937487 2.276639 2.020979 2.079603 2.272075 2.531547 2.314225 2.672033 2.495624 2.504315 2.826241 2.769975 2.796494 2.986618 2.906828 2.605718 2.969743 2.958139 2.897424 3.081865 2.893841 3.012684 3.061560 3.038872 2.901788 3.042372 2.901253 2.529604 2.996893 2.621238 2.949307 2.607604 2.594144 2.757746 2.643210 2.734160 2.624207 2.731346 2.789438 2.657628 2.657348 2.619087 2.595103 2.864203 3.086395 2.792703 2.898282 2.816914 2.850045 2.950782 2.926633 2.921528 3.403735 4.530377 4.796676 5.302597 5.236360 57.403533 57.399120 57.415453 57.415657 57.416060 57.409170 57.409418 57.401661 57.394428 57.386862 57.383006 57.375553 57.380515 57.378139 105.853114 105.852197 105.838266 105.838707</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.435013153411D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4697.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-28T01:49:45.000+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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O O O 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.424179 -0.424036 -0.188305 -0.188293 0.009946 -0.497725 -0.507272 -0.511141 -0.451968 -0.438687 -0.453354 0.184473 -0.439231 -0.392723 0.095829 0.097028 -0.361823 -0.714854 0.215709 0.207483 0.220387 0.214852 0.220884 0.240839 0.240193 0.213010 0.219559 0.219265 0.210774 0.239892 0.234622 0.216241 0.234283 0.229466 0.223476 0.197584 0.194632 0.215221 0.218109 0.218303 0.380681 0.380850</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-10.04251 -9.95434 -9.90831 -9.90733 -9.89401 -9.89121 -9.88903 -9.88821 -9.88527 -9.88441 -9.88438 -9.88250 -9.87968 -1.02549 -1.02007 -0.94421 -0.93949 -0.77247 -0.75178 -0.71301 -0.68225 -0.64301 -0.63087 -0.61399 -0.60747 -0.57366 -0.54913 -0.53166 -0.51646 -0.49864 -0.49241 -0.45825 -0.42979 -0.42749 -0.42505 -0.41808 -0.41405 -0.40504 -0.39733 -0.39147 -0.38086 -0.37276 -0.36177 -0.35943 -0.35633 -0.34823 -0.34252 -0.33993 -0.32809 -0.31704 -0.31095 -0.30091 -0.29560 -0.28943 -0.28781 -0.28731 -0.28348 -0.28019 -0.27417 -0.27197 -0.26759 -0.26482 -0.26255 -0.23779 -0.23144</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.06056 -0.05727 0.02177 0.04194 0.08171 0.08645 0.09155 0.09785 0.10126 0.10392 0.10776 0.11068 0.11684 0.12615 0.13126 0.13691 0.14266 0.14804 0.15309 0.15628 0.15893 0.16183 0.16630 0.16753 0.17514 0.17578 0.18075 0.18806 0.18996 0.19884 0.20631 0.20933 0.21316 0.22220 0.22528 0.22946 0.23709 0.24659 0.25563 0.26330 0.26547 0.27130 0.27445 0.28071 0.28454 0.28623 0.29027 0.29066 0.30928 0.31118 0.31911 0.32183 0.33129 0.34100 0.35144 0.35726 0.36718 0.37363 0.38411 0.39154 0.39508 0.39919 0.40676 0.42404 0.42841 0.44278 0.44690 0.45560 0.47064 0.47442 0.48311 0.48428 0.49109 0.50226 0.50844 0.51589 0.53173 0.53371 0.54081 0.55885 0.58446 0.59253 0.59572 0.62432 0.63223 0.65315 0.68087 0.69621 0.71295 0.72682 0.76205 0.77354 0.78251 0.78968 0.82129 0.84681 0.84818 0.86642 0.87615 0.89064 0.93007 0.93831 0.94294 0.95005 0.95870 0.96173 0.99560 1.00271 1.01181 1.02164 1.03194 1.04600 1.05365 1.07397 1.08150 1.08483 1.10409 1.11337 1.12852 1.13365 1.15601 1.16604 1.17136 1.18023 1.20454 1.21314 1.24325 1.25095 1.25649 1.28046 1.32123 1.35445 1.40533 1.47185 1.50187 1.58118 1.64282 1.65086 1.75443 1.81443 22.39236 22.47156 22.50023 22.54279 22.59623 22.61556 22.61882 22.64033 22.66384 22.67475 22.68559 22.69415 22.70342 22.71609 41.46143 41.46392 41.55970 41.57720</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="228">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                               delimiter="|"
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                         units="nonsi:debye">0.2548614 -0.7757773 -0.8772788</array>
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                        y3="0.70510968"
                        z3="-0.45132606"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.59030053"
                        y3="-0.58827378"
                        z3="0.75123084"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.18935337"
                        y3="-2.30877814"
                        z3="-0.99606825"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.34801173"
                        y3="-1.02642193"
                        z3="-2.2145463"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.07952974"
                        y3="-1.26642069"
                        z3="0.35483201"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.61728202"
                        y3="-1.67124017"
                        z3="-1.3010019"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.24114397"
                        y3="0.02224217"
                        z3="-0.86938655"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.15654478"
                        y3="-1.61290723"
                        z3="2.74579973"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.95839049"
                        y3="3.13539222"
                        z3="-1.49856925"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.1473999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H24O4/c1-2-3-9-14(12(15)16,13(17)18)10-8-11-6-4-5-7-11/h11,15,17H,2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,14,9,10,6,7,8,13,11,5,15,16,12,1,3,2,4/E:(4,5)(6,7)(12,13)(15,17)(16,18)/CRV:12.3,13.3,16.1,18.1/rA:42OOO1O1CCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7s9;s8;s11;s12;s13;s1s3s12;s2s4s12;s14;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s17;s17;s18;s18;s18;s1;s2;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000219457</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-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">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H24O4)]</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="-1.25064"
                        y3="-1.4372"
                        z3="1.77025"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.66105"
                        y3="2.19413"
                        z3="-1.36768"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.58366"
                        y3="0.6695"
                        z3="2.45581"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.98553"
                        y3="2.42295"
                        z3="0.51559"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.0410"
                        y3="0.09562"
                        z3="-0.52135"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.41427"
                        y3="-1.3976"
                        z3="-0.30437"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.27204"
                        y3="0.83296"
                        z3="0.06764"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.69993"
                        y3="0.52911"
                        z3="0.10986"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.95307"
                        y3="-1.47812"
                        z3="-0.54832"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.49153"
                        y3="-0.01256"
                        z3="-0.39198"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.48995"
                        y3="-0.19069"
                        z3="-0.52479"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.92455"
                        y3="0.22051"
                        z3="0.02542"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.01878"
                        y3="-0.59045"
                        z3="-0.7603"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.48203"
                        y3="-0.35855"
                        z3="-0.32664"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.92456"
                        y3="-0.0904"
                        z3="1.52849"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.23693"
                        y3="1.70883"
                        z3="-0.17969"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.46255"
                        y3="-1.24238"
                        z3="-1.13215"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.9336"
                        y3="-1.02922"
                        z3="-0.71576"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.00333"
                        y3="0.29578"
                        z3="-1.61477"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.1754"
                        y3="-1.67491"
                        z3="0.74301"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.85133"
                        y3="-2.08572"
                        z3="-0.96092"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.19637"
                        y3="0.83305"
                        z3="1.17411"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.33541"
                        y3="1.88746"
                        z3="-0.25776"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.74031"
                        y3="0.33529"
                        z3="1.2002"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.57795"
                        y3="1.62307"
                        z3="-0.01296"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.43495"
                        y3="-2.17081"
                        z3="0.16498"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.16913"
                        y3="-1.86257"
                        z3="-1.5621"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.86882"
                        y3="0.36096"
                        z3="-1.36242"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.33028"
                        y3="0.0498"
                        z3="0.32435"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.58225"
                        y3="-1.28446"
                        z3="-0.38268"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.48299"
                        y3="0.00297"
                        z3="-1.61346"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.90093"
                        y3="-0.34196"
                        z3="-1.83377"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.77135"
                        y3="-1.66159"
                        z3="-0.64095"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.76357"
                        y3="0.70511"
                        z3="-0.45133"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.5903"
                        y3="-0.58827"
                        z3="0.75123"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.18935"
                        y3="-2.30878"
                        z3="-0.99607"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.34801"
                        y3="-1.02642"
                        z3="-2.21455"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.07953"
                        y3="-1.26642"
                        z3="0.35483"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.61728"
                        y3="-1.67124"
                        z3="-1.3010"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.24114"
                        y3="0.02224"
                        z3="-0.86939"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.15655"
                        y3="-1.61291"
                        z3="2.7458"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.95839"
                        y3="3.13539"
                        z3="-1.49857"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
               </bondArray>
               <formula concise="C14H24O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.1473999999999</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/C14H24O4/c1-2-3-9-14(12(15)16,13(17)18)10-8-11-6-4-5-7-11/h11,15,17H,2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,14,9,10,6,7,8,13,11,5,15,16,12,1,3,2,4/E:(4,5)(6,7)(12,13)(15,17)(16,18)/CRV:12.3,13.3,16.1,18.1/rA:42OOO1O1CCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7s9;s8;s11;s12;s13;s1s3s12;s2s4s12;s14;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s17;s17;s18;s18;s18;s1;s2;/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-2760.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=000219457-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">000219457</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 16 16 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">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 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">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 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">0.000117 0.000034 0.106787 0.026714</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">-1.100907e-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">1400.0133539158</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">528</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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="-1.250644"
                                 y3="-1.437202"
                                 z3="1.770248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.661051"
                                 y3="2.19413"
                                 z3="-1.367681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.583661"
                                 y3="0.669496"
                                 z3="2.455805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.985532"
                                 y3="2.422952"
                                 z3="0.515594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.0410"
                                 y3="0.095618"
                                 z3="-0.521348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.414266"
                                 y3="-1.397597"
                                 z3="-0.304369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.272041"
                                 y3="0.832961"
                                 z3="0.06764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.699928"
                                 y3="0.529105"
                                 z3="0.109863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.953068"
                                 y3="-1.478116"
                                 z3="-0.548317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.491527"
                                 y3="-0.012564"
                                 z3="-0.391976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.489951"
                                 y3="-0.190691"
                                 z3="-0.524788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.924545"
                                 y3="0.220508"
                                 z3="0.025421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.01878"
                                 y3="-0.590451"
                                 z3="-0.760298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.482031"
                                 y3="-0.358545"
                                 z3="-0.326636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.924559"
                                 y3="-0.090399"
                                 z3="1.528491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.23693"
                                 y3="1.708825"
                                 z3="-0.179685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.462552"
                                 y3="-1.242376"
                                 z3="-1.132146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.933601"
                                 y3="-1.029222"
                                 z3="-0.71576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.003333"
                                 y3="0.295778"
                                 z3="-1.61477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.1754"
                                 y3="-1.674907"
                                 z3="0.743011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.851334"
                                 y3="-2.085723"
                                 z3="-0.960918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.196368"
                                 y3="0.833053"
                                 z3="1.174111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.33541"
                                 y3="1.887462"
                                 z3="-0.25776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.740309"
                                 y3="0.335291"
                                 z3="1.200203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.577945"
                                 y3="1.623065"
                                 z3="-0.012961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.434949"
                                 y3="-2.17081"
                                 z3="0.164984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.169131"
                                 y3="-1.862567"
                                 z3="-1.5621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.868823"
                                 y3="0.360962"
                                 z3="-1.362416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.330275"
                                 y3="0.049796"
                                 z3="0.324354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.582246"
                                 y3="-1.284456"
                                 z3="-0.382675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.482985"
                                 y3="0.002965"
                                 z3="-1.613464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.900929"
                                 y3="-0.341957"
                                 z3="-1.833769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.77135"
                                 y3="-1.661585"
                                 z3="-0.64095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.763566"
                                 y3="0.70511"
                                 z3="-0.451326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.590301"
                                 y3="-0.588274"
                                 z3="0.751231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.189353"
                                 y3="-2.308778"
                                 z3="-0.996068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.348012"
                                 y3="-1.026422"
                                 z3="-2.214546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.07953"
                                 y3="-1.266421"
                                 z3="0.354832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.617282"
                                 y3="-1.67124"
                                 z3="-1.301002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.241144"
                                 y3="0.022242"
                                 z3="-0.869387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.156545"
                                 y3="-1.612907"
                                 z3="2.7458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.95839"
                                 y3="3.135392"
                                 z3="-1.498569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                        </bondArray>
                        <formula concise="C14H24O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.1473999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24O4/c1-2-3-9-14(12(15)16,13(17)18)10-8-11-6-4-5-7-11/h11,15,17H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,14,9,10,6,7,8,13,11,5,15,16,12,1,3,2,4/E:(4,5)(6,7)(12,13)(15,17)(16,18)/CRV:12.3,13.3,16.1,18.1/rA:42OOO1O1CCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7s9;s8;s11;s12;s13;s1s3s12;s2s4s12;s14;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s17;s17;s18;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 4.835369 0.000000 2.313662 4.116982 0.000000 4.124925 2.313727 2.967199 0.000000 5.100898 4.338803 4.725563 5.635402 0.000000 5.105584 5.535282 5.279664 6.665340 1.554380 0.000000 6.209071 5.314915 5.413677 6.471936 1.551143 2.418586 0.000000 3.915242 3.244945 3.276878 4.163399 1.544284 2.612034 2.590343 0.000000 6.622950 6.758334 6.655250 8.030841 2.476564 1.560098 2.486821 3.878796 0.000000 7.222304 6.608760 6.744106 7.915923 2.456323 2.498200 1.553482 3.862832 1.569147 0.000000 3.138575 2.778965 3.282758 3.747204 2.567068 3.171250 3.962706 1.544323 4.645151 5.006509 0.000000 2.428737 2.430092 2.494907 2.493336 4.005009 4.642446 5.232723 2.643903 6.144984 6.433858 1.572455 0.000000 2.776812 3.156934 3.740368 3.272553 5.111669 5.511565 6.502770 3.979871 7.031326 7.541507 2.551275 1.572374 0.000000 3.246461 3.944344 4.147215 3.268881 6.541721 6.974169 7.854984 5.275524 8.511961 8.980463 3.980462 2.645748 1.543680 0.000000 1.406647 3.698151 1.246420 2.910079 4.467897 4.888102 5.476434 3.047002 6.386344 6.697792 2.495366 1.534888 2.585716 3.170814 0.000000 3.701339 1.406589 2.907365 1.246513 4.584742 5.594553 5.583643 3.178162 6.971984 6.948409 2.590246 1.534516 2.497012 3.055502 2.500530 0.000000 4.333382 5.129957 5.619114 4.720731 7.646345 7.921715 9.057573 6.531224 9.436648 10.057036 5.099236 3.999686 2.556423 1.546423 4.574214 4.474529 0.000000 5.317591 6.214079 6.447195 5.387113 9.046907 9.364164 10.403681 7.834590 10.897206 11.474841 6.480866 5.215536 3.939585 2.571268 5.568532 5.462874 1.543631 0.000000 5.705952 4.134308 5.438361 5.826843 1.112230 2.180260 2.174555 2.174319 2.843499 2.789518 2.782409 4.257243 5.170797 6.644349 5.045548 4.694252 7.637950 9.079242 0.000000 4.549899 5.843186 4.749782 6.593890 2.179777 1.109488 2.819246 2.726823 2.205982 3.068554 3.319917 4.573520 5.515024 6.870105 4.465121 5.636459 7.876650 9.247639 3.077716 0.000000 4.970520 5.551526 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H24O4</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="-1.213175"
                                 y3="-1.366867"
                                 z3="1.873679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.615136"
                                 y3="2.118994"
                                 z3="-1.42358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.532374"
                                 y3="0.764314"
                                 z3="2.463262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.931645"
                                 y3="2.438131"
                                 z3="0.452131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.078505"
                                 y3="0.039363"
                                 z3="-0.49764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.444463"
                                 y3="-1.444863"
                                 z3="-0.216133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.315605"
                                 y3="0.795146"
                                 z3="0.054103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.742053"
                                 y3="0.507754"
                                 z3="0.118248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.981928"
                                 y3="-1.544631"
                                 z3="-0.461391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.528857"
                                 y3="-0.076619"
                                 z3="-0.371748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.525949"
                                 y3="-0.232633"
                                 z3="-0.479959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.884334"
                                 y3="0.210323"
                                 z3="0.056235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.985729"
                                 y3="-0.628453"
                                 z3="-0.689247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.446151"
                                 y3="-0.369489"
                                 z3="-0.261401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.880676"
                                 y3="-0.033889"
                                 z3="1.571567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.189396"
                                 y3="1.689842"
                                 z3="-0.213396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.434299"
                                 y3="-1.282571"
                                 z3="-1.023813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.902682"
                                 y3="-1.04306"
                                 z3="-0.612372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.038027"
                                 y3="0.191241"
                                 z3="-1.598707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.207832"
                                 y3="-1.67431"
                                 z3="0.843264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.875484"
                                 y3="-2.158176"
                                 z3="-0.839763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.243874"
                                 y3="0.844529"
                                 z3="1.159735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.383515"
                                 y3="1.833878"
                                 z3="-0.317782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.785268"
                                 y3="0.362065"
                                 z3="1.215947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.62555"
                                 y3="1.595883"
                                 z3="-0.052388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.462594"
                                 y3="-2.207812"
                                 z3="0.280217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.192298"
                                 y3="-1.974678"
                                 z3="-1.457908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.904708"
                                 y3="0.251577"
                                 z3="-1.358992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.370475"
                                 y3="0.012655"
                                 z3="0.338339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.612835"
                                 y3="-1.31955"
                                 z3="-0.289962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.516154"
                                 y3="-0.087214"
                                 z3="-1.576099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.87036"
                                 y3="-0.428273"
                                 z3="-1.773035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.743671"
                                 y3="-1.694629"
                                 z3="-0.523508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.722373"
                                 y3="0.689169"
                                 z3="-0.432033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.551822"
                                 y3="-0.550782"
                                 z3="0.825917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.166387"
                                 y3="-2.343424"
                                 z3="-0.841655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.322449"
                                 y3="-1.115274"
                                 z3="-2.115072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.046077"
                                 y3="-1.231927"
                                 z3="0.468134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.591904"
                                 y3="-1.70649"
                                 z3="-1.166401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.20508"
                                 y3="0.002286"
                                 z3="-0.811287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.116554"
                                 y3="-1.499833"
                                 z3="2.855724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.907846"
                                 y3="3.055195"
                                 z3="-1.594943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                        </bondArray>
                        <formula concise="C14H24O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.1473999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24O4/c1-2-3-9-14(12(15)16,13(17)18)10-8-11-6-4-5-7-11/h11,15,17H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,14,9,10,6,7,8,13,11,5,15,16,12,1,3,2,4/E:(4,5)(6,7)(12,13)(15,17)(16,18)/CRV:12.3,13.3,16.1,18.1/rA:42OOO1O1CCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7s9;s8;s11;s12;s13;s1s3s12;s2s4s12;s14;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s17;s17;s18;s18;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7369041 0.1777458 0.1712958</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= 12246 NPrTT= 61176 LenC2= 10726 LenP2D= 33869.</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= 228 RedAO= T EigKep= 1.10D-03 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 220 222 222 223 223 MxSgAt= 42 MxSgA2= 42.</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">-847.189848295482</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.359242693158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169394397676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.454540613670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095297920512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.468446923632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.986093690039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.637808757210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.169361833578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.699250174090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061441416880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.716785172665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017534998575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.717553639677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000768467012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.717583015797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029376120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.717618004379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034988581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.717617950292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000054086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.717618213571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000263278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.717618283609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.717618318022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.717618319834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.717618319827</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">-847.717618319857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-847.717618320</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">8.435012835262e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.778725683445e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.687493427684e+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=346956757.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177706 IEndB=      177706 NGot=   939524096 MDV=   598571720</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598571720 LenY=   598519295</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=  26106 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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 939523444 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=346791304.</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= 26106 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 1.62D+02 2.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 7.52D+01 2.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 2.05D-01 6.07D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 9.24D-05 5.75D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">56 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 7.77D-09 8.88D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.19D-12 1.32D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 3.91D-16 1.22D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.02D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 565 with 129 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 159.53 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">186.724 2.616 150.711 -2.656 0.161 141.161</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">240.606 2.341 267.658 -13.547 13.161 262.493</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">PT3196S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-28T02:06:33.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-18.81609 -18.81603 -18.77149 -18.77141 -10.04262 -10.04252 -9.95434 -9.90831 -9.90733 -9.89401 -9.89121 -9.88903 -9.88821 -9.88527 -9.88441 -9.88438 -9.88250 -9.87968 -1.02549 -1.02007 -0.94421 -0.93949 -0.77247 -0.75178 -0.71301 -0.68225 -0.64301 -0.63087 -0.61399 -0.60747 -0.57366 -0.54913 -0.53166 -0.51646 -0.49864 -0.49241 -0.45825 -0.42979 -0.42749 -0.42505 -0.41808 -0.41405 -0.40504 -0.39733 -0.39147 -0.38086 -0.37276 -0.36177 -0.35943 -0.35633 -0.34823 -0.34252 -0.33993 -0.32809 -0.31704 -0.31095 -0.30091 -0.29560 -0.28943 -0.28781 -0.28731 -0.28348 -0.28019 -0.27417 -0.27197 -0.26759 -0.26482 -0.26255 -0.23779 -0.23144</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.06056 -0.05727 0.02177 0.04194 0.08170 0.08645 0.09155 0.09785 0.10125 0.10391 0.10776 0.11068 0.11683 0.12615 0.13126 0.13691 0.14266 0.14804 0.15310 0.15628 0.15893 0.16183 0.16630 0.16753 0.17514 0.17578 0.18075 0.18807 0.18996 0.19884 0.20631 0.20933 0.21316 0.22220 0.22528 0.22946 0.23709 0.24659 0.25563 0.26330 0.26547 0.27130 0.27445 0.28071 0.28454 0.28623 0.29026 0.29066 0.30927 0.31118 0.31910 0.32182 0.33129 0.34100 0.35143 0.35726 0.36718 0.37363 0.38411 0.39154 0.39508 0.39919 0.40677 0.42404 0.42842 0.44277 0.44690 0.45560 0.47064 0.47442 0.48311 0.48428 0.49109 0.50227 0.50843 0.51589 0.53173 0.53373 0.54081 0.55884 0.58447 0.59253 0.59572 0.62431 0.63223 0.65315 0.68087 0.69621 0.71295 0.72681 0.76205 0.77354 0.78252 0.78968 0.82128 0.84681 0.84818 0.86642 0.87615 0.89063 0.93007 0.93831 0.94294 0.95004 0.95870 0.96173 0.99560 1.00271 1.01182 1.02164 1.03194 1.04600 1.05365 1.07397 1.08150 1.08483 1.10409 1.11338 1.12852 1.13366 1.15601 1.16604 1.17136 1.18023 1.20454 1.21314 1.24325 1.25094 1.25649 1.28046 1.32123 1.35445 1.40534 1.47185 1.50187 1.58119 1.64282 1.65087 1.75443 1.81444 22.39236 22.47156 22.50023 22.54279 22.59623 22.61556 22.61882 22.64033 22.66383 22.67475 22.68559 22.69415 22.70342 22.71609 41.46142 41.46392 41.55970 41.57720</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O O O 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.426131 -0.425960 -0.206366 -0.206804 0.018120 -0.496369 -0.497693 -0.474524 -0.428234 -0.433400 -0.423896 0.169454 -0.409384 -0.382199 0.099721 0.102414 -0.352727 -0.701395 0.209996 0.196742 0.222528 0.198539 0.226204 0.219798 0.227424 0.206762 0.213230 0.216531 0.204320 0.232868 0.232128 0.213902 0.229185 0.216006 0.214251 0.197817 0.193216 0.213129 0.215689 0.213775 0.380658 0.380678</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.045473 -0.045281 -0.206366 -0.206804 0.228116 -0.077099 -0.072950 -0.027302 -0.008242 -0.012549 0.041100 0.169454 0.033702 0.048057 0.099721 0.102414 0.038306 -0.058802</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">2.47557938e-01 -8.15119523e-01 -8.42997413e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.86723722e+02 2.61561033e+00 1.50710916e+02 -2.65605848e+00 1.61036030e-01 1.41160900e+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">-34.5547 -1.9332 0.0002 0.0006 0.0006 7.8843 10.3627 25.8617 31.1493</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">-33.9220 25.7423 31.0050 44.5375 48.7657 58.0793 67.6202 74.6099 109.0741 112.7713 137.1857 143.4740 176.4547 193.6540 218.8857 226.4160 240.6158 258.4712 300.5459 337.0182 360.4678 370.8151 415.5421 450.0062 468.3312 552.5384 565.3701 572.7582 611.8800 618.4062 633.6253 678.7580 722.0660 729.4321 742.3457 755.0149 763.6350 780.6800 811.6780 848.7354 868.5039 890.9900 896.1069 926.9517 947.3778 950.5995 967.3859 981.9709 1004.9291 1039.1246 1043.8406 1051.3388 1055.0506 1065.9166 1076.7468 1084.3889 1101.9686 1112.3557 1124.0416 1137.2814 1176.8904 1183.3291 1196.2947 1221.1481 1225.0366 1236.4923 1256.5986 1259.9225 1271.1515 1277.3124 1280.1122 1289.0967 1293.9485 1300.2016 1301.6723 1304.1796 1315.1491 1332.1126 1343.0284 1344.8220 1355.3535 1369.0613 1393.0677 1449.2101 1462.3700 1463.8152 1467.0126 1469.2031 1472.2065 1475.3803 1476.6849 1477.4461 1487.6780 1491.7208 1642.5013 1677.5239 2945.4250 2962.8638 2970.5605 2974.2527 2975.3619 2981.0651 2983.4067 2991.1558 2991.4826 2997.6134 3006.4787 3008.2496 3030.0992 3035.1656 3037.5919 3049.5337 3052.7586 3061.4677 3066.4434 3072.5079 3072.7695 3075.1885 3512.6426 3513.9366</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">1.7238 4.0248 3.4563 4.2301 3.1370 3.2011 2.1075 6.8239 3.8850 3.6042 3.0559 3.5702 5.5651 2.3736 3.4648 1.1328 3.7039 2.2137 2.9850 5.6931 3.2994 6.1252 2.5717 2.4953 3.7426 2.8549 2.6744 2.3990 1.6387 2.6186 1.4765 3.5373 1.7457 1.4755 2.8374 1.9574 1.3282 1.3094 1.5691 2.5198 2.4320 2.4376 1.8446 1.4550 1.8543 1.8760 1.5508 3.2274 1.7415 2.8557 2.4627 2.1334 2.8182 3.1155 2.9402 2.6597 1.9877 2.7135 1.9194 1.9528 1.4772 1.5253 1.5278 1.4075 1.2000 1.3936 1.2355 1.3920 1.3495 1.4400 1.2483 1.4224 1.2612 1.1166 1.3248 1.3398 1.3977 1.4305 1.5006 1.6645 1.5630 1.5115 1.2160 1.0753 1.0842 1.0841 1.0752 1.0911 1.0853 1.0831 1.0642 1.0457 1.0813 1.1000 9.4782 9.2210 1.0824 1.0589 1.0628 1.0365 1.0610 1.0613 1.0600 1.0602 1.0614 1.0594 1.0993 1.0658 1.0996 1.0980 1.1007 1.0985 1.1036 1.1037 1.1031 1.1012 1.0994 1.1047 1.0639 1.0639</array>
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                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.0119 0.6970 0.1527 0.0403 0.6324 0.0997 0.1381 1.0835 0.2671 0.0092 0.0595 0.0789 0.5566 0.1528 0.0781 0.0146 0.8614 0.0277 1.5481 2.6726 0.5678 2.2587 1.4421 1.6957 9.2796 18.2864 54.3774 48.6822 48.8728 6.6886 191.2497 2.4042 6.9240 15.9282 9.6993 3.0995 13.0081 0.7723 0.9936 2.5859 8.4118 7.5971 3.1506 1.8019 133.6092 10.0951 1.6630 3.9076 134.7999 2.7340 101.4382 80.2547 23.8010 4.0421 4.3132 4.8821 1.1345 2.7779 9.3734 10.1504 0.8292 10.9687 6.5755 1.0858 2.0101 0.0244 8.0444 0.8412 1.5775 6.2486 2.2871 1.6655 2.6249 0.8296 1.6297 1.8154 4.6147 1.6149 11.7748 21.2334 3.8540 1.9451 11.5100 0.7346 1.9133 0.0968 0.3775 3.2577 7.2201 13.0920 7.7067 11.6933 14.5743 2.5717 89.0358 297.9365 10.5625 28.3359 29.3547 35.3124 6.1606 57.2246 5.4370 30.9306 37.3126 36.9316 7.6320 58.8638 10.7411 36.9311 7.2264 11.6093 12.8546 0.3777 20.4489 100.0349 51.4996 127.7373 34.6731 23.2838</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">8 8 8 8 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 1 1 1 1</array>
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               <property>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H24O4/c1-2-3-9-14(12(15)16,13(17)18)10-8-11-6-4-5-7-11/h11,15,17H,2-10H2,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
