<?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-KIMIK2100</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000154455</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="0.9270" y3="1.9020" z3="0.3685"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.7837"
                        y3="-3.4916"
                        z3="0.9963"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.0533"
                        y3="3.2423"
                        z3="-1.2327"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.7648"
                        y3="-2.0096"
                        z3="0.0564"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.2133"
                        y3="-0.4914"
                        z3="-1.5387"/>
                  <atom elementType="C" id="a6" x3="2.9795" y3="0.6334" z3="0.1452"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.2484"
                        y3="-0.6024"
                        z3="0.7123"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.5667"
                        y3="-1.4936"
                        z3="-0.3358"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.1463"
                        y3="0.3016"
                        z3="-0.8103"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.9826"
                        y3="1.5874"
                        z3="-0.5320"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.8371"
                        y3="-2.6781"
                        z3="0.3089"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.2473"
                        y3="-0.5309"
                        z3="-0.1683"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.1301"
                        y3="-3.5269"
                        z3="-0.7394"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.0942"
                        y3="2.9561"
                        z3="0.9476"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.7667"
                        y3="1.6549"
                        z3="1.3863"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.0356"
                        y3="2.7492"
                        z3="-0.1132"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.5376"
                        y3="0.9826"
                        z3="0.2428"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.2746"
                        y3="-0.2771"
                        z3="0.6996"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.1086"
                        y3="-0.9079"
                        z3="-0.3936"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.3952"
                        y3="1.1643"
                        z3="1.0134"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.9649"
                        y3="-1.2007"
                        z3="1.2877"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.4968"
                        y3="-0.2771"
                        z3="1.4430"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.3256"
                        y3="-1.8756"
                        z3="-1.0281"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.8453"
                        y3="-0.9102"
                        z3="-0.9174"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.5929"
                        y3="1.2423"
                        z3="-1.1568"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.7775"
                        y3="-0.2107"
                        z3="-1.7060"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.5009"
                        y3="2.5146"
                        z3="-0.8068"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.5724"
                        y3="1.1437"
                        z3="-1.4466"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.1077"
                        y3="-2.3132"
                        z3="1.0410"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.8977"
                        y3="-1.5386"
                        z3="0.0745"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.0913"
                        y3="-0.6321"
                        z3="-0.8581"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.6139"
                        y3="-0.0588"
                        z3="0.7485"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.6117"
                        y3="-2.9411"
                        z3="-1.2907"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.3783"
                        y3="-4.3742"
                        z3="-0.2668"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.8475"
                        y3="-3.9485"
                        z3="-1.4521"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.6213"
                        y3="3.4498"
                        z3="1.8041"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.8424"
                        y3="3.6524"
                        z3="0.5515"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.4603"
                        y3="1.8814"
                        z3="2.2050"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.0226"
                        y3="0.9549"
                        z3="1.7845"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.2599"
                        y3="1.6947"
                        z3="-0.1761"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.8508"
                        y3="0.7193"
                        z3="-0.5709"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.2954"
                        y3="-4.2230"
                        z3="1.4114"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.9462"
                        y3="-0.0275"
                        z3="1.5288"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.5480"
                        y3="-1.0213"
                        z3="1.0444"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.3150"
                        y3="-2.4190"
                        z3="-0.6450"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a45" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
               </bondArray>
               <formula concise="C 14 H 26 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.14679999999987</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/C14H26O5/c1-3-12(9-8-11(2)15)10-19-14(18)7-5-4-6-13(16)17/h11-12,15-16H,3-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,17,15,18,14,8,7,10,11,6,19,16,2,4,5,3,1/CRV:13.3,14.3,17.1,18.1/rA:45OOO1OO1CCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s6;s2s8;s9;s11;;s14;s1s3s14;s15;s17;s4s5s18;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s2;s18;s18;s4;/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-12219.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=000154455.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000154455</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">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 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="44">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 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 14 15 15 15 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">10 16 11 42 16 19 45 19 7 9 10 20 8 21 22 11 23 24 12 25 26 27 28 13 29 30 31 32 33 34 35 15 16 36 37 17 38 39 18 40 41 19 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4227 1.3698 1.4249 0.9725 1.2234 1.359 0.981 1.223 1.5438 1.5442 1.5371 1.0993 1.5354 1.0965 1.0976 1.5333 1.096 1.095 1.5223 1.0975 1.0958 1.0972 1.0962 1.5229 1.096 1.0939 1.0947 1.0944 1.0942 1.0953 1.0956 1.529 1.5129 1.0959 1.0961 1.5342 1.0967 1.0965 1.5293 1.0974 1.0969 1.5128 1.0959 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">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 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">10 11 19 7 7 7 9 9 10 6 6 6 8 8 21 7 7 7 11 11 23 6 6 6 12 12 25 1 1 1 6 6 27 2 2 2 8 8 13 9 9 9 30 30 31 11 11 11 33 33 34 15 15 15 16 16 36 14 14 14 17 17 38 1 1 3 15 15 15 18 18 40 17 17 17 19 19 43 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 2 4 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">16 42 45 9 10 20 10 20 20 8 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 6 27 28 27 28 28 8 13 29 13 29 29 30 31 32 31 32 32 33 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 3 14 14 18 40 41 40 41 41 19 43 44 43 44 44 5 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">115.8218 107.562 111.8635 114.4019 110.5813 105.9954 110.5372 107.8625 107.0663 115.0962 108.668 109.3659 109.3664 108.811 105.0595 111.8787 109.0305 110.2322 109.016 108.7491 107.8415 113.7685 108.5827 110.6058 107.9139 109.4187 106.2375 109.8524 108.7928 109.8738 109.176 111.0435 108.0504 109.1337 108.8009 108.0569 111.2257 109.8979 109.6588 111.4836 110.0244 111.0782 107.5234 108.5716 108.0272 111.2935 110.4643 110.994 108.4726 108.7939 106.6741 113.1142 110.4223 110.1239 107.9195 108.1265 106.9057 112.3378 108.4581 110.427 109.2158 109.385 106.855 125.5373 109.2523 125.1968 112.3632 109.3221 110.0891 109.3497 109.0028 106.5418 113.1603 109.4966 109.5039 107.6921 108.045 108.8431 123.0103 111.4043 125.5777</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="112">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">16 16 16 10 10 42 42 42 45 45 9 9 9 10 10 10 20 20 20 7 7 7 10 10 10 20 20 20 7 7 7 9 9 9 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 2 2 2 8 8 8 29 29 29 16 16 16 36 36 36 37 37 37 15 15 36 36 37 37 14 14 14 38 38 38 39 39 39 15 15 15 40 40 40 41 41 41 17 17 43 43 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 1 1 1 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">10 10 10 16 16 11 11 11 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">6 27 28 3 14 8 13 29 5 18 8 21 22 8 21 22 8 21 22 12 25 26 12 25 26 12 25 26 1 27 28 1 27 28 1 27 28 11 23 24 11 23 24 11 23 24 2 13 29 2 13 29 2 13 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 17 38 39 17 38 39 17 38 39 1 3 1 3 1 3 18 40 41 18 40 41 18 40 41 19 43 44 19 43 44 19 43 44 4 5 4 5 4 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">179.9974 60.5415 -57.56 0.0057 178.7182 178.7986 -59.6727 59.3254 0.3853 179.429 -62.0253 60.9822 175.1525 63.555 -173.4376 -59.2672 179.261 -57.7315 56.4388 -60.0024 179.8227 63.6186 174.3942 54.2193 -61.9848 57.6507 -62.5242 -178.7283 53.2989 172.5202 -68.4479 -178.9723 -59.751 59.2809 -61.7369 57.4844 176.5163 -178.6632 60.6775 -57.5217 58.7025 -61.9567 179.844 -55.5449 -176.2042 65.5965 -61.7455 178.2082 56.5807 58.9222 -61.1241 177.2484 176.2587 56.2124 -65.4151 67.3102 -173.4912 -53.9222 -172.1385 -52.9399 66.6291 -56.9532 62.2454 -178.1856 179.7599 59.2013 -58.9132 -59.9969 179.4445 61.33 61.7698 -58.7888 -176.9033 -63.4574 175.7269 58.9512 175.4851 54.6694 -62.1063 57.6512 -63.1644 -179.9402 -58.97 119.7479 63.4932 -117.7889 178.7985 -2.4837 -176.8071 -55.2115 61.4995 -56.4286 65.167 -178.122 60.1965 -178.2079 -61.4969 176.5087 56.3694 -62.8978 54.9288 -65.2105 175.5223 -61.1808 178.6799 59.4127 -178.9577 0.0563 -57.7939 121.22 59.6236 -121.3625</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">247</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 13861 NPrTT= 69112 LenC2= 12208 LenP2D= 37996.</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= 242 RedAO= T EigKep= 1.97D-03 NBF= 242</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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 20 out of a maximum of 247</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="129">0.00063 0.00192 0.00267 0.00291 0.00312 0.00326 0.00377 0.00455 0.00468 0.00509 0.00582 0.00766 0.01156 0.01571 0.02208 0.02763 0.03321 0.03336 0.03415 0.03570 0.03589 0.03712 0.03942 0.04168 0.04299 0.04514 0.04639 0.04743 0.04789 0.04823 0.04849 0.04906 0.04986 0.05022 0.05046 0.05222 0.05423 0.05542 0.05544 0.05560 0.05650 0.05832 0.07609 0.08162 0.08242 0.08364 0.08579 0.08735 0.09212 0.09790 0.10627 0.11199 0.12067 0.12159 0.12294 0.12434 0.12531 0.13146 0.13493 0.13843 0.15140 0.15420 0.15997 0.16012 0.16016 0.16040 0.16083 0.16259 0.16771 0.17551 0.18257 0.19420 0.21305 0.21652 0.21940 0.21979 0.22369 0.22436 0.23614 0.24043 0.24756 0.24983 0.25442 0.26480 0.28082 0.28352 0.28959 0.29013 0.29092 0.29407 0.29597 0.29812 0.30203 0.30328 0.30749 0.30998 0.33058 0.33783 0.33872 0.33954 0.33981 0.34014 0.34031 0.34050 0.34058 0.34082 0.34091 0.34105 0.34136 0.34147 0.34167 0.34170 0.34190 0.34236 0.34271 0.34290 0.34380 0.34434 0.34562 0.35004 0.37635 0.41681 0.48917 0.51112 0.52079 0.52620 0.77820 0.89602 0.95350</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.29491927D-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">0.00234803 0.00000221 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000097 0.00000022 0.00000022</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="237">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 R43 R44 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 A81 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="237">2.82870 2.63645 2.81354 1.87168 2.36821 2.65138 1.88321 2.36656 2.93507 2.94342 2.90195 2.09944 2.92370 2.08782 2.09422 2.90450 2.09273 2.09234 2.91809 2.09705 2.09587 2.09042 2.08851 2.90401 2.10018 2.08691 2.08940 2.09167 2.08692 2.09324 2.08887 2.92310 2.88079 2.09498 2.08693 2.91810 2.09514 2.09041 2.92070 2.09371 2.08873 2.86392 2.08522 2.09788 2.03487 1.89630 1.90622 1.98302 1.96337 1.87015 1.89146 1.87484 1.87600 2.01652 1.89750 1.89218 1.88628 1.90268 1.86287 1.95585 1.93210 1.93447 1.87241 1.88997 1.87599 1.98857 1.89264 1.91619 1.90649 1.90401 1.85088 1.88712 1.87949 1.89247 1.95063 1.96452 1.88704 1.83401 1.93994 1.90644 1.97309 1.90650 1.90219 1.94601 1.93120 1.93800 1.88124 1.88447 1.88044 1.92063 1.94258 1.93181 1.87212 1.90552 1.88972 2.01051 1.90806 1.94099 1.86901 1.86291 1.86565 1.97240 1.88884 1.90375 1.91594 1.90906 1.87104 2.14842 1.94726 2.18715 1.94867 1.91961 1.91725 1.91039 1.90157 1.86434 1.97110 1.95239 1.90662 1.90244 1.86481 1.86123 2.12119 1.94761 2.21414 -2.89978 1.27294 -0.76500 -0.01489 -3.12886 -3.09010 -0.95001 1.14952 0.01353 -3.10590 -1.08973 1.03376 3.05263 1.06751 -3.09219 -1.07331 3.12552 -1.03419 0.98469 -0.95306 -3.08004 1.18822 3.13419 1.00722 -1.00771 1.11218 -1.01480 -3.02972 1.05181 3.11743 -1.03819 -3.02400 -0.95837 1.16919 -1.00273 1.06289 -3.09273 2.86513 0.77557 -1.30448 0.73564 -1.35393 2.84921 -1.28281 2.91081 0.83077 -1.15666 3.00798 0.88687 0.96749 -1.15106 3.01102 2.98747 0.86892 -1.25219 1.14347 -3.04614 -0.95882 -3.02041 -0.92682 1.16050 -1.00447 1.08911 -3.10675 3.10471 1.03172 -1.07071 -1.12087 3.08933 0.98689 1.00267 -1.07032 3.11043 -1.08026 3.07729 1.04720 3.09804 0.97241 -1.05768 1.04202 -1.08361 -3.11371 -0.68301 2.48694 1.44308 -1.67016 -2.84697 0.32298 -3.09097 -0.96661 1.08065 -0.98065 1.14370 -3.09223 1.06774 -3.09109 -1.04383 -2.96723 1.16190 -0.89465 1.18629 -0.96777 -3.02432 -0.84655 -3.00060 1.22603 -2.56336 0.60183 -0.38193 2.78327 1.62311 -1.49488</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">0.000249 0.000037 0.008957 0.002347</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">-8.283121e-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="44">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 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 14 15 15 15 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">10 16 11 42 16 19 45 19 7 9 10 20 8 21 22 11 23 24 12 25 26 27 28 13 29 30 31 32 33 34 35 15 16 36 37 17 38 39 18 40 41 19 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4969 1.3951 1.4889 0.9905 1.2532 1.403 0.9966 1.2523 1.5532 1.5576 1.5356 1.111 1.5472 1.1048 1.1082 1.537 1.1074 1.1072 1.5442 1.1097 1.1091 1.1062 1.1052 1.5367 1.1114 1.1043 1.1057 1.1069 1.1044 1.1077 1.1054 1.5468 1.5245 1.1086 1.1044 1.5442 1.1087 1.1062 1.5456 1.1079 1.1053 1.5155 1.1034 1.1101</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-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 =   -0.0001|-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 =   -0.0001|-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="81">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 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">10 11 19 7 7 7 9 9 10 6 6 6 8 8 21 7 7 7 11 11 23 6 6 6 12 12 25 1 1 1 6 6 27 2 2 2 8 8 13 9 9 9 30 30 31 11 11 11 33 33 34 15 15 15 16 16 36 14 14 14 17 17 38 1 1 3 15 15 15 18 18 40 17 17 17 19 19 43 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 2 4 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">16 42 45 9 10 20 10 20 20 8 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 6 27 28 27 28 28 8 13 29 13 29 29 30 31 32 31 32 32 33 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 3 14 14 18 40 41 40 41 41 19 43 44 43 44 44 5 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">116.5894 108.6498 109.2182 113.6187 112.4929 107.1514 108.3727 107.4206 107.4871 115.5379 108.7188 108.4142 108.076 109.0153 106.7344 112.0619 110.7014 110.8371 107.2811 108.2872 107.4862 113.9368 108.4404 109.7896 109.2338 109.0916 106.0478 108.1241 107.687 108.4304 111.7626 112.5586 108.1192 105.0813 111.1507 109.2309 113.0498 109.2346 108.9873 111.4982 110.6496 111.0391 107.7869 107.9722 107.7413 110.0441 111.3018 110.6846 107.2645 109.1784 108.273 115.194 109.3239 111.2105 107.0865 106.737 106.8937 113.0101 108.2226 109.077 109.7755 109.3811 107.2027 123.0952 111.5697 125.3142 111.6505 109.9854 109.8506 109.4573 108.9518 106.8191 112.9357 111.8638 109.241 109.0018 106.8458 106.6409 121.5353 111.5901 126.8607</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="111">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">16 16 16 10 10 42 42 42 45 45 9 9 9 10 10 10 20 20 20 7 7 7 10 10 10 20 20 20 7 7 7 9 9 9 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 2 2 2 8 8 8 29 29 29 16 16 16 36 36 36 37 37 37 15 15 36 36 37 37 14 14 14 38 38 38 39 39 39 15 15 15 40 40 40 41 41 41 17 17 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">10 10 10 16 16 11 11 11 19 19 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">6 27 28 3 14 8 13 29 5 18 8 21 22 8 21 22 8 21 22 12 25 26 12 25 26 12 25 26 1 27 28 1 27 28 1 27 28 11 23 24 11 23 24 11 23 24 2 13 29 2 13 29 2 13 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 17 38 39 17 38 39 17 38 39 1 3 1 3 1 3 18 40 41 18 40 41 18 40 41 19 43 44 19 43 44 19 43 44 4 5 4 5 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">-166.1451 72.9343 -43.8314 -0.853 -179.2705 -177.0497 -54.4314 65.8626 0.7754 -177.9551 -62.4368 59.2298 174.9029 61.164 -177.1694 -61.4963 179.0789 -59.2545 56.4186 -54.6064 -176.4732 68.0802 179.5761 57.7093 -57.7373 63.723 -58.1438 -173.5904 60.2642 178.6157 -59.4839 -173.2623 -54.9108 66.9896 -57.4523 60.8991 -177.2005 164.1598 44.4367 -74.7412 42.1489 -77.5742 163.2478 -73.4995 166.7774 47.5994 -66.2715 172.3443 50.8136 55.4333 -65.9509 172.5185 171.1697 49.7855 -71.7452 65.5158 -174.5307 -54.9361 -173.0565 -53.103 66.4916 -57.552 62.4015 -178.0039 177.8866 59.1133 -61.3472 -64.2214 177.0054 56.5449 57.4485 -61.3247 178.2148 -61.8943 176.3159 60.0002 177.5049 55.7151 -60.6007 59.7033 -62.0865 -178.4022 -39.1334 142.4913 82.6822 -95.6931 -163.1192 18.5055 -177.0993 -55.3829 61.9164 -56.1872 65.5293 -177.1715 61.1772 -177.1063 -59.807 -170.0099 66.572 -51.2599 67.9692 -55.4489 -173.2808 -48.5038 -171.9219 70.2461 -146.87 34.4823 -21.8829 159.4695 92.9975</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-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|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-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</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="0.9270" y3="1.9020" z3="0.3685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.7837"
                                 y3="-3.4916"
                                 z3="0.9963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.0533"
                                 y3="3.2423"
                                 z3="-1.2327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.7648"
                                 y3="-2.0096"
                                 z3="0.0564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.2133"
                                 y3="-0.4914"
                                 z3="-1.5387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="2.9795" y3="0.6334" z3="0.1452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.2484"
                                 y3="-0.6024"
                                 z3="0.7123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.5667"
                                 y3="-1.4936"
                                 z3="-0.3358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.1463"
                                 y3="0.3016"
                                 z3="-0.8103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.9826"
                                 y3="1.5874"
                                 z3="-0.5320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.8371"
                                 y3="-2.6781"
                                 z3="0.3089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.2473"
                                 y3="-0.5309"
                                 z3="-0.1683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.1301"
                                 y3="-3.5269"
                                 z3="-0.7394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.0942"
                                 y3="2.9561"
                                 z3="0.9476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.7667"
                                 y3="1.6549"
                                 z3="1.3863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.0356"
                                 y3="2.7492"
                                 z3="-0.1132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.5376"
                                 y3="0.9826"
                                 z3="0.2428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.2746"
                                 y3="-0.2771"
                                 z3="0.6996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.1086"
                                 y3="-0.9079"
                                 z3="-0.3936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.3952"
                                 y3="1.1643"
                                 z3="1.0134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.9649"
                                 y3="-1.2007"
                                 z3="1.2877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.4968"
                                 y3="-0.2771"
                                 z3="1.4430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.3256"
                                 y3="-1.8756"
                                 z3="-1.0281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.8453"
                                 y3="-0.9102"
                                 z3="-0.9174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.5929"
                                 y3="1.2423"
                                 z3="-1.1568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.7775"
                                 y3="-0.2107"
                                 z3="-1.7060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.5009"
                                 y3="2.5146"
                                 z3="-0.8068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.5724"
                                 y3="1.1437"
                                 z3="-1.4466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.1077"
                                 y3="-2.3132"
                                 z3="1.0410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.8977"
                                 y3="-1.5386"
                                 z3="0.0745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.0913"
                                 y3="-0.6321"
                                 z3="-0.8581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.6139"
                                 y3="-0.0588"
                                 z3="0.7485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.6117"
                                 y3="-2.9411"
                                 z3="-1.2907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.3783"
                                 y3="-4.3742"
                                 z3="-0.2668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.8475"
                                 y3="-3.9485"
                                 z3="-1.4521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.6213"
                                 y3="3.4498"
                                 z3="1.8041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.8424"
                                 y3="3.6524"
                                 z3="0.5515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.4603"
                                 y3="1.8814"
                                 z3="2.2050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.0226"
                                 y3="0.9549"
                                 z3="1.7845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.2599"
                                 y3="1.6947"
                                 z3="-0.1761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.8508"
                                 y3="0.7193"
                                 z3="-0.5709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.2954"
                                 y3="-4.2230"
                                 z3="1.4114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.9462"
                                 y3="-0.0275"
                                 z3="1.5288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.5480"
                                 y3="-1.0213"
                                 z3="1.0444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.3150"
                                 y3="-2.4190"
                                 z3="-0.6450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a45" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 26 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.14679999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H26O5/c1-3-12(9-8-11(2)15)10-19-14(18)7-5-4-6-13(16)17/h11-12,15-16H,3-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,17,15,18,14,8,7,10,11,6,19,16,2,4,5,3,1/CRV:13.3,14.3,17.1,18.1/rA:45OOO1OO1CCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s6;s2s8;s9;s11;;s14;s1s3s14;s15;s17;s4s5s18;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s2;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 5.497180 0.000000 2.306780 7.327238 0.000000 6.913364 6.779571 7.172340 0.000000 5.982346 7.168782 5.598192 2.270116 0.000000 2.423214 4.378348 4.231175 8.183368 7.472420 0.000000 2.852423 2.940081 4.884933 7.182993 6.843456 1.543798 0.000000 3.526380 2.411137 5.085035 6.364587 5.988303 2.598364 1.535404 0.000000 3.783483 4.820171 5.144199 9.246649 8.428661 1.544181 2.595679 3.178400 0.000000 1.422731 5.307683 2.715615 7.668900 6.612415 1.537051 2.532618 3.115129 2.532258 0.000000 4.581370 1.424904 6.182271 5.647294 5.805327 3.947494 2.542249 1.533295 4.591517 4.495973 0.000000 4.987198 4.703038 6.592901 10.123201 9.559420 2.568422 3.126335 3.808105 1.522308 3.908675 4.928291 0.000000 5.597807 2.397560 6.789628 5.186091 5.358942 5.119540 3.891957 2.522107 5.549081 5.443421 1.522906 5.957173 0.000000 2.351964 7.060985 2.432918 6.239048 5.272165 4.757501 4.887869 5.341099 6.131837 3.678213 5.990164 7.322501 6.809858 0.000000 2.890155 6.264495 3.509236 4.917906 4.375852 5.011008 4.655181 4.897983 6.451360 4.212088 5.168699 7.509374 5.913333 1.528998 0.000000 1.369811 6.594576 1.223414 6.711205 5.476013 3.692453 4.139001 4.540734 4.895404 2.366074 5.513199 6.218611 6.309438 1.512858 2.538247 0.000000 3.586719 6.265769 3.668118 3.734759 2.855589 5.529002 5.063443 4.828211 6.800537 4.625830 4.979327 7.941307 5.330753 2.544572 1.534232 3.083442 0.000000 4.744633 6.000620 5.147498 2.374017 2.436610 6.344300 5.532586 5.098050 7.595028 5.712386 4.777397 8.569740 4.921778 3.907586 2.545180 4.506690 1.529274 0.000000 5.816666 6.582289 5.862909 1.358985 1.222983 7.273725 6.459705 5.705735 8.353437 6.583950 5.299723 9.366203 4.994529 5.080937 3.901344 5.481089 2.539101 1.512796 0.000000 2.655581 4.926929 4.610336 8.807672 8.194134 1.099287 2.127684 3.496882 2.152739 2.136051 4.669500 2.774958 5.978340 4.834210 5.198553 3.943542 5.985395 6.830984 7.910795 0.000000 3.824227 2.593910 5.933144 7.868842 7.747141 2.160889 1.096549 2.162523 2.837995 3.471271 2.769168 2.788892 4.190040 5.819875 5.527406 5.154341 6.011333 6.334845 7.276462 2.419426 0.000000 2.495536 3.258046 4.684907 6.643181 6.445285 2.170644 1.097563 2.156128 3.525919 2.759164 2.736090 4.089860 4.146316 4.172803 3.792924 3.732091 4.393598 4.828965 5.932244 2.422006 1.741400 0.000000 4.263430 2.646376 5.647471 7.174111 6.703278 2.845927 2.157774 1.095962 2.846504 3.515129 2.155738 3.329235 2.762311 6.240493 5.919517 5.272673 5.782319 6.074734 6.537428 3.814808 2.495421 3.057523 0.000000 3.093329 3.347606 4.260300 5.799154 5.113789 2.840181 2.172407 1.095003 3.518029 2.771280 2.151592 4.481364 2.718513 4.710431 4.325427 3.848887 4.046328 4.470915 4.981516 3.812287 3.072387 2.529181 1.770746 0.000000 4.024993 5.910774 5.058946 9.980644 8.983358 2.160792 3.520388 4.161379 1.097465 2.706129 5.623508 2.132981 6.544927 6.301485 6.861640 4.978239 7.271200 8.225105 8.995662 2.479987 3.820237 4.318955 3.857268 4.328403 0.000000 4.110037 4.694887 5.179020 8.905784 7.997479 2.185463 2.887863 2.900158 1.095784 2.798769 4.335186 2.151130 5.023447 6.387776 6.616716 5.083085 6.715823 7.451405 8.024902 3.071142 3.256172 3.888728 2.310726 3.115925 1.754339 0.000000 2.057613 6.311892 2.689772 8.602552 7.392712 2.162007 3.476652 4.142492 2.757666 1.097201 5.565712 4.150357 6.490374 4.024622 4.874544 2.640066 5.369839 6.589327 7.454511 2.436434 4.290184 3.723359 4.399268 3.805588 2.473401 3.140944 0.000000 2.070301 5.243893 2.663227 7.236188 6.013016 2.184986 2.857742 2.861688 2.781901 1.096187 4.269497 4.235945 4.939116 4.015936 4.408655 2.634625 4.446586 5.488010 6.131202 3.061801 3.861562 3.220897 3.139845 2.242149 3.035972 2.600799 1.775056 0.000000 4.346426 2.049293 6.004932 4.980248 5.352088 4.210955 2.759978 2.167026 5.155073 4.604808 1.095968 5.572655 2.154854 5.405443 4.402093 5.194286 4.300818 3.962601 4.670132 4.785543 3.076054 2.497380 3.064596 2.519483 6.130981 5.043208 5.696440 4.503738 0.000000 5.262188 3.789580 7.005582 9.673990 9.311786 2.898633 2.881328 3.356476 2.175732 4.317120 4.223964 1.093906 5.229319 7.541054 7.505564 6.538953 7.852927 8.292685 9.040483 3.231827 2.306891 3.876892 2.818687 4.219087 3.056535 2.487639 4.790592 4.534986 4.947548 0.000000 5.881854 5.492810 7.273748 10.981290 10.328010 3.505909 4.151496 4.635406 2.158033 4.681232 5.758005 1.094715 6.627961 8.232080 8.486216 7.037540 8.847438 9.501186 10.214195 3.741460 3.834337 5.150778 3.969344 5.253701 2.418222 2.500037 4.774445 4.890834 6.498934 1.765267 0.000000 5.094720 5.149364 6.851246 10.583101 10.099123 2.789834 3.409311 4.428791 2.171082 4.187600 5.465510 1.094439 6.656848 7.357164 7.603737 6.367436 8.233298 8.891315 9.826107 2.547307 2.934599 4.180968 4.155717 5.122465 2.522988 3.069203 4.328061 4.753756 5.957022 1.776802 1.771369 0.000000 5.345667 3.357285 6.208833 4.464371 4.362804 5.266458 4.202582 2.784334 5.777928 5.273835 2.174146 6.434029 1.094240 6.326117 5.442754 5.839342 4.632077 4.260191 4.143308 6.182106 4.740169 4.360709 3.135599 2.527203 6.678819 5.185811 6.299770 4.634672 2.519647 5.846731 7.102734 7.157100 0.000000 6.441902 2.654929 7.684378 4.993713 5.603668 6.043229 4.699432 3.476441 6.529204 6.417543 2.164575 6.813812 1.095326 7.464622 6.403939 7.133293 5.798066 5.109668 5.093766 6.822990 4.864623 4.819299 3.759475 3.730921 7.553145 6.056129 7.485784 5.970291 2.488827 5.999441 7.497244 7.453856 1.776689 0.000000 6.127745 2.660806 7.250323 6.126403 6.129497 5.300056 4.224161 2.791041 5.418241 5.725489 2.171439 5.717200 1.095605 7.563218 6.803576 6.887068 6.216698 5.924584 5.910042 6.221751 4.420440 4.720421 2.580982 3.084992 6.407779 4.756103 6.702373 5.143541 3.071979 4.954013 6.232879 6.533833 1.780497 1.757482 0.000000 2.617989 7.390507 3.096423 7.073054 6.293634 4.863108 5.084047 5.814097 6.283014 3.963104 6.474080 7.360489 7.463802 1.095886 2.169830 2.123658 3.492412 4.706347 5.998391 4.688389 5.895307 4.301921 6.713081 5.344818 6.389669 6.713382 4.176066 4.549447 5.858834 7.637736 8.295072 7.232032 7.100809 8.097077 8.215537 0.000000 3.281305 8.023913 2.559772 6.390915 5.211639 5.703522 5.904560 6.236231 6.996205 4.479824 6.878503 8.263290 7.556423 1.096144 2.166247 2.126528 2.776046 4.184985 5.179306 5.816910 6.870568 5.233163 7.101137 5.495336 7.080957 7.183531 4.690823 4.684745 6.295306 8.520737 9.126199 8.331160 6.955758 8.199970 8.308048 1.761005 0.000000 3.853175 6.952814 4.411743 5.006704 4.766391 5.949093 5.528948 5.836353 7.432023 5.226563 5.937767 8.417769 6.680522 2.145289 1.096655 3.465011 2.159640 2.754712 4.153289 6.018390 6.306629 4.571478 6.890052 5.335673 7.839501 7.653950 5.838269 5.490087 5.054126 8.389016 9.424974 8.430805 6.236485 7.041097 7.635683 2.450004 2.500461 0.000000 2.589014 5.316760 3.908355 5.077268 4.828665 4.336758 3.778126 4.146721 5.820422 3.846746 4.339881 6.732954 5.271178 2.170329 1.096471 2.791943 2.161673 2.786815 4.211596 4.489477 4.559998 2.825212 5.208924 3.777289 6.345682 6.048403 4.643550 4.148455 3.537068 6.647676 7.753030 6.792939 4.980413 5.746500 6.165727 2.527044 3.077152 1.761307 0.000000 4.227256 7.328720 3.713994 4.005074 2.746759 6.337168 6.033846 5.786780 7.562720 5.255662 6.011823 8.793509 6.250961 2.746650 2.161556 3.392939 1.097397 2.157559 2.746111 6.781341 7.019557 5.397747 6.683619 4.918099 7.926721 7.449573 5.852934 5.026818 5.374507 8.778580 9.660438 9.092523 5.453984 6.718883 7.095394 3.736814 2.524143 2.518701 3.065415 0.000000 3.161870 5.779047 3.167730 4.041262 2.825569 4.883848 4.494100 4.078174 6.016394 3.930657 4.420541 7.218595 4.688558 2.807412 2.170956 2.761328 1.096872 2.152717 2.788705 5.498049 5.507428 4.031753 4.938102 3.169272 6.491385 5.816452 4.713390 3.558829 3.953479 7.145412 8.061372 7.620236 3.930904 5.310789 5.463121 3.822032 3.140530 3.070438 2.507854 1.758646 0.000000 6.224065 0.972466 8.033739 6.592510 7.278304 5.293777 3.808634 3.252066 5.790992 6.165208 1.952501 5.634232 2.543309 7.580552 6.627729 7.259996 6.569306 6.079612 6.591747 5.795737 3.454972 3.951163 3.538751 4.074376 6.880310 5.654870 7.195060 6.086572 2.279290 4.687203 6.406704 6.035681 3.547061 2.374971 2.911288 7.918321 8.520982 7.211018 5.685330 7.634795 6.185016 0.000000 5.368179 6.716792 5.785512 2.601305 3.113856 7.093409 6.274572 6.001521 8.430199 6.481163 5.603017 9.362372 5.831531 4.168161 2.756990 5.069420 2.158298 1.095865 2.120637 7.455346 7.014117 5.449395 7.020590 5.451745 9.041077 8.375741 7.313166 6.378061 4.679367 9.089168 10.335097 9.591942 5.249527 5.903210 6.873105 4.818959 4.350029 2.511781 3.094823 2.518663 3.058946 6.714937 0.000000 4.591094 4.986815 5.439393 2.620512 3.118721 5.839508 4.826098 4.365636 7.071324 5.460466 3.839902 7.904292 4.078259 4.235872 2.808803 4.676415 2.158306 1.095750 2.125130 6.332411 5.521182 4.131964 5.364426 3.921159 7.807792 6.945050 6.435909 5.279205 2.953263 7.526404 8.854857 8.223781 3.589928 4.203425 5.131319 4.927479 4.752293 3.127355 2.603836 3.061548 2.474868 5.015705 1.782483 0.000000 7.659033 7.364501 7.751206 0.980964 2.393342 8.873573 7.896032 6.950523 9.846075 8.325802 6.231003 10.740314 5.557470 7.017352 5.771765 7.407102 4.480293 3.249449 1.949878 9.563363 8.589315 7.439630 7.669473 6.348226 10.575138 9.416786 9.244181 7.795619 5.679742 10.275798 11.547385 11.267353 4.776039 5.323237 6.400561 7.903906 7.095947 5.896207 5.975815 4.622319 4.674944 7.154061 3.509742 3.530429 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3716381 0.2110789 0.1495596</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-10.03933 -10.02166 -9.94587 -9.94121 -9.91634 -9.90558 -9.90168 -9.89861 -9.89704 -9.88866 -9.88549 -9.88292 -9.87637 -9.87488 -1.04054 -1.02762 -0.95355 -0.94735 -0.94429 -0.75441 -0.74471 -0.71281 -0.70551 -0.67130 -0.65460 -0.63150 -0.59665 -0.57344 -0.56215 -0.53407 -0.53151 -0.50760 -0.48967 -0.47021 -0.45669 -0.45294 -0.44636 -0.43235 -0.42195 -0.41646 -0.41023 -0.40300 -0.39513 -0.39035 -0.38600 -0.38023 -0.36407 -0.35844 -0.35361 -0.35093 -0.34240 -0.33577 -0.33144 -0.32828 -0.31859 -0.31221 -0.30941 -0.30381 -0.30300 -0.29710 -0.29589 -0.28442 -0.28175 -0.26910 -0.26890 -0.26265 -0.25366 -0.23611 -0.22303 -0.21536</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8301 -2.3666 2.8083</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7651</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.4985 -114.4964 -122.2380</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.1996 -8.7922 9.4242</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.5791 1.5813 -6.1604 10.1996 -8.7922 9.4242</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-71.2209 -40.7296 12.3576 -46.9092 4.9185 -2.4223 5.6757 -6.9489 31.3077 -17.0505</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5396.1330 -2911.4421 -634.0884 319.5345 13.8738 115.6874 20.2160 -6.0107 -12.0382 -1384.9222 -1127.4035 -609.8847 109.6868 41.3106 2.4358</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.812434"
                                 y3="2.115852"
                                 z3="0.247241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.884757"
                                 y3="-3.585203"
                                 z3="-0.033796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.119756"
                                 y3="3.27664"
                                 z3="-1.649884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.347687"
                                 y3="-2.038277"
                                 z3="1.376747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.562026"
                                 y3="-1.935819"
                                 z3="-0.098305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.698543"
                                 y3="0.546032"
                                 z3="0.332464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.76282"
                                 y3="-0.681197"
                                 z3="0.507595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.32585"
                                 y3="-1.379083"
                                 z3="-0.802255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.067151"
                                 y3="0.198482"
                                 z3="-0.324958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.043735"
                                 y3="1.672932"
                                 z3="-0.479656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.742915"
                                 y3="-2.77769"
                                 z3="-0.54451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.844615"
                                 y3="-0.920936"
                                 z3="0.400963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.131079"
                                 y3="-3.415562"
                                 z3="-1.801624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.279721"
                                 y3="3.314986"
                                 z3="0.385592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.82082"
                                 y3="2.207163"
                                 z3="1.319747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.079775"
                                 y3="2.916757"
                                 z3="-0.466166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.332702"
                                 y3="0.968138"
                                 z3="0.553381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.931347"
                                 y3="-0.08732"
                                 z3="1.510672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.221246"
                                 y3="-1.408213"
                                 z3="0.826567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.909024"
                                 y3="0.945069"
                                 z3="1.347718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.273511"
                                 y3="-1.428989"
                                 z3="1.140559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.860017"
                                 y3="-0.35671"
                                 z3="1.062381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.187937"
                                 y3="-1.502928"
                                 z3="-1.486262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.563287"
                                 y3="-0.77738"
                                 z3="-1.333653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.688117"
                                 y3="1.117848"
                                 z3="-0.349925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.911632"
                                 y3="-0.095283"
                                 z3="-1.383067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.710897"
                                 y3="2.550021"
                                 z3="-0.576068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.752427"
                                 y3="1.349362"
                                 z3="-1.495475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.038275"
                                 y3="-2.709312"
                                 z3="0.243022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.313803"
                                 y3="-1.887422"
                                 z3="0.339985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.845188"
                                 y3="-1.056107"
                                 z3="-0.049669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.986888"
                                 y3="-0.676346"
                                 z3="1.471047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.73651"
                                 y3="-2.823397"
                                 z3="-2.142542">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.231638"
                                 y3="-4.441841"
                                 z3="-1.596259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.877266"
                                 y3="-3.468057"
                                 z3="-2.615451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.971816"
                                 y3="4.189435"
                                 z3="0.993506">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.061101"
                                 y3="3.667351"
                                 z3="-0.310746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.641617"
                                 y3="2.637261"
                                 z3="1.928459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.020377"
                                 y3="1.901277"
                                 z3="2.01932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.098711"
                                 y3="1.270979"
                                 z3="-0.187606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.50294"
                                 y3="0.508527"
                                 z3="-0.014037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.576913"
                                 y3="-4.516194"
                                 z3="0.105789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.852964"
                                 y3="0.2751"
                                 z3="1.997371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.204721"
                                 y3="-0.298393"
                                 z3="2.323012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.486067"
                                 y3="-2.915751"
                                 z3="0.925078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a45" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 26 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.14679999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H26O5/c1-3-12(9-8-11(2)15)10-19-14(18)7-5-4-6-13(16)17/h11-12,15-16H,3-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,17,15,18,14,8,7,10,11,6,19,16,2,4,5,3,1/CRV:13.3,14.3,17.1,18.1/rA:45OOO1OO1CCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s6;s2s8;s9;s11;;s14;s1s3s14;s15;s17;s4s5s18;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s2;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.325924 4.656451 7.001959 8.080411 8.664610 7.707790 7.685700 9.041774 8.664921 0.000000 3.312959 8.261116 2.588838 6.374190 5.629526 5.728050 5.848242 6.097500 7.041927 4.566829 7.032475 8.321528 7.562805 1.104356 2.201906 2.124430 2.847145 4.262915 5.329237 5.904529 6.846009 5.158631 6.794699 5.262070 7.214807 7.140086 4.908237 4.617321 6.712698 8.480469 9.213502 8.468568 6.873123 8.411805 8.053553 1.777692 0.000000 3.876702 7.940879 4.564923 5.007566 5.002716 5.952960 5.694741 6.271252 7.485526 5.355508 6.847797 8.428385 7.631384 2.166681 1.108702 3.517866 2.184545 2.771612 4.232729 5.831842 6.427570 4.687791 7.219838 5.707236 7.824618 7.834415 5.910132 5.717484 6.180932 8.448305 9.464661 8.329664 7.072571 8.267122 8.384781 2.464065 2.532217 0.000000 2.558417 6.538849 4.081003 5.196535 4.645893 4.302619 4.086645 4.922075 5.854749 3.960530 5.619177 6.706869 6.647874 2.175982 1.106200 2.844920 2.177596 2.804469 4.149603 4.099460 4.765773 3.090326 5.845595 4.574453 6.230087 6.315631 4.591221 4.510746 5.037587 6.754841 7.756469 6.559876 6.302715 7.343681 7.342472 2.508051 3.103439 1.782792 0.000000 4.024916 6.959965 4.064413 3.867599 3.252624 5.865507 5.284769 5.193973 7.246978 5.166392 5.592602 8.261194 5.916102 2.795576 2.186678 3.449660 1.107946 2.181086 2.867339 6.209373 6.157485 4.459077 6.109804 4.349646 7.790024 7.241595 5.961408 5.024958 5.039288 8.074603 9.242710 8.480573 5.115240 6.545283 6.645396 3.799486 2.614267 2.559959 3.096331 0.000000 2.830674 5.313709 3.601608 4.063629 2.665256 4.215913 3.514645 3.490904 5.587371 3.761853 4.015531 6.519742 4.611286 2.843544 2.182978 2.833618 1.105310 2.172584 2.707967 4.637927 4.398709 2.736946 4.453758 2.768435 6.230030 5.617509 4.715930 3.674108 3.544828 6.300825 7.512944 6.762194 4.027365 5.350306 5.314692 3.853092 3.221451 3.098610 2.511405 1.777061 0.000000 6.677460 0.990452 8.119972 6.546472 4.881680 5.189949 3.860467 3.275522 5.349299 6.234255 2.034905 4.867329 2.634398 8.340625 7.630322 7.636786 6.750061 6.474027 5.762065 5.756934 3.329689 4.327853 3.462333 4.132574 6.452107 5.216518 7.189036 6.082729 2.427445 3.802086 5.496776 5.313783 3.643142 2.484623 2.998873 9.114386 8.965436 8.502354 7.182718 7.445731 5.894715 0.000000 5.311992 7.207567 6.172051 2.445739 3.308556 6.765173 5.888206 6.115092 8.253927 6.546805 6.074767 8.923391 6.627665 4.296547 2.884727 5.223440 2.208304 1.103450 2.145552 6.826081 6.416522 4.846192 7.196497 5.630871 8.897757 8.476644 7.408247 6.691369 5.151340 8.609269 10.000832 8.906473 6.037537 6.948217 7.593710 4.962940 4.477224 2.655544 3.266264 2.516902 3.102074 7.484527 0.000000 4.386414 5.751651 5.828203 2.918033 2.944759 5.358855 4.379916 4.837367 6.826054 5.458063 4.801891 7.333142 5.673211 4.203062 2.726120 4.757321 2.179925 1.110150 2.122351 5.352362 4.767705 3.314394 5.937753 4.611127 7.527386 7.154442 6.378199 5.740640 3.851282 6.996325 8.426434 7.251754 5.335959 6.035056 6.628260 4.840273 4.762817 2.994096 2.516634 3.092790 2.570100 6.083311 1.775286 0.000000 7.338298 6.477268 8.135708 0.996551 2.389460 7.997109 6.649520 6.254871 9.187959 8.103556 5.433324 9.555921 5.385421 7.028072 5.788226 7.441043 4.456426 3.280259 1.970317 8.352959 6.924507 5.928589 7.235535 5.930470 10.102535 9.154448 9.161026 7.935306 4.504517 8.879049 10.542450 9.749354 4.845410 5.175544 6.450250 7.927063 7.123549 5.936726 6.034247 4.548795 4.637529 6.323953 3.425225 3.742903 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3251055 0.2564031 0.1621369</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= 230 231 231 231 231 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 13861 NPrTT= 69112 LenC2= 12320 LenP2D= 38421.</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= 242 RedAO= T EigKep= 2.27D-03 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 237 237 237 237 237 MxSgAt= 45 MxSgA2= 45.</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">-923.475255148526</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.665855243585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.190600095058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.823298525507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.157443281922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.645474656492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.177823869015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.918862724515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.273388068023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.030182818518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111320094003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.039614577441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009431758924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.040149046961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000534469519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.040177991482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028944521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.040192380828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014389347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.040396301977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000203921149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.040396295830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000006147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.040396546818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000250989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.040396636002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.040396668007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.040396668479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.040396668481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.040396668510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-924.040396669</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">9.207093563064e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.232047243036e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.851078678651e+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=439654958.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197720 IEndB=      197720 NGot=  2818572288 MDV=  2386091663</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2386091663 LenY=  2386032658</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=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.26569245e-01 -9.31083776e-01 1.10486399e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">8 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006746449 -0.003777698 0.019849308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031450896 -0.002894045 0.010717552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006297567 0.014591443 -0.039522791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008101652 -0.022367822 0.021065820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004730486 0.012755316 -0.042211895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009688638 -0.001445757 0.002178291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003474803 -0.002093527 0.000341985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004866497 -0.000790982 0.011398764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004620330 0.005350013 0.001685204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033466077 -0.007952327 -0.015866112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008862149 0.009615544 -0.021101976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001660938 -0.003693716 -0.000762402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005374079 -0.000965907 -0.002559822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000026222 0.006368155 0.000191028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003561471 -0.005941516 0.000204538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023767175 -0.002669989 0.034467898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001258163 0.000942863 -0.001124008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001428918 0.003369646 -0.003134449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016074519 0.012366147 0.024513172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004069185 0.004548923 0.005002668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003173978 -0.005350212 0.001558498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004599761 0.004475001 0.003301921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002807356 -0.005011435 -0.005783835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006040262 0.002272215 -0.004234977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001386038 0.007443181 -0.003426590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003758587 -0.003211258 -0.006430233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002385824 0.005494458 -0.005044953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002397239 -0.001476710 -0.006592027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010591719 0.009070277 0.005010399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001328024 -0.006335365 0.003153289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006267211 -0.001309238 -0.003385793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002764881 0.002236816 0.006570012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005848817 0.002424171 -0.004453873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006419462 -0.005888709 0.002670753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005100904 -0.000078579 -0.003965479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003084843 0.001464739 0.006749622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002882774 0.002874702 -0.003459120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004728130 0.001575207 0.005939914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005853695 -0.002474447 0.003009752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003356771 0.003405279 -0.003784766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003476543 -0.000162447 -0.005480713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003184375 -0.014059054 0.008140721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002982526 -0.002518434 0.007687259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002052746 -0.006185523 0.006354943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006340600 -0.003989401 -0.009437497</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.042211895</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010043886</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">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">-924.058141705336</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.058524092825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000382387489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.058525793989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001701163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.058515639765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010154224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.058509850184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005789581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.058516464090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006613906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.058516634548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000170457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.058516666317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.058516668357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.058516668709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.058516668795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</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">-924.058516669</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.195337009371e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.256799284179e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.864568484805e+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=439654958.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197720 IEndB=      197720 NGot=  2818572288 MDV=  2386091663</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2386091663 LenY=  2386032658</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=  29403 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">
                  <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="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string" dictRef="x:label" size="242">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="242">-18.820489 -18.799576 -18.777099 -18.754263 -18.745170 -10.048050 -10.023141 -9.943837 -9.936205 -9.924865 -9.915307 -9.907200 -9.906414 -9.899427 -9.888677 -9.879598 -9.876327 -9.875212 -9.871755 -1.026008 -1.000578 -0.945268 -0.923006 -0.909127 -0.749330 -0.737488 -0.708058 -0.693608 -0.658749 -0.642895 -0.628294 -0.585465 -0.566333 -0.553984 -0.533123 -0.516659 -0.497230 -0.482262 -0.455897 -0.449135 -0.443133 -0.434656 -0.422370 -0.421420 -0.416159 -0.401833 -0.394342 -0.392211 -0.377635 -0.371167 -0.369137 -0.366318 -0.350598 -0.346074 -0.344995 -0.342013 -0.329755 -0.326049 -0.319643 -0.314255 -0.303200 -0.302481 -0.299801 -0.297616 -0.294301 -0.290527 -0.285981 -0.274433 -0.268949 -0.262930 -0.256022 -0.250047 -0.243616 -0.219763 -0.204878 -0.061567 -0.041643 0.029012 0.043474 0.054676 0.070424 0.078797 0.089712 0.098098 0.101143 0.109837 0.114539 0.122275 0.124590 0.131107 0.132454 0.134278 0.143438 0.149198 0.151808 0.155784 0.159979 0.162988 0.167615 0.169274 0.170828 0.172971 0.177228 0.184601 0.188187 0.190858 0.192875 0.197255 0.200243 0.203005 0.206980 0.215098 0.218335 0.227673 0.236965 0.239294 0.246222 0.253348 0.258929 0.265355 0.272080 0.278861 0.287971 0.292973 0.295561 0.301512 0.306584 0.311093 0.320420 0.337400 0.341256 0.342996 0.350747 0.357296 0.362773 0.365659 0.381284 0.390533 0.397575 0.400241 0.410040 0.413469 0.425613 0.435603 0.441601 0.442557 0.451368 0.461132 0.476004 0.479801 0.484939 0.490568 0.496502 0.506965 0.518011 0.523992 0.537180 0.559503 0.572412 0.583831 0.607751 0.621461 0.634195 0.649772 0.662126 0.671316 0.684536 0.712348 0.740494 0.755590 0.769967 0.800689 0.804269 0.828511 0.831631 0.851365 0.858055 0.873977 0.884025 0.902401 0.910972 0.912272 0.913740 0.930489 0.938473 0.960595 0.971037 0.983604 0.999458 1.003616 1.030795 1.041680 1.053644 1.060256 1.081106 1.101059 1.104359 1.116229 1.118157 1.124797 1.138648 1.143626 1.159533 1.171420 1.177428 1.190591 1.206134 1.214017 1.244323 1.275977 1.301976 1.311875 1.351614 1.362726 1.375227 1.412677 1.463505 1.496472 1.556891 1.661989 1.704136 1.727432 1.764502 22.359502 22.424370 22.476528 22.529187 22.542488 22.595695 22.605435 22.634185 22.645199 22.651603 22.662781 22.674372 22.682002 22.709121 41.437264 41.510182 41.517512 41.537029 41.552649</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="242">29.116143 29.115668 29.116868 29.117114 29.118944 15.957810 15.957257 15.958215 15.960953 15.955988 15.955985 15.958258 15.957798 15.958407 15.958531 15.956694 15.957296 15.956111 15.957372 2.511654 2.486372 2.858656 2.815554 2.520674 1.388996 1.394478 1.498284 1.502064 1.499157 1.486589 1.539907 1.558597 1.621075 1.470256 1.466031 1.438350 1.728934 1.295762 1.569783 1.174305 1.272134 1.178829 1.566356 1.862711 1.258135 1.784900 1.394379 1.280900 1.204363 1.309758 1.165908 1.562164 1.624733 1.884016 1.293182 1.129989 1.295896 1.325825 1.290684 1.273599 1.289546 1.628315 1.505859 1.166483 1.521322 1.333535 2.349343 1.517379 1.433331 1.311667 1.752531 2.147444 2.419479 2.417341 2.197925 2.274846 2.267046 1.548092 1.631488 1.575261 1.254872 1.172870 1.239261 1.177448 1.179137 1.346770 1.273578 1.278872 1.398343 1.322753 1.542917 1.508805 1.496133 1.300327 1.324255 1.464624 1.256032 1.340198 1.257641 1.334856 1.186928 1.218661 1.143592 1.256898 1.483847 1.472639 1.409441 1.178445 1.268895 1.374608 1.159076 1.365704 1.693104 1.425051 1.394970 1.471805 1.529687 1.502722 1.434169 1.509407 1.453317 1.630841 1.538236 1.489562 1.427067 1.619266 1.716260 1.580430 1.693899 1.332893 1.565990 1.689766 1.659551 1.712829 1.862164 1.999790 1.905500 2.126892 1.890199 1.866308 1.951883 1.756787 2.098889 2.210825 2.250552 2.385971 2.246216 1.998733 2.087089 2.231489 2.594260 3.162684 2.457933 2.442777 2.232514 1.990013 2.054521 2.155035 2.063989 1.906773 2.064348 2.133224 2.129569 2.568834 2.344103 2.130078 2.255294 2.286342 2.486460 2.634519 2.487408 2.694490 2.757918 2.691907 2.807708 2.735800 2.751224 2.785326 2.947399 3.161994 2.943062 2.918751 2.772956 2.982660 2.850574 2.788330 2.912961 2.981202 2.907240 2.981729 2.809542 2.882707 2.667065 2.749999 2.640661 2.730591 2.662940 2.830143 2.749458 2.757817 2.656578 2.659572 2.649535 2.797160 2.760695 2.776479 2.691352 2.743623 2.774336 2.730375 2.789964 2.830530 2.823724 2.997513 2.903162 2.882630 2.989144 3.000096 4.759076 5.039868 4.923262 5.089880 5.252791 57.406920 57.402972 57.415052 57.411354 57.410091 57.406332 57.401760 57.404401 57.387325 57.384681 57.372014 57.383310 57.388405 57.375269 105.855492 105.850113 105.848700 105.843367 105.841182</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.195337009371D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7625.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 04:06:57 2017</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="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.231868 -0.439734 -0.211526 -0.398322 -0.212395 -0.053190 -0.416312 -0.432182 -0.409176 -0.347612 -0.040864 -0.715858 -0.728823 -0.535700 -0.365040 0.241120 -0.372397 -0.484699 0.153962 0.210103 0.251746 0.202984 0.219441 0.210566 0.198301 0.210433 0.227144 0.223115 0.174848 0.236985 0.216690 0.213373 0.216804 0.203818 0.236875 0.235565 0.230225 0.204745 0.218096 0.221971 0.227634 0.341845 0.246524 0.242030 0.378755</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="242">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="242">1.13240 0.85928 0.94959 0.90086 1.04472 1.17785 1.19328 0.23708 0.37747 0.40078 1.13237 0.85947 0.94312 0.92692 1.11351 1.00264 1.31383 0.42307 0.23853 0.52224 1.13254 0.85916 0.97647 0.85590 1.24665 1.08210 1.04686 0.42592 0.38725 0.23264 1.13239 0.85934 0.95680 0.88839 1.14133 1.07542 1.22236 0.37889 0.29699 0.46212 1.13253 0.85916 0.97469 0.86001 1.13554 1.20422 1.03784 0.37136 0.38744 0.28126 1.17434 0.81408 0.72294 0.58368 0.86239 0.85972 0.89128 0.03529 0.01709 0.09292 1.17427 0.81419 0.71887 0.66976 0.90056 0.88654 0.87694 0.14659 0.07456 0.15421 1.17427 0.81417 0.72559 0.62343 0.91358 0.86958 0.88547 0.18399 0.09190 0.13340 1.17430 0.81425 0.72218 0.62733 0.86304 0.89178 0.89592 0.11316 0.12408 0.16095 1.17444 0.81407 0.74667 0.64643 0.75161 0.92493 0.89840 0.06313 0.16141 0.14164 1.17450 0.81408 0.74548 0.54516 0.79845 0.83234 0.89216 0.05222 0.05567 0.12189 1.17424 0.81436 0.72280 0.69770 0.90580 0.90018 0.90010 0.21024 0.19402 0.20229 1.17425 0.81430 0.72631 0.68582 0.92294 0.90545 0.88431 0.22221 0.22469 0.16106 1.17425 0.81416 0.72442 0.66916 0.87666 0.90236 0.90477 0.15663 0.15476 0.14354 1.17429 0.81426 0.72360 0.62939 0.91726 0.85966 0.88095 0.14663 0.06196 0.14671 1.17467 0.81395 0.80863 0.25527 0.83585 0.74225 0.84706 0.06306 0.13477 0.06407 1.17428 0.81426 0.72345 0.62911 0.91955 0.86316 0.88001 0.18222 0.07014 0.12079 1.17424 0.81421 0.72724 0.64289 0.94135 0.84981 0.89866 0.20207 0.07703 0.14547 1.17473 0.81391 0.81303 0.24788 0.75098 0.86843 0.78832 0.09974 0.12980 0.12383 0.51516 0.27934 0.51259 0.24288 0.51404 0.28750 0.51272 0.27495 0.51388 0.27949 0.51458 0.29335 0.51429 0.28921 0.51421 0.26676 0.51241 0.24644 0.51678 0.28035 0.50930 0.23293 0.51118 0.27881 0.51089 0.28386 0.50741 0.25270 0.51095 0.29139 0.50875 0.27126 0.50646 0.25828 0.50832 0.25639 0.51359 0.28706 0.51113 0.26863 0.51288 0.27571 0.51174 0.24396 0.49136 0.17385 0.50856 0.24323 0.50426 0.25215 0.47299 0.15063</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.273316 -0.475705 -0.245487 -0.414049 -0.244052 -0.053716 -0.416495 -0.415394 -0.386991 -0.322724 -0.031937 -0.721735 -0.721344 -0.520708 -0.354703 0.260421 -0.376952 -0.472946 0.189363 0.205496 0.244531 0.198455 0.212329 0.206635 0.192070 0.196499 0.219031 0.241155 0.202869 0.257767 0.210014 0.205247 0.239894 0.197660 0.219987 0.235266 0.235293 0.199349 0.220237 0.211411 0.244302 0.334799 0.248203 0.243590 0.376382</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.67136372e-01 -5.07033076e-01 1.02846359e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.2040 -1.2887 2.6141</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6541</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-110.7199 -110.9747 -121.6566</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.4436 -2.5327 7.7172</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.7305 3.4757 -7.2062 5.4436 -2.5327 7.7172</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-82.5911 -45.7137 -12.4401 -63.7080 21.0889 -16.8112 -14.0673 -1.8037 34.2619 -1.1347</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4557.8012 -3128.2395 -819.3472 247.2617 362.5655 144.0102 -2.9708 332.7327 -33.7962 -1228.5045 -939.0703 -790.6540 -21.6514 83.5507 -4.0000</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-924.0585167</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.947E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.429E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.7735008,2.5841061,-5.3576069,4.0471865,-1.8830197,5.7375171</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C14H26O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8671364 -0.5070331 1.0284636</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.81243358"
                        y3="2.11585249"
                        z3="0.24724145">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000038254 0.000077026 -0.000024806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000024206 0.000010820 -0.000010440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000008882 0.000015267 -0.000071720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000116204 0.000067914 -0.000066196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001676 0.000027885 0.000024620</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        id="a45"
                        x3="-4.48606732"
                        y3="-2.91575142"
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                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a45" order="S"/>
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                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.14679999999987</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H26O5/c1-3-12(9-8-11(2)15)10-19-14(18)7-5-4-6-13(16)17/h11-12,15-16H,3-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,17,15,18,14,8,7,10,11,6,19,16,2,4,5,3,1/CRV:13.3,14.3,17.1,18.1/rA:45OOO1OO1CCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s6;s2s8;s9;s11;;s14;s1s3s14;s15;s17;s4s5s18;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s2;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2104</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000154455</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H26O5)]</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">
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                        z3="-1.64988"/>
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                        x3="2.04373"
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                        x3="0.74292"
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                        id="a12"
                        x3="4.84462"
                        y3="-0.92094"
                        z3="0.40096"/>
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                        id="a13"
                        x3="0.13108"
                        y3="-3.41556"
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                        id="a14"
                        x3="-1.27972"
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                        id="a15"
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                        x3="-0.07978"
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                        x3="-2.3327"
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                        id="a18"
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                        x3="2.27351"
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                        y3="-0.77738"
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                        x3="4.68812"
                        y3="1.11785"
                        z3="-0.34993"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.91163"
                        y3="-0.09528"
                        z3="-1.38307"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.7109"
                        y3="2.55002"
                        z3="-0.57607"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.75243"
                        y3="1.34936"
                        z3="-1.49548"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.03828"
                        y3="-2.70931"
                        z3="0.24302"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.3138"
                        y3="-1.88742"
                        z3="0.33999"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.84519"
                        y3="-1.05611"
                        z3="-0.04967"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.98689"
                        y3="-0.67635"
                        z3="1.47105"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.73651"
                        y3="-2.8234"
                        z3="-2.14254"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.23164"
                        y3="-4.44184"
                        z3="-1.59626"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.87727"
                        y3="-3.46806"
                        z3="-2.61545"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.97182"
                        y3="4.18944"
                        z3="0.99351"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.0611"
                        y3="3.66735"
                        z3="-0.31075"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.64162"
                        y3="2.63726"
                        z3="1.92846"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.02038"
                        y3="1.90128"
                        z3="2.01932"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.09871"
                        y3="1.27098"
                        z3="-0.18761"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.50294"
                        y3="0.50853"
                        z3="-0.01404"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.57691"
                        y3="-4.51619"
                        z3="0.10579"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.85296"
                        y3="0.2751"
                        z3="1.99737"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.20472"
                        y3="-0.29839"
                        z3="2.32301"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.48607"
                        y3="-2.91575"
                        z3="0.92508"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a45" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
               </bondArray>
               <formula concise="C 14 H 26 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.14679999999987</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/C14H26O5/c1-3-12(9-8-11(2)15)10-19-14(18)7-5-4-6-13(16)17/h11-12,15-16H,3-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,17,15,18,14,8,7,10,11,6,19,16,2,4,5,3,1/CRV:13.3,14.3,17.1,18.1/rA:45OOO1OO1CCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s6;s2s8;s9;s11;;s14;s1s3s14;s15;s17;s4s5s18;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s2;s18;s18;s4;/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-11512.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=000154455-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000154455</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">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 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">0.000477 0.000103 0.092072 0.025592</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.516816e-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">1548.6386128336</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">560</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.812434"
                                 y3="2.115852"
                                 z3="0.247241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.884757"
                                 y3="-3.585203"
                                 z3="-0.033796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.119756"
                                 y3="3.27664"
                                 z3="-1.649884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.347687"
                                 y3="-2.038277"
                                 z3="1.376747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.562026"
                                 y3="-1.935819"
                                 z3="-0.098305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.698543"
                                 y3="0.546032"
                                 z3="0.332464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.76282"
                                 y3="-0.681197"
                                 z3="0.507595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.32585"
                                 y3="-1.379083"
                                 z3="-0.802255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.067151"
                                 y3="0.198482"
                                 z3="-0.324958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.043735"
                                 y3="1.672932"
                                 z3="-0.479656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.742915"
                                 y3="-2.77769"
                                 z3="-0.54451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.844615"
                                 y3="-0.920936"
                                 z3="0.400963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.131079"
                                 y3="-3.415562"
                                 z3="-1.801624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.279721"
                                 y3="3.314986"
                                 z3="0.385592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.82082"
                                 y3="2.207163"
                                 z3="1.319747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.079775"
                                 y3="2.916757"
                                 z3="-0.466166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.332702"
                                 y3="0.968138"
                                 z3="0.553381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.931347"
                                 y3="-0.08732"
                                 z3="1.510672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.221246"
                                 y3="-1.408213"
                                 z3="0.826567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.909024"
                                 y3="0.945069"
                                 z3="1.347718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.273511"
                                 y3="-1.428989"
                                 z3="1.140559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.860017"
                                 y3="-0.35671"
                                 z3="1.062381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.187937"
                                 y3="-1.502928"
                                 z3="-1.486262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.563287"
                                 y3="-0.77738"
                                 z3="-1.333653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.688117"
                                 y3="1.117848"
                                 z3="-0.349925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.911632"
                                 y3="-0.095283"
                                 z3="-1.383067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.710897"
                                 y3="2.550021"
                                 z3="-0.576068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.752427"
                                 y3="1.349362"
                                 z3="-1.495475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.038275"
                                 y3="-2.709312"
                                 z3="0.243022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.313803"
                                 y3="-1.887422"
                                 z3="0.339985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.845188"
                                 y3="-1.056107"
                                 z3="-0.049669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.986888"
                                 y3="-0.676346"
                                 z3="1.471047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.73651"
                                 y3="-2.823397"
                                 z3="-2.142542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.231638"
                                 y3="-4.441841"
                                 z3="-1.596259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.877266"
                                 y3="-3.468057"
                                 z3="-2.615451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.971816"
                                 y3="4.189435"
                                 z3="0.993506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.061101"
                                 y3="3.667351"
                                 z3="-0.310746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.641617"
                                 y3="2.637261"
                                 z3="1.928459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.020377"
                                 y3="1.901277"
                                 z3="2.01932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.098711"
                                 y3="1.270979"
                                 z3="-0.187606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.50294"
                                 y3="0.508527"
                                 z3="-0.014037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.576913"
                                 y3="-4.516194"
                                 z3="0.105789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.852964"
                                 y3="0.2751"
                                 z3="1.997371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.204721"
                                 y3="-0.298393"
                                 z3="2.323012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.486067"
                                 y3="-2.915751"
                                 z3="0.925078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a45" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 26 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.14679999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H26O5/c1-3-12(9-8-11(2)15)10-19-14(18)7-5-4-6-13(16)17/h11-12,15-16H,3-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,17,15,18,14,8,7,10,11,6,19,16,2,4,5,3,1/CRV:13.3,14.3,17.1,18.1/rA:45OOO1OO1CCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s6;s2s8;s9;s11;;s14;s1s3s14;s15;s17;s4s5s18;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s2;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.591221 4.510747 5.037588 6.754841 7.756469 6.559876 6.302715 7.343682 7.342472 2.508051 3.103439 1.782792 0.000000 4.024917 6.959965 4.064414 3.867598 3.252623 5.865507 5.284769 5.193974 7.246978 5.166392 5.592601 8.261194 5.916102 2.795576 2.186678 3.449660 1.107946 2.181086 2.867339 6.209373 6.157485 4.459077 6.109805 4.349647 7.790025 7.241596 5.961409 5.024958 5.039288 8.074603 9.242710 8.480573 5.115240 6.545283 6.645396 3.799486 2.614268 2.559959 3.096332 0.000000 2.830674 5.313709 3.601609 4.063628 2.665256 4.215914 3.514645 3.490904 5.587371 3.761854 4.015531 6.519743 4.611286 2.843544 2.182978 2.833618 1.105310 2.172583 2.707967 4.637928 4.398709 2.736947 4.453759 2.768436 6.230030 5.617510 4.715930 3.674109 3.544829 6.300826 7.512944 6.762194 4.027365 5.350306 5.314692 3.853092 3.221451 3.098610 2.511406 1.777061 0.000000 6.677460 0.990452 8.119973 6.546472 4.881681 5.189949 3.860468 3.275522 5.349299 6.234256 2.034905 4.867328 2.634398 8.340625 7.630322 7.636787 6.750061 6.474027 5.762065 5.756935 3.329690 4.327853 3.462333 4.132573 6.452108 5.216518 7.189036 6.082730 2.427445 3.802086 5.496775 5.313783 3.643141 2.484623 2.998874 9.114386 8.965437 8.502355 7.182719 7.445731 5.894716 0.000000 5.311992 7.207567 6.172051 2.445739 3.308556 6.765173 5.888206 6.115091 8.253927 6.546805 6.074767 8.923391 6.627665 4.296547 2.884727 5.223440 2.208304 1.103450 2.145552 6.826082 6.416521 4.846192 7.196497 5.630871 8.897757 8.476644 7.408247 6.691369 5.151340 8.609269 10.000832 8.906472 6.037537 6.948216 7.593710 4.962940 4.477225 2.655544 3.266264 2.516902 3.102074 7.484527 0.000000 4.386414 5.751651 5.828204 2.918033 2.944759 5.358856 4.379915 4.837367 6.826054 5.458063 4.801891 7.333142 5.673211 4.203062 2.726120 4.757321 2.179925 1.110150 2.122350 5.352362 4.767704 3.314394 5.937754 4.611127 7.527386 7.154443 6.378199 5.740641 3.851283 6.996325 8.426433 7.251754 5.335959 6.035056 6.628260 4.840273 4.762818 2.994097 2.516634 3.092790 2.570100 6.083312 1.775286 0.000000 7.338297 6.477268 8.135708 0.996551 2.389459 7.997109 6.649520 6.254871 9.187958 8.103555 5.433323 9.555920 5.385420 7.028071 5.788225 7.441043 4.456426 3.280259 1.970317 8.352959 6.924506 5.928588 7.235534 5.930470 10.102535 9.154448 9.161026 7.935305 4.504517 8.879049 10.542449 9.749353 4.845410 5.175544 6.450250 7.927062 7.123549 5.936726 6.034247 4.548794 4.637528 6.323953 3.425224 3.742903 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H26O5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.482773"
                                 y3="2.29129"
                                 z3="-0.207156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.985111"
                                 y3="-3.317717"
                                 z3="-0.320756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.033845"
                                 y3="3.347197"
                                 z3="1.820117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.488005"
                                 y3="-2.210628"
                                 z3="-0.635559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.494464"
                                 y3="-2.011445"
                                 z3="0.531052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.434417"
                                 y3="0.871269"
                                 z3="-0.658411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.571278"
                                 y3="-0.418277"
                                 z3="-0.724751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.407384"
                                 y3="-1.180667"
                                 z3="0.61151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.91399"
                                 y3="0.611386"
                                 z3="-0.246819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.845488"
                                 y3="1.924173"
                                 z3="0.291733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.889654"
                                 y3="-2.612247"
                                 z3="0.399658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.637319"
                                 y3="-0.427004"
                                 z3="-1.13172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.540794"
                                 y3="-3.326679"
                                 z3="1.714741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.6825"
                                 y3="3.331983"
                                 z3="0.043296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.291517"
                                 y3="2.210822"
                                 z3="-0.831235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.333099"
                                 y3="3.003831"
                                 z3="0.672089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.581022"
                                 y3="0.91734"
                                 z3="-0.039015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.254159"
                                 y3="-0.155378"
                                 z3="-0.924981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.333164"
                                 y3="-1.511569"
                                 z3="-0.253188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.44531"
                                 y3="1.311064"
                                 z3="-1.678575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.021439"
                                 y3="-1.108788"
                                 z3="-1.460409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.568527"
                                 y3="-0.148807"
                                 z3="-1.112061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.377365"
                                 y3="-1.256538"
                                 z3="1.14045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.70292"
                                 y3="-0.652208"
                                 z3="1.282624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.464298"
                                 y3="1.574119"
                                 z3="-0.288788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.956853"
                                 y3="0.27958"
                                 z3="0.810606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.456041"
                                 y3="2.846419"
                                 z3="0.311059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.749872"
                                 y3="1.55348"
                                 z3="1.328502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.013988"
                                 y3="-2.582887"
                                 z3="-0.246645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.193238"
                                 y3="-1.432102"
                                 z3="-1.021518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.705686"
                                 y3="-0.497691"
                                 z3="-0.855889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.582902"
                                 y3="-0.14491"
                                 z3="-2.200648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.297848"
                                 y3="-2.810767"
                                 z3="2.21485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.222175"
                                 y3="-4.371819"
                                 z3="1.532666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.413241"
                                 y3="-3.34353"
                                 z3="2.393282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.541769"
                                 y3="4.242557"
                                 z3="-0.573208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.36063"
                                 y3="3.606234"
                                 z3="0.870658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.229956"
                                 y3="2.593153"
                                 z3="-1.281099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.59844"
                                 y3="1.984426"
                                 z3="-1.66314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.233156"
                                 y3="1.142239"
                                 z3="0.827984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.638525"
                                 y3="0.50733"
                                 z3="0.36756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.724658"
                                 y3="-4.265417"
                                 z3="-0.443334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.266813"
                                 y3="0.148729"
                                 z3="-1.240661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.659034"
                                 y3="-0.289945"
                                 z3="-1.852424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.487632"
                                 y3="-3.107381"
                                 z3="-0.200877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a45" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 26 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.14679999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H26O5/c1-3-12(9-8-11(2)15)10-19-14(18)7-5-4-6-13(16)17/h11-12,15-16H,3-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,17,15,18,14,8,7,10,11,6,19,16,2,4,5,3,1/CRV:13.3,14.3,17.1,18.1/rA:45OOO1OO1CCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s6;s2s8;s9;s11;;s14;s1s3s14;s15;s17;s4s5s18;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s2;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3251055 0.2564031 0.1621369</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= 13861 NPrTT= 69112 LenC2= 12320 LenP2D= 38421.</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= 242 RedAO= T EigKep= 2.27D-03 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 237 237 237 237 237 MxSgAt= 45 MxSgA2= 45.</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">-923.514052776964</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.691103803581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.177051026617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.804084485191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112980681610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-922.793213944147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.010870541044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-923.968470709799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.175256765652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.039776804065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071306094266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.057214022448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017437218383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.058192664553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000978642105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.058208752501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016087948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.058243422207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034669706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.058539392383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000295970176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.058539893711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000501329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.058539896681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.058540054398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000157717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.058540062978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.058540065577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.058540065637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-924.058540065678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-924.058540066</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">9.195336280271e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.256799338363e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.864568557436e+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=439655366.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      198128 IEndB=      198128 NGot=  2818572288 MDV=  2386091255</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2386091255 LenY=  2386032250</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=  29403 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=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 2818571592 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=439470273.</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= 29403 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 1.67D+02 4.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 5.26D+01 2.97D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 1.12D-01 3.96D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 3.17D-05 5.54D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 2.27D-09 3.84D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 1.39D-13 4.28D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 604 with 138 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 167.99 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">185.811 1.125 177.466 -1.569 0.747 140.692</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">277.050 6.537 253.003 -15.479 8.146 266.020</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">PT3070S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 04:13:39 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-18.82048 -18.79957 -18.77707 -18.75427 -18.74517 -10.04803 -10.02314 -9.94384 -9.93622 -9.92486 -9.91530 -9.90720 -9.90641 -9.89944 -9.88869 -9.87962 -9.87635 -9.87522 -9.87176 -1.02600 -1.00058 -0.94525 -0.92301 -0.90913 -0.74933 -0.73749 -0.70806 -0.69361 -0.65875 -0.64290 -0.62829 -0.58547 -0.56633 -0.55398 -0.53312 -0.51667 -0.49723 -0.48226 -0.45589 -0.44914 -0.44313 -0.43466 -0.42237 -0.42141 -0.41616 -0.40184 -0.39435 -0.39222 -0.37764 -0.37117 -0.36914 -0.36631 -0.35060 -0.34607 -0.34499 -0.34202 -0.32975 -0.32605 -0.31965 -0.31426 -0.30320 -0.30248 -0.29980 -0.29762 -0.29430 -0.29053 -0.28597 -0.27443 -0.26895 -0.26293 -0.25602 -0.25005 -0.24359 -0.21976 -0.20488</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="167">-0.06156 -0.04164 0.02902 0.04348 0.05468 0.07045 0.07879 0.08971 0.09809 0.10114 0.10985 0.11454 0.12227 0.12458 0.13111 0.13245 0.13429 0.14344 0.14919 0.15181 0.15578 0.15998 0.16300 0.16761 0.16928 0.17080 0.17297 0.17722 0.18459 0.18818 0.19085 0.19287 0.19725 0.20025 0.20301 0.20699 0.21509 0.21833 0.22767 0.23696 0.23929 0.24622 0.25334 0.25893 0.26536 0.27209 0.27887 0.28798 0.29297 0.29556 0.30150 0.30658 0.31111 0.32043 0.33741 0.34123 0.34299 0.35074 0.35732 0.36274 0.36565 0.38127 0.39049 0.39757 0.40022 0.41004 0.41345 0.42560 0.43562 0.44159 0.44254 0.45136 0.46113 0.47600 0.47978 0.48495 0.49058 0.49649 0.50693 0.51801 0.52399 0.53714 0.55951 0.57241 0.58377 0.60775 0.62149 0.63418 0.64979 0.66213 0.67134 0.68455 0.71233 0.74050 0.75559 0.76994 0.80067 0.80428 0.82851 0.83164 0.85136 0.85805 0.87398 0.88402 0.90239 0.91099 0.91226 0.91375 0.93050 0.93847 0.96059 0.97102 0.98359 0.99947 1.00363 1.03079 1.04169 1.05364 1.06027 1.08111 1.10105 1.10436 1.11622 1.11816 1.12479 1.13864 1.14363 1.15953 1.17142 1.17742 1.19059 1.20613 1.21401 1.24432 1.27597 1.30197 1.31187 1.35161 1.36272 1.37524 1.41268 1.46350 1.49646 1.55690 1.66198 1.70414 1.72745 1.76451 22.35951 22.42438 22.47652 22.52917 22.54249 22.59569 22.60544 22.63417 22.64519 22.65160 22.66278 22.67436 22.68199 22.70910 41.43728 41.51019 41.51752 41.53705 41.55265</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">O 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">-0.273312 -0.475674 -0.245514 -0.414044 -0.244083 -0.053780 -0.416267 -0.415814 -0.387056 -0.322803 -0.031843 -0.721786 -0.721370 -0.520729 -0.354743 0.260513 -0.377072 -0.472784 0.189375 0.205471 0.244533 0.198429 0.212445 0.206701 0.192074 0.196545 0.219059 0.241203 0.202804 0.257787 0.210036 0.205279 0.239904 0.197671 0.220012 0.235261 0.235301 0.199355 0.220249 0.211409 0.244381 0.334787 0.248172 0.243544 0.376373</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O 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="19">-0.273312 -0.140888 -0.245514 -0.037671 -0.244083 0.151691 0.026696 0.003332 0.001563 0.137460 0.170961 -0.048683 -0.063783 -0.050168 0.064862 0.260513 0.078718 0.018932 0.189375</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">9.87393847e-01 -5.44389973e-01 -8.91550281e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.85810679e+02 1.12549541e+00 1.77466223e+02 -1.56894584e+00 7.47352636e-01 1.40692287e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
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                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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               <property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        x3="1.884757"
                        y3="-3.585203"
                        z3="-0.033796"/>
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                        x3="0.119756"
                        y3="3.27664"
                        z3="-1.649884"/>
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                        x3="-4.347687"
                        y3="-2.038277"
                        z3="1.376747"/>
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                        x3="-2.562026"
                        y3="-1.935819"
                        z3="-0.098305"/>
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                        y3="0.546032"
                        z3="0.332464"/>
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                        y3="-0.681197"
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                        z3="-0.802255"/>
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                        x3="4.067151"
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                        z3="-0.324958"/>
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                        y3="-0.920936"
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                        y3="-3.415562"
                        z3="-1.801624"/>
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                        z3="0.385592"/>
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                        z3="-0.466166"/>
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                        z3="-0.349925"/>
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                        y3="-0.095283"
                        z3="-1.383067"/>
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                        z3="-1.495475"/>
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                        x3="-0.038275"
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                        id="a30"
                        x3="4.313803"
                        y3="-1.887422"
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                        id="a31"
                        x3="5.845188"
                        y3="-1.056107"
                        z3="-0.049669"/>
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                        id="a32"
                        x3="4.986888"
                        y3="-0.676346"
                        z3="1.471047"/>
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                        id="a33"
                        x3="-0.73651"
                        y3="-2.823397"
                        z3="-2.142542"/>
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                        id="a34"
                        x3="-0.231638"
                        y3="-4.441841"
                        z3="-1.596259"/>
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                        id="a35"
                        x3="0.877266"
                        y3="-3.468057"
                        z3="-2.615451"/>
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                        id="a36"
                        x3="-0.971816"
                        y3="4.189435"
                        z3="0.993506"/>
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                        id="a37"
                        x3="-2.061101"
                        y3="3.667351"
                        z3="-0.310746"/>
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                        id="a38"
                        x3="-2.641617"
                        y3="2.637261"
                        z3="1.928459"/>
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                        id="a39"
                        x3="-1.020377"
                        y3="1.901277"
                        z3="2.01932"/>
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                        id="a40"
                        x3="-3.098711"
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                        z3="-0.187606"/>
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                        id="a41"
                        x3="-1.50294"
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                        z3="-0.014037"/>
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                        x3="1.576913"
                        y3="-4.516194"
                        z3="0.105789"/>
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                        id="a43"
                        x3="-3.852964"
                        y3="0.2751"
                        z3="1.997371"/>
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                        id="a44"
                        x3="-2.204721"
                        y3="-0.298393"
                        z3="2.323012"/>
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                        id="a45"
                        x3="-4.486067"
                        y3="-2.915751"
                        z3="0.925078"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a45" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.14679999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H26O5/c1-3-12(9-8-11(2)15)10-19-14(18)7-5-4-6-13(16)17/h11-12,15-16H,3-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,9,17,15,18,14,8,7,10,11,6,19,16,2,4,5,3,1/CRV:13.3,14.3,17.1,18.1/rA:45OOO1OO1CCCCCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s6;s2s8;s9;s11;;s14;s1s3s14;s15;s17;s4s5s18;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s2;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
