<?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-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000281981</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.98371"
                        y3="1.59323"
                        z3="0.23188"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.90805"
                        y3="1.52466"
                        z3="1.55759"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.11714"
                        y3="1.25063"
                        z3="0.81795"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.22665"
                        y3="-0.67085"
                        z3="-0.10462"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.88659"
                        y3="0.82732"
                        z3="-0.38218"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.66674"
                        y3="-1.62585"
                        z3="-1.16068"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.87445"
                        y3="-1.66187"
                        z3="-1.20043"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.72375"
                        y3="-0.64431"
                        z3="0.06302"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.41687"
                        y3="1.17493"
                        z3="0.2469"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.49475"
                        y3="1.53972"
                        z3="-0.46091"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.54534"
                        y3="-1.84362"
                        z3="0.13844"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.88319"
                        y3="1.36877"
                        z3="0.12777"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.09288"
                        y3="0.76916"
                        z3="0.41874"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.37112"
                        y3="-0.07412"
                        z3="-0.14671"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.59626"
                        y3="-1.13228"
                        z3="0.57889"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.60393"
                        y3="-1.63368"
                        z3="-0.03452"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.47591"
                        y3="2.01083"
                        z3="-1.87776"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.97894"
                        y3="-2.93788"
                        z3="0.99852"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.78919"
                        y3="-0.9656"
                        z3="0.89237"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.9443"
                        y3="1.08771"
                        z3="-1.46296"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.05289"
                        y3="-2.64617"
                        z3="-0.96069"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.0483"
                        y3="-1.35437"
                        z3="-2.16441"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.19185"
                        y3="-2.49224"
                        z3="-1.86721"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.24308"
                        y3="-0.73647"
                        z3="-1.6880"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.4957"
                        y3="0.9619"
                        z3="1.31804"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.6036"
                        y3="2.11097"
                        z3="-0.28823"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.36761"
                        y3="-0.25276"
                        z3="-1.24033"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.43537"
                        y3="-0.14008"
                        z3="0.1707"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.9825"
                        y3="-1.30743"
                        z3="1.58826"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.33553"
                        y3="-2.6517"
                        z3="-0.28467"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.66765"
                        y3="-1.48981"
                        z3="0.13391"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.19249"
                        y3="1.4733"
                        z3="-2.51213"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.4844"
                        y3="1.90889"
                        z3="-2.34534"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.73284"
                        y3="3.0808"
                        z3="-1.92728"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.02136"
                        y3="-2.63185"
                        z3="1.44525"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.79693"
                        y3="-3.85169"
                        z3="0.41925"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.64507"
                        y3="-3.21073"
                        z3="1.82756"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.44936"
                        y3="2.34816"
                        z3="1.81933"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
               </bondArray>
               <formula concise="C15H20O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1586999999999</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/C15H20O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,12-14,16H,3-4,6-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,7,15,6,14,9,11,10,8,4,12,5,13,2,3,1/CRV:3.3,5.3,8.3,9.3,10.3,11.3,15.3,17.1/rA:38OOO1CCCCC3C3C3C3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s4;s5;s9;s7;s2s10;s1s3s8;s12;s11s14;s8;s10;s11;s4;s5;s6;s6;s7;s7;s9;s12;s14;s14;s15;s16;s16;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12775.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=000281981.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000281981</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="38">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 14 14 14 15 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">5 13 12 38 13 5 6 8 19 9 20 7 21 22 11 23 24 13 16 10 25 12 17 15 18 14 26 15 27 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4722 1.3944 1.4385 0.9783 1.2001 1.5612 1.53 1.5067 1.1279 1.4885 1.1132 1.5421 1.1091 1.1076 1.5085 1.1112 1.109 1.5036 1.3278 1.3401 1.095 1.5177 1.4932 1.3433 1.5027 1.5477 1.1149 1.4989 1.1081 1.1125 1.0948 1.0821 1.0865 1.0977 1.101 1.1015 1.1001 1.0971 1.0979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">5 12 5 5 5 6 6 8 1 1 1 4 4 9 4 4 4 7 7 21 6 6 6 11 11 23 4 4 13 5 5 10 9 9 12 7 7 15 2 2 2 10 10 14 1 1 3 12 12 12 15 15 27 11 11 14 8 8 30 10 10 10 32 32 33 11 11 11 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">13 38 6 8 19 8 19 19 4 9 20 9 20 20 7 21 22 21 22 22 11 23 24 23 24 24 13 16 16 10 25 25 12 17 17 15 18 18 10 14 26 14 26 26 3 8 8 15 27 28 27 28 28 14 29 29 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">109.9518 110.4293 113.3642 102.6685 108.8715 116.8354 107.7627 106.9557 105.2347 110.7823 104.16 109.8597 112.693 113.6467 113.4602 108.8043 110.2711 109.3359 109.0658 105.602 115.1126 108.5645 108.9064 108.3907 110.053 105.3541 106.6684 129.5949 123.7181 123.0037 115.5335 120.7799 120.0188 125.2315 114.5258 125.1097 115.347 119.5277 112.9005 105.7748 106.7127 108.9428 111.8039 110.5335 119.1023 109.1834 131.7115 114.163 108.9245 107.8338 111.2428 108.3341 105.9644 128.284 119.5752 112.1404 123.6109 122.6093 113.7796 112.6825 112.652 110.2538 107.2853 107.3036 106.3148 110.9751 111.522 112.6111 107.5597 106.8947 106.9981</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">13 13 13 5 5 38 38 38 6 6 6 8 8 8 19 19 19 5 5 5 8 8 8 19 19 19 5 5 6 6 19 19 1 1 4 4 20 20 4 4 4 21 21 21 22 22 22 6 6 23 23 24 24 4 4 16 16 4 4 13 13 5 5 25 25 9 9 9 17 17 17 9 9 9 12 12 12 7 7 18 18 7 7 7 15 15 15 2 2 2 10 10 10 26 26 26 12 12 27 27 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">5 5 5 13 13 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 16 16 16 16 10 10 10 10 12 12 12 12 12 12 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">4 9 20 3 8 10 14 26 1 9 20 1 9 20 1 9 20 7 21 22 7 21 22 7 21 22 13 16 13 16 13 16 10 25 10 25 10 25 11 23 24 11 23 24 11 23 24 15 18 15 18 15 18 1 3 1 3 30 31 30 31 12 17 12 17 2 14 26 2 14 26 32 33 34 32 33 34 14 29 14 29 35 36 37 35 36 37 15 27 28 15 27 28 15 27 28 11 29 11 29 11 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">19.6892 138.3716 -99.0671 174.4967 -6.0491 49.9209 168.9679 -73.2974 -151.8757 88.8253 -39.002 -24.9251 -144.2241 87.9486 88.199 -31.1 -158.9273 -64.8616 173.1957 57.8144 176.0418 54.0991 -61.2822 55.6934 -66.2494 178.3693 21.5171 -160.0308 146.2148 -35.3331 -93.0095 85.4426 128.1956 -61.2245 -115.9611 54.6189 11.3356 -178.0845 -49.1201 -170.7862 74.9918 72.5261 -49.1399 -163.3619 -172.4593 65.8746 -48.3474 134.2594 -47.1865 -103.9805 74.5735 10.7532 -170.6928 -10.6686 168.6926 170.7654 -9.8734 1.3894 -178.477 179.6065 -0.2598 156.5592 -17.6969 -13.5425 172.2014 32.0219 -85.1717 152.3681 -153.1336 89.6729 -32.7873 129.0277 7.4687 -111.1154 -45.5065 -167.0655 74.3504 3.1944 -177.0573 -175.3038 4.4445 75.3468 -44.5545 -164.8633 -106.0125 134.0861 13.7773 -54.7287 -179.732 65.7024 66.904 -58.0994 -172.6649 -169.8736 65.123 -49.4425 -94.131 86.1053 29.6336 -150.1301 145.7176 -34.0461</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">222</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 11026 NPrTT= 55716 LenC2= 10254 LenP2D= 33926.</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= 220 RedAO= T EigKep= 1.08D-03 NBF= 220</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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 12 out of a maximum of 222</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="108">0.00104 0.00264 0.00388 0.00650 0.00672 0.00870 0.00978 0.01176 0.01327 0.01424 0.01449 0.01587 0.01725 0.01810 0.02146 0.02977 0.03048 0.03164 0.03170 0.03465 0.03897 0.04114 0.04407 0.04694 0.04741 0.05259 0.05420 0.05532 0.05864 0.06366 0.06774 0.06950 0.06954 0.07031 0.07202 0.07353 0.07491 0.08119 0.08268 0.08991 0.09643 0.09773 0.10267 0.12613 0.13581 0.14303 0.14391 0.15718 0.15931 0.15997 0.16000 0.16004 0.16008 0.16043 0.16075 0.16116 0.16220 0.16510 0.17562 0.18894 0.20309 0.21351 0.23030 0.23590 0.23801 0.24870 0.25096 0.25354 0.25614 0.26449 0.27814 0.28271 0.29162 0.30044 0.30135 0.30829 0.31067 0.31368 0.32095 0.32097 0.32305 0.32375 0.32406 0.32532 0.32717 0.32770 0.32801 0.32907 0.33198 0.33277 0.33554 0.33664 0.33798 0.33943 0.33982 0.34118 0.34260 0.34425 0.35218 0.35331 0.36065 0.40179 0.44494 0.51714 0.55024 0.59170 0.59955 1.00156</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.10309164D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00088222 0.00000055</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000047 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="212">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="212">2.86689 2.67942 2.77637 1.87337 2.35110 2.96061 2.91910 2.87244 2.09969 2.81764 2.08895 2.95588 2.09360 2.09460 2.88795 2.10101 2.08378 2.84521 2.56074 2.57387 2.07459 2.88189 2.86389 2.58527 2.87688 2.96206 2.10448 2.87173 2.09115 2.09018 2.07607 2.06994 2.07135 2.09634 2.08172 2.09222 2.09344 2.09534 2.08494 1.90206 1.89502 2.02754 1.77701 1.84855 2.02883 1.89111 1.87757 1.81778 1.94843 1.84849 1.94181 1.92629 1.97279 2.03211 1.87810 1.90702 1.89385 1.89246 1.85216 2.01514 1.85246 1.90947 1.89769 1.92419 1.85712 1.88160 2.27483 2.12673 2.19293 2.01445 2.05564 2.06574 2.20342 2.00500 2.17349 2.01715 2.09133 1.99180 1.85106 1.91726 1.90333 1.91403 1.88249 2.13431 1.89089 2.25793 2.01022 1.87937 1.86650 1.94647 1.89056 1.86381 2.24901 2.04247 1.99159 2.13674 2.09003 2.05642 1.95300 1.97351 1.91823 1.88211 1.85596 1.87567 1.96276 1.93364 1.94267 1.85689 1.87933 1.88451 0.42938 2.52640 -1.60271 2.99287 -0.15895 0.95876 3.05440 -1.19883 -2.73491 1.44680 -0.75785 -0.51290 -2.61438 1.46416 1.44819 -0.65328 -2.85794 -1.06237 3.09177 1.08807 3.13032 1.00127 -1.00243 1.01468 -1.11436 -3.11806 0.43276 -2.71525 2.65393 -0.49408 -1.50643 1.62874 2.23784 -1.12409 -2.02280 0.89845 0.15597 3.07722 -0.90710 -3.01074 1.27520 1.21365 -0.89000 -2.88724 -3.06506 1.11448 -0.88277 2.29840 -0.89657 -1.90592 1.18229 0.12373 -3.07124 -0.18693 2.94348 2.96042 -0.19235 0.01336 -3.12971 -3.13543 0.00468 2.74750 -0.24219 -0.16908 3.12442 0.56450 -1.50158 2.72383 -2.71202 1.50509 -0.55270 1.97474 -0.15474 -2.25061 -1.01954 3.13416 1.03830 0.03756 -3.12076 -3.04853 0.07633 1.09281 -0.98271 -3.07985 -2.09947 2.10820 0.01106 -0.91638 -3.10021 1.18531 1.23597 -0.94787 -2.94553 -2.96967 1.12968 -0.86798 -1.63936 1.51856 0.50919 -2.61607 2.55536 -0.56990</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="212">0.00018 0.00005 0.00006 -0.00006 -0.00009 -0.00010 -0.00009 0.00003 0.00004 -0.00014 0.00002 -0.00002 0.00004 0.00001 -0.00005 0.00000 0.00006 0.00004 0.00000 0.00010 -0.00003 -0.00001 -0.00006 -0.00004 0.00003 0.00000 0.00000 -0.00007 0.00001 0.00001 -0.00002 -0.00005 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00005 -0.00001 -0.00002 0.00008 0.00003 -0.00004 -0.00004 -0.00001 0.00015 -0.00013 -0.00012 0.00011 -0.00004 0.00017 -0.00021 0.00006 0.00010 0.00009 -0.00008 0.00000 -0.00006 -0.00006 0.00005 0.00008 -0.00008 -0.00007 0.00008 -0.00006 -0.00004 0.00004 0.00000 0.00013 0.00012 -0.00018 -0.00008 0.00018 -0.00010 0.00007 -0.00005 -0.00001 0.00000 -0.00009 0.00001 -0.00005 0.00006 0.00007 0.00000 -0.00007 0.00007 -0.00013 -0.00007 0.00002 0.00007 0.00013 -0.00002 -0.00001 0.00006 -0.00005 -0.00007 -0.00007 0.00014 -0.00007 0.00008 0.00011 0.00000 -0.00003 -0.00011 -0.00006 0.00017 0.00003 0.00004 -0.00017 -0.00002 0.00032 0.00051 0.00063 0.00005 -0.00002 0.00020 0.00007 0.00010 -0.00044 -0.00059 -0.00064 -0.00046 -0.00061 -0.00066 -0.00063 -0.00078 -0.00083 0.00091 0.00077 0.00084 0.00095 0.00081 0.00087 0.00100 0.00086 0.00092 0.00049 0.00102 0.00049 0.00102 0.00059 0.00112 -0.00064 -0.00031 -0.00061 -0.00028 -0.00071 -0.00038 -0.00049 -0.00048 -0.00040 -0.00029 -0.00029 -0.00021 -0.00040 -0.00039 -0.00032 0.00051 0.00071 0.00059 0.00078 0.00051 0.00071 -0.00028 -0.00037 -0.00076 -0.00084 -0.00056 -0.00033 0.00003 0.00026 0.00024 0.00029 -0.00013 -0.00008 0.00000 0.00015 0.00007 -0.00002 0.00013 0.00005 0.00044 0.00042 0.00043 0.00049 0.00047 0.00047 -0.00042 0.00001 -0.00063 -0.00019 0.00166 0.00153 0.00142 0.00185 0.00172 0.00161 0.00041 0.00047 0.00051 0.00033 0.00039 0.00043 0.00041 0.00047 0.00051 0.00020 -0.00023 0.00006 -0.00036 0.00016 -0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="212">2.86707 2.67947 2.77643 1.87331 2.35101 2.96050 2.91901 2.87247 2.09973 2.81750 2.08898 2.95586 2.09364 2.09461 2.88790 2.10101 2.08384 2.84525 2.56074 2.57397 2.07456 2.88188 2.86383 2.58523 2.87692 2.96206 2.10448 2.87165 2.09116 2.09019 2.07605 2.06989 2.07133 2.09633 2.08169 2.09222 2.09345 2.09529 2.08493 1.90204 1.89509 2.02757 1.77697 1.84851 2.02882 1.89127 1.87745 1.81766 1.94854 1.84845 1.94199 1.92607 1.97286 2.03221 1.87820 1.90694 1.89384 1.89241 1.85210 2.01519 1.85253 1.90939 1.89762 1.92427 1.85705 1.88156 2.27487 2.12674 2.19306 2.01456 2.05546 2.06566 2.20360 2.00490 2.17355 2.01710 2.09132 1.99180 1.85097 1.91728 1.90328 1.91410 1.88255 2.13431 1.89082 2.25800 2.01009 1.87930 1.86653 1.94654 1.89069 1.86379 2.24901 2.04254 1.99154 2.13667 2.08996 2.05656 1.95293 1.97359 1.91834 1.88212 1.85592 1.87556 1.96270 1.93382 1.94269 1.85693 1.87917 1.88448 0.42970 2.52691 -1.60209 2.99292 -0.15897 0.95895 3.05447 -1.19872 -2.73535 1.44622 -0.75849 -0.51337 -2.61499 1.46349 1.44756 -0.65406 -2.85876 -1.06146 3.09255 1.08891 3.13127 1.00208 -1.00156 1.01568 -1.11350 -3.11714 0.43325 -2.71424 2.65443 -0.49306 -1.50584 1.62986 2.23720 -1.12440 -2.02341 0.89817 0.15527 3.07685 -0.90759 -3.01122 1.27479 1.21335 -0.89028 -2.88746 -3.06546 1.11408 -0.88309 2.29891 -0.89586 -1.90534 1.18307 0.12425 -3.07053 -0.18721 2.94311 2.95967 -0.19319 0.01280 -3.13004 -3.13540 0.00495 2.74774 -0.24190 -0.16921 3.12434 0.56450 -1.50143 2.72389 -2.71204 1.50522 -0.55265 1.97518 -0.15432 -2.25018 -1.01905 3.13463 1.03877 0.03714 -3.12075 -3.04916 0.07614 1.09447 -0.98118 -3.07842 -2.09762 2.10991 0.01267 -0.91597 -3.09974 1.18582 1.23630 -0.94748 -2.94510 -2.96926 1.13015 -0.86747 -1.63916 1.51834 0.50925 -2.61644 2.55552 -0.57017</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000080 0.000011 0.004330 0.000882</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.170411e-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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 14 14 14 15 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">5 13 12 38 13 5 6 8 19 9 20 7 21 22 11 23 24 13 16 10 25 12 17 15 18 14 26 15 27 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.5171 1.4179 1.4692 0.9913 1.2441 1.5667 1.5447 1.52 1.1111 1.491 1.1054 1.5642 1.1079 1.1084 1.5282 1.1118 1.1027 1.5056 1.3551 1.362 1.0978 1.525 1.5155 1.3681 1.5224 1.5675 1.1136 1.5197 1.1066 1.1061 1.0986 1.0954 1.0961 1.1093 1.1016 1.1072 1.1078 1.1088 1.1033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">5 12 5 5 5 6 6 8 1 1 1 4 4 9 4 4 4 7 7 21 6 6 6 11 11 23 4 4 13 5 5 10 9 9 12 7 7 15 2 2 2 10 10 14 1 1 3 12 12 12 15 15 27 11 11 14 8 8 30 10 10 10 32 32 33 11 11 11 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">13 38 6 8 19 8 19 19 4 9 20 9 20 20 7 21 22 21 22 22 11 23 24 23 24 24 13 16 16 10 25 25 12 17 17 15 18 18 10 14 26 14 26 26 3 8 8 15 27 28 27 28 28 14 29 29 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">108.9799 108.5765 116.1694 101.8153 105.9143 116.2433 108.3527 107.5769 104.1513 111.6371 105.9106 111.2577 110.3681 113.0328 116.4314 107.6074 109.2641 108.5095 108.4302 106.1212 115.4592 106.138 109.4047 108.7296 110.2479 106.4049 107.8078 130.3382 121.8529 125.6456 115.4192 117.7797 118.3584 126.2465 114.8779 124.5316 115.5741 119.8244 114.1216 106.0579 109.8509 109.0527 109.6661 107.8586 122.287 108.3401 129.3697 115.1771 107.6799 106.9427 111.5247 108.321 106.7886 128.8589 117.0251 114.1099 122.426 119.7497 117.8242 111.8985 113.0738 109.9065 107.837 106.3385 107.468 112.4579 110.7896 111.3066 106.392 107.6779 107.9743</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="101">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">13 13 13 5 5 38 38 38 6 6 6 8 8 8 19 19 19 5 5 5 8 8 8 19 19 19 5 5 6 6 19 19 1 1 4 4 20 20 4 4 4 21 21 21 22 22 22 6 6 23 23 24 24 4 4 16 16 4 4 13 13 5 5 25 25 9 9 9 17 17 17 9 9 9 12 12 12 7 7 18 18 7 7 7 15 15 15 2 2 2 10 10 10 26 26 26 12 12 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">5 5 5 13 13 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 16 16 16 16 10 10 10 10 12 12 12 12 12 12 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">4 9 20 3 8 10 14 26 1 9 20 1 9 20 1 9 20 7 21 22 7 21 22 7 21 22 13 16 13 16 13 16 10 25 10 25 10 25 11 23 24 11 23 24 11 23 24 15 18 15 18 15 18 1 3 1 3 30 31 30 31 12 17 12 17 2 14 26 2 14 26 32 33 34 32 33 34 14 29 14 29 35 36 37 35 36 37 15 27 28 15 27 28 15 27 28 11 29 11 29 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">24.6019 144.7522 -91.8287 171.4788 -9.1072 54.9328 175.0042 -68.6877 -156.6987 82.8958 -43.4215 -29.3872 -149.7928 83.89 82.9752 -37.4304 -163.7476 -60.8692 177.1456 62.3418 179.3541 57.3688 -57.4349 58.1371 -63.8481 -178.6519 24.7954 -155.5726 152.0591 -28.3088 -86.3122 93.3199 128.2189 -64.4059 -115.8979 51.4773 8.9367 176.3119 -51.973 -172.503 73.0633 69.5369 -50.9931 -165.4268 -175.6152 63.8548 -50.5789 131.6887 -51.3697 -109.2014 67.7401 7.0895 -175.9689 -10.7103 168.6488 169.6198 -11.021 0.7654 -179.3192 -179.6471 0.2684 157.4201 -13.8763 -9.6874 179.0161 32.3436 -86.034 156.0637 -155.3873 86.2351 -31.6672 113.1442 -8.8662 -128.9503 -58.4153 179.5743 59.4903 2.1522 -178.8065 -174.6677 4.3736 62.6134 -56.3052 -176.4621 -120.2907 120.7907 0.6338 -52.5046 -177.6292 67.9132 70.8159 -54.3087 -168.7663 -170.1495 64.7259 -49.7317 -93.9283 87.0073 29.1744 -149.89 146.4115</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.983711"
                                 y3="1.59323"
                                 z3="0.231878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.908054"
                                 y3="1.524662"
                                 z3="1.557588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.117135"
                                 y3="1.250631"
                                 z3="0.817947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.226647"
                                 y3="-0.670854"
                                 z3="-0.104617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.886589"
                                 y3="0.827323"
                                 z3="-0.38218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.666741"
                                 y3="-1.625848"
                                 z3="-1.160685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.874451"
                                 y3="-1.661874"
                                 z3="-1.200433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.723748"
                                 y3="-0.644305"
                                 z3="0.06302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.416872"
                                 y3="1.174933"
                                 z3="0.246899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.494753"
                                 y3="1.539716"
                                 z3="-0.460907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.545343"
                                 y3="-1.84362"
                                 z3="0.138435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.883186"
                                 y3="1.368771"
                                 z3="0.12777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.09288"
                                 y3="0.769156"
                                 z3="0.418737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.371119"
                                 y3="-0.074124"
                                 z3="-0.146708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.596263"
                                 y3="-1.132277"
                                 z3="0.57889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.603925"
                                 y3="-1.633679"
                                 z3="-0.034515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.475909"
                                 y3="2.010833"
                                 z3="-1.877758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.978941"
                                 y3="-2.937882"
                                 z3="0.998519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.789191"
                                 y3="-0.965601"
                                 z3="0.892365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.9443"
                                 y3="1.087708"
                                 z3="-1.462955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.052895"
                                 y3="-2.646169"
                                 z3="-0.96069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.048299"
                                 y3="-1.354367"
                                 z3="-2.164412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.191845"
                                 y3="-2.492242"
                                 z3="-1.867213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.243081"
                                 y3="-0.736473"
                                 z3="-1.688002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.495695"
                                 y3="0.961895"
                                 z3="1.318037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.603598"
                                 y3="2.110965"
                                 z3="-0.28823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.367613"
                                 y3="-0.252763"
                                 z3="-1.240325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.435368"
                                 y3="-0.140082"
                                 z3="0.170702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.982496"
                                 y3="-1.307433"
                                 z3="1.588255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.33553"
                                 y3="-2.651703"
                                 z3="-0.284666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.667645"
                                 y3="-1.489809"
                                 z3="0.133911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.192493"
                                 y3="1.473297"
                                 z3="-2.512133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.484404"
                                 y3="1.908894"
                                 z3="-2.345344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.73284"
                                 y3="3.080804"
                                 z3="-1.927275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.021359"
                                 y3="-2.631853"
                                 z3="1.44525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.796927"
                                 y3="-3.851686"
                                 z3="0.419248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.645071"
                                 y3="-3.210732"
                                 z3="1.827564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.449357"
                                 y3="2.348157"
                                 z3="1.81933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                        </bondArray>
                        <formula concise="C15H20O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,12-14,16H,3-4,6-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,7,15,6,14,9,11,10,8,4,12,5,13,2,3,1/CRV:3.3,5.3,8.3,9.3,10.3,11.3,15.3,17.1/rA:38OOO1CCCCC3C3C3C3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s4;s5;s9;s7;s2s10;s1s3s8;s12;s11s14;s8;s10;s11;s4;s5;s6;s6;s7;s7;s9;s12;s14;s14;s15;s16;s16;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 5.068686 0.000000 2.238828 7.069331 0.000000 2.410903 4.967793 3.591399 0.000000 1.472195 4.318367 3.472164 1.561158 0.000000 3.746479 5.485789 4.908598 1.529963 2.583109 0.000000 4.562489 4.679341 6.121476 2.568569 3.157040 1.542125 0.000000 2.362780 6.217342 2.470268 1.506691 2.395630 2.586921 3.946998 0.000000 2.436801 2.836583 4.570454 2.496327 1.488484 3.316607 3.217394 3.634134 0.000000 3.547186 2.464136 5.763014 3.524142 2.486864 3.896478 3.343928 4.779142 1.340106 0.000000 4.926956 3.900808 6.488435 3.019666 3.649557 2.574578 1.508541 4.434995 3.224418 3.436384 0.000000 4.873182 1.438506 7.035254 4.593996 3.842450 4.819735 3.870911 5.957716 2.476786 1.517732 3.479855 0.000000 1.394371 6.154590 1.200119 2.414613 2.347887 3.757229 4.926595 1.503551 3.537307 4.734333 5.330880 6.013116 0.000000 5.621174 2.382262 7.665473 4.636519 4.358455 4.443007 3.140802 6.125071 3.231508 2.494785 2.558492 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6453025 0.3175993 0.2548453</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <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">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                     </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="220">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="220">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="220">1.13242 0.85917 0.95409 0.91151 1.01633 1.18402 1.21670 0.17741 0.36441 0.40298 1.13228 0.85952 0.94107 0.90933 1.29196 1.14842 1.02331 0.48766 0.35380 0.29452 1.13245 0.85920 0.97705 0.82314 1.12025 1.26588 1.02362 0.25238 0.38454 0.33116 1.17426 0.81391 0.72162 0.62120 0.87658 0.86408 0.90665 -0.03411 0.05695 0.15425 1.17442 0.81388 0.74368 0.61270 0.81405 0.84089 0.90983 0.06754 0.06658 0.14166 1.17427 0.81417 0.72246 0.64375 0.86996 0.90388 0.89311 0.09392 0.16893 0.14548 1.17424 0.81408 0.71843 0.70280 0.86185 0.92962 0.89199 0.10894 0.24973 0.15704 1.17437 0.81391 0.75573 0.38015 0.91755 0.90114 0.78631 -0.16567 -0.06201 0.19837 1.17434 0.81393 0.74987 0.48414 0.89909 0.79463 0.93424 0.02303 0.23458 0.17858 1.17440 0.81392 0.75487 0.39335 0.91622 0.77965 0.88863 -0.09394 0.16694 -0.09834 1.17441 0.81395 0.75791 0.33508 0.86754 0.84624 0.86170 -0.00098 -0.01183 -0.16101 1.17444 0.81401 0.74172 0.61044 0.91684 0.91410 0.72185 0.12067 0.16149 -0.00186 1.17453 0.81383 0.80199 0.24662 0.82926 0.89346 0.76815 0.07624 0.18980 0.14417 1.17426 0.81412 0.72774 0.64661 0.91176 0.85131 0.91799 0.21397 0.05413 0.21950 1.17439 0.81401 0.74903 0.52031 0.86602 0.83884 0.90238 0.10844 0.16136 0.19729 1.17436 0.81408 0.74987 0.66556 0.96087 0.94254 0.73908 0.22082 0.20730 0.23979 1.17415 0.81427 0.72238 0.72994 0.93739 0.92311 0.89064 0.25070 0.23371 0.16659 1.17417 0.81425 0.72347 0.74433 0.92726 0.90329 0.91475 0.24325 0.18877 0.22601 0.50428 0.24771 0.51652 0.25304 0.51492 0.28486 0.51260 0.26672 0.51057 0.27123 0.51628 0.24696 0.51260 0.20230 0.51666 0.27584 0.51342 0.27219 0.50912 0.25350 0.51832 0.23387 0.51832 0.25406 0.51238 0.22801 0.51265 0.25833 0.51417 0.25761 0.50836 0.24723 0.51521 0.26292 0.51324 0.26422 0.51309 0.24528 0.49249 0.16216</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.3968 -2.8751 -3.0354</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3869</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-124.9639 -104.4633 -106.2387</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.6633 -1.3120 -3.0438</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.0752 7.4253 5.6499 -16.6633 -1.3120 -3.0438</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-35.0137 13.3646 12.4866 -13.2131 -37.7386 -33.5994 5.9180 10.5509 4.0709 -4.0240</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3943.2609 -1646.1538 -652.8636 -142.9990 -64.2077 -31.8132 45.0184 -19.1600 31.7134 -912.0788 -764.9780 -370.5571 -49.8461 -40.8705 30.8281</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.040941"
                                 y3="1.622856"
                                 z3="0.372553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.906866"
                                 y3="1.548299"
                                 z3="1.603437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.29071"
                                 y3="1.2170"
                                 z3="0.838077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.277936"
                                 y3="-0.644591"
                                 z3="-0.068765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.92705"
                                 y3="0.861333"
                                 z3="-0.320915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.688649"
                                 y3="-1.658926"
                                 z3="-1.073766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.871546"
                                 y3="-1.720813"
                                 z3="-1.166647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.794124"
                                 y3="-0.598736"
                                 z3="0.029022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.409181"
                                 y3="1.206853"
                                 z3="0.243244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.496565"
                                 y3="1.601182"
                                 z3="-0.475945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.602229"
                                 y3="-1.900399"
                                 z3="0.163525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.879009"
                                 y3="1.415373"
                                 z3="0.140534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.186229"
                                 y3="0.791055"
                                 z3="0.455203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.38853"
                                 y3="-0.033427"
                                 z3="-0.172961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.669063"
                                 y3="-1.146701"
                                 z3="0.57023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.717111"
                                 y3="-1.56551"
                                 z3="-0.193925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.499085"
                                 y3="2.048248"
                                 z3="-1.924006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.115303"
                                 y3="-3.053265"
                                 z3="1.030386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.883605"
                                 y3="-0.884188"
                                 z3="0.942006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.018327"
                                 y3="1.102898"
                                 z3="-1.395756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.064539"
                                 y3="-2.663284"
                                 z3="-0.795587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.0918"
                                 y3="-1.448518"
                                 z3="-2.084599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.107937"
                                 y3="-2.58614"
                                 z3="-1.82349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.243395"
                                 y3="-0.823227"
                                 z3="-1.688171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.564606"
                                 y3="0.925377"
                                 z3="1.292926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.593856"
                                 y3="2.13555"
                                 z3="-0.318307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.337478"
                                 y3="-0.177834"
                                 z3="-1.268897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.45888"
                                 y3="-0.065657"
                                 z3="0.104009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.088454"
                                 y3="-1.368889"
                                 z3="1.561029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.442769"
                                 y3="-2.577884"
                                 z3="-0.509616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.781807"
                                 y3="-1.342454"
                                 z3="-0.059286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.041606"
                                 y3="1.333846"
                                 z3="-2.576634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.486342"
                                 y3="2.180276"
                                 z3="-2.336848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.025411"
                                 y3="3.017725"
                                 z3="-2.018309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.061421"
                                 y3="-2.928129"
                                 z3="1.348028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.162822"
                                 y3="-4.011278"
                                 z3="0.474149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.729555"
                                 y3="-3.157423"
                                 z3="1.940946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.514259"
                                 y3="2.425002"
                                 z3="1.848423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C15H20O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,12-14,16H,3-4,6-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,7,15,6,14,9,11,10,8,4,12,5,13,2,3,1/CRV:3.3,5.3,8.3,9.3,10.3,11.3,15.3,17.1/rA:38OOO1CCCCC3C3C3C3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s4;s5;s9;s7;s2s10;s1s3s8;s12;s11s14;s8;s10;s11;s4;s5;s6;s6;s7;s7;s9;s12;s14;s14;s15;s16;s16;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 5.099160 0.000000 2.333000 7.245732 0.000000 2.432746 5.011746 3.655775 0.000000 1.517092 4.344418 3.575467 1.566687 0.000000 3.832835 5.511936 4.990084 1.544721 2.641084 0.000000 4.693809 4.743732 6.268856 2.642702 3.258480 1.564182 0.000000 2.370815 6.292045 2.488220 1.520029 2.395875 2.602531 4.015696 0.000000 2.488550 2.864462 4.737394 2.524195 1.491031 3.339526 3.282195 3.683369 0.000000 3.637908 2.513080 5.947000 3.592653 2.538764 3.969995 3.450126 4.848159 1.362033 0.000000 5.072446 3.958402 6.700741 3.150614 3.776122 2.614828 1.528236 4.586975 3.329374 3.561061 0.000000 4.929786 1.469193 7.206301 4.644077 3.873755 4.863540 3.946428 6.021088 2.480741 1.525031 3.553173 0.000000 1.417888 6.246412 1.244146 2.444832 2.389809 3.818123 5.040379 1.505622 3.625574 4.842717 5.500758 6.105399 0.000000 5.702633 2.426818 7.845795 4.707472 4.409844 4.480747 3.189027 6.211730 3.253927 2.518587 2.605701 1.567455 6.655962 0.000000 5.467510 2.896048 7.355084 4.029793 4.214068 3.773504 2.564647 5.517208 3.279207 3.165453 1.368066 2.606327 6.168677 1.519653 0.000000 3.646384 7.536802 3.022649 2.610235 3.700017 3.155063 4.693195 1.355088 4.990330 6.106545 5.341844 7.246124 2.501320 7.268965 6.445351 0.000000 4.241100 3.830751 6.468524 4.290122 3.140828 4.387736 3.895282 5.408556 2.567646 1.515505 4.467688 2.562625 5.403086 3.312029 4.218739 6.577319 0.000000 5.679852 4.971165 6.891815 3.568954 4.617498 3.102560 2.581046 4.723458 4.389396 4.906962 1.522382 4.885819 5.797656 3.966741 2.502179 5.202362 5.907720 0.000000 2.819392 4.552160 4.004267 1.111108 2.154924 2.168309 2.868260 2.136610 2.555781 3.721944 2.796085 4.481920 2.888857 4.496453 3.581701 3.127825 4.742406 2.950989 0.000000 2.107846 4.959907 3.963776 2.209530 1.105427 2.800006 3.405504 2.842359 2.175984 2.723788 4.280007 4.200839 2.867594 4.712415 4.745802 3.980984 2.740455 5.264241 3.071122 0.000000 4.548506 6.266163 5.304116 2.156138 3.559092 1.107886 2.185031 2.816701 4.269540 4.984686 2.934883 5.750072 4.242465 5.208995 4.255028 2.933128 5.481243 2.870187 2.493421 3.813982 0.000000 4.046208 6.210624 5.087243 2.178195 2.910865 1.108416 2.184379 2.843840 3.837029 4.311389 3.537803 5.377770 3.981572 5.072495 4.613383 3.237374 4.354979 4.141214 3.085798 2.643790 1.771426 0.000000 5.696814 5.663353 7.119916 3.541337 4.275977 2.156278 1.111807 4.754751 4.375665 4.415946 2.159351 4.796478 5.919270 3.800224 3.199843 5.194059 4.651952 2.891863 3.809311 4.279364 2.404617 2.490222 0.000000 4.584405 4.384741 6.416446 3.001916 3.068870 2.192871 1.102688 4.393257 2.923611 2.722379 2.172059 3.321254 5.178951 2.742490 2.690268 5.233581 2.892466 3.518527 3.383146 2.985104 3.083678 2.449751 1.773281 0.000000 2.849990 2.443487 4.885286 2.777402 2.198550 3.721626 3.625746 3.898902 1.097824 2.110489 3.215155 2.631456 3.845593 3.323053 3.040483 5.171880 3.533092 4.025144 2.344139 3.125092 4.460323 4.448228 4.726311 3.522117 0.000000 5.700095 2.123656 8.021679 5.614786 4.697045 5.771362 4.796060 6.957244 3.364516 2.170029 4.526325 1.113641 6.955252 2.183516 3.523905 8.195337 2.640825 5.906437 5.545707 4.847628 6.705016 6.157979 5.544342 4.019397 3.638261 0.000000 5.904594 3.378648 8.035804 4.791683 4.490516 4.294346 2.910681 6.281583 3.574751 2.680042 2.833752 2.176005 6.816892 1.106587 2.183545 7.269692 2.960455 4.300334 4.817112 4.541960 5.077325 4.679585 3.328418 2.231033 3.933043 2.514178 0.000000 6.720928 2.694789 8.873522 5.768542 5.481616 5.515680 4.150070 7.272954 4.247202 3.448189 3.395626 2.165821 7.700973 1.106074 2.142303 8.317761 4.164352 4.578590 5.469405 5.797811 6.169692 6.124734 4.614858 3.758347 4.190590 2.402484 1.776231 0.000000 6.055882 2.923142 7.852486 4.716587 4.963856 4.614409 3.532527 6.127389 3.943286 3.937600 2.108171 3.132697 6.727544 2.209123 1.098608 7.030948 5.133068 2.648024 4.049120 5.631869 4.947367 5.547204 4.105986 3.776148 3.421307 4.008544 3.080439 2.387340 0.000000 4.515480 7.861822 4.115389 2.935723 4.265286 2.957689 4.447423 2.151255 5.452389 6.470143 5.134599 7.505576 3.513751 7.297551 6.369367 1.095366 6.915454 4.834626 3.394868 4.495700 2.396884 3.046816 4.736587 5.140811 5.619702 8.471549 7.232461 8.314077 6.957450 0.000000 4.061021 8.380739 2.756309 3.572704 4.447952 4.228861 5.773197 2.124100 5.791101 6.946694 6.412244 8.144546 2.713380 8.275318 7.479978 1.096112 7.377238 6.236198 4.050749 4.682914 4.013081 4.210617 6.272819 6.263060 5.962857 9.072780 8.291097 9.329908 8.035367 1.876729 0.000000 5.044643 4.274068 7.195285 4.606841 3.758252 4.320832 3.562029 5.823109 3.260774 2.186648 4.261674 2.844449 6.067694 3.075920 4.055806 6.873600 1.109334 5.754596 5.085014 3.288008 5.366312 4.219228 4.099422 2.465658 4.161954 2.855214 2.382150 3.871391 5.051823 7.046457 7.749747 0.000000 3.746830 4.667352 5.816208 4.029486 2.793077 4.208973 4.090996 4.907311 2.758692 2.195191 4.914161 3.528081 4.818014 4.243299 4.927895 6.024288 1.101598 6.254903 4.692396 2.076156 5.314206 3.965136 4.834112 3.164639 3.841374 3.705827 3.850997 5.175235 5.878860 6.435586 6.734264 1.786837 0.000000 4.919055 4.006646 7.162048 5.303337 4.030906 5.489020 4.950805 6.363824 3.317540 2.159897 5.396983 2.820773 6.183648 3.817451 4.945428 7.570401 1.107157 6.854178 5.696557 3.649448 6.581542 5.446900 5.681815 3.933630 4.180448 2.475532 3.534788 4.464666 5.760564 7.967934 8.317881 1.774101 1.780877 0.000000 5.107146 5.310386 6.031847 3.002619 4.257049 2.835237 2.904738 3.914075 4.294131 5.089320 2.198492 5.316282 5.017639 4.665015 3.252423 4.302516 6.126778 1.107801 2.288148 4.994335 2.435778 3.911789 3.357183 3.878941 3.886610 6.394968 5.014476 5.392493 3.411675 3.981565 5.286942 6.122788 6.313055 7.109336 0.000000 6.482121 5.935140 7.563620 4.193643 5.361159 3.370097 2.832540 5.244140 5.277327 5.702085 2.178389 5.701328 6.478967 4.603893 3.237869 5.499259 6.525495 1.108805 3.766357 5.865898 2.896629 4.265942 2.704289 3.853024 5.039725 6.657432 4.739476 5.154506 3.445517 4.922792 6.538027 6.216904 6.833350 7.507549 1.774813 0.000000 6.287096 4.862489 7.522998 4.404347 5.322027 4.145081 3.529471 5.537690 4.865438 5.342282 2.180722 5.047098 6.477874 4.120698 2.608552 6.062840 6.487679 1.103302 3.604731 6.069166 3.942049 5.204366 3.857947 4.342271 4.294915 6.049414 4.665454 4.514706 2.278113 5.752744 7.049318 6.377884 6.952419 7.341368 1.785162 1.789343 0.000000 4.855048 0.991346 6.984817 5.242019 4.358176 5.956197 5.383023 6.374335 2.914077 2.667783 4.730727 2.017245 6.091503 3.300639 3.796683 7.676285 3.924761 5.712939 4.828853 4.975120 6.759382 6.593670 6.369634 4.967252 2.521627 2.438038 4.143685 3.609420 3.847844 8.128678 8.430045 4.582047 4.657128 3.942323 5.909554 6.718684 5.638066 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6223691 0.3039456 0.2435891</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= 217 217 217 217 217 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 11026 NPrTT= 55716 LenC2= 10199 LenP2D= 33602.</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= 220 RedAO= T EigKep= 1.23D-03 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 217 217 217 217 217 MxSgAt= 38 MxSgA2= 38.</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">-807.729963742083</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.869920312340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139956570258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.988588483905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118668171565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.078697847789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.909890636116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.045746643559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.967048795770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.131684208902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085937565344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.137827728726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006143519824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.138655384184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000827655458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.138741318076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085933892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.138764986969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023668893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.138564638692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000200348276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.138565355404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000716711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.138565815410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000460006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.138566662252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000846842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.138566755674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.138566760355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.138566761114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.138566761196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.138566761174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-808.138566761</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.050267609444e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.681538367196e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.669678918747e+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=301063491.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166466 IEndB=      166466 NGot=   402653184 MDV=   106986514</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   106986514 LenY=   106937673</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=  24310 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.33641077e+00 -1.13116383e+00 -1.19423320e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005457422 0.009819035 0.004126427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004829734 -0.009356725 0.021896639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.067296096 0.018388409 0.023541134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002616890 -0.003019919 0.003383159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004978065 0.001348142 -0.000333036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004395223 -0.008501518 -0.002215301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009693933 0.004394893 -0.013750301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015550862 0.019834091 0.001471582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013416374 -0.001785287 0.005326934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020545447 0.007736699 -0.005187816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008235687 -0.009402974 -0.000141429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000009731 0.010982126 -0.003078293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037518617 -0.018679234 -0.015691530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012412569 0.000619714 -0.010899133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016962942 0.008421108 0.009319748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021060147 -0.017721185 -0.001221903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006459848 0.001005735 -0.010525381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001117907 -0.005136540 0.006573439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003080946 0.008106820 -0.009795571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003344879 -0.007632039 0.004482678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000560083 0.000658557 0.000881404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000614164 0.000695758 0.000306133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002406780 -0.001191090 -0.000695448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001069291 -0.003519045 0.001466518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001962000 -0.003425336 0.000111435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001874518 -0.003349760 -0.007973246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000357742 0.001790939 0.000367375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003440455 0.001769882 -0.000818108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001976664 -0.004506691 0.002315714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006357087 -0.008404666 -0.002851791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005955302 0.006044707 0.002110579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005198793 -0.002311510 -0.003489533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000594598 0.001089505 -0.001958043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003041383 0.003214225 0.000122743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005220569 -0.002819830 0.002249257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002384263 -0.005287423 -0.003653156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003090958 0.001166817 0.002523508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004344556 0.008963610 0.001702614</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067296096</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010620132</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-808.155060164903</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.155072564741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012399838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.155072441633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000123109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.155072603461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000161829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.155072608605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.155072610661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.155072610989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.155072610987</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">-808.155072610979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-808.155072611</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.041096752466e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.633066623521e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.646019301984e+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=301063491.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166466 IEndB=      166466 NGot=   402653184 MDV=   106986514</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   106986514 LenY=   106937673</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=  24310 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="220">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="220">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="220">-18.798200 -18.765935 -18.755667 -10.021924 -9.970941 -9.964653 -9.936139 -9.931401 -9.923909 -9.919136 -9.916934 -9.913626 -9.909215 -9.908701 -9.908383 -9.905628 -9.896942 -9.894082 -0.996676 -0.935223 -0.932610 -0.775132 -0.754109 -0.740345 -0.712931 -0.677312 -0.674354 -0.636791 -0.622622 -0.601722 -0.583050 -0.556121 -0.526141 -0.499504 -0.490168 -0.473542 -0.464898 -0.443527 -0.437351 -0.431734 -0.413133 -0.407981 -0.397333 -0.392427 -0.382491 -0.377883 -0.376314 -0.372207 -0.363300 -0.356666 -0.354366 -0.339097 -0.337473 -0.333394 -0.327259 -0.322977 -0.316874 -0.307271 -0.295091 -0.289041 -0.277707 -0.251613 -0.249511 -0.234835 -0.225596 -0.214487 -0.208300 -0.089227 -0.045536 -0.019776 0.018412 0.043000 0.054379 0.058985 0.074459 0.082055 0.087161 0.097764 0.102889 0.107267 0.113797 0.117230 0.119275 0.123479 0.133013 0.139391 0.146121 0.148065 0.149794 0.159447 0.161702 0.167250 0.173524 0.175434 0.183340 0.188138 0.192000 0.198016 0.201300 0.209034 0.212120 0.222919 0.235004 0.243903 0.245974 0.261756 0.266106 0.276712 0.277763 0.285710 0.292155 0.298179 0.303277 0.308999 0.317994 0.328388 0.332340 0.336147 0.340397 0.347018 0.355938 0.361744 0.371940 0.377233 0.379899 0.380287 0.394398 0.407796 0.415048 0.420690 0.436786 0.454264 0.457624 0.461184 0.472109 0.477949 0.485412 0.494756 0.505545 0.512462 0.524954 0.535969 0.541226 0.546838 0.562982 0.567865 0.576652 0.610860 0.615036 0.620577 0.645635 0.661107 0.699407 0.731936 0.738120 0.745119 0.774516 0.797961 0.804613 0.815012 0.836110 0.843299 0.861431 0.864431 0.889383 0.894957 0.905987 0.922462 0.944177 0.946729 0.959752 0.986791 1.010719 1.027269 1.035351 1.046641 1.056344 1.067438 1.080183 1.085244 1.100158 1.114475 1.132869 1.138070 1.153959 1.174298 1.194724 1.209780 1.229422 1.241862 1.254141 1.282168 1.314567 1.330538 1.334112 1.390657 1.411452 1.435699 1.507606 1.679271 1.720176 1.806874 22.337304 22.424321 22.436540 22.527937 22.563201 22.588289 22.605598 22.620569 22.643613 22.655641 22.665866 22.679473 22.711847 22.742678 22.755005 41.520101 41.529806 41.564816</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="220">29.115486 29.118152 29.117003 15.955863 15.957953 15.960044 15.953959 15.955912 15.955436 15.954897 15.957932 15.957219 15.956906 15.955772 15.956746 15.953557 15.956130 15.955945 2.457034 2.516130 2.715548 1.508392 1.548592 1.500776 1.565169 1.506970 1.508340 1.473254 1.493161 1.612949 1.502944 1.595562 1.337042 1.608582 1.525072 1.393969 1.265103 1.259017 1.062161 1.160701 1.264613 1.218801 1.251958 1.174465 1.098422 1.825580 1.452733 1.332308 1.303407 1.346077 1.261596 1.221408 1.564221 1.298753 1.278162 1.429021 1.396827 1.689527 1.733585 1.511831 1.827083 1.952118 1.602939 1.937678 2.090475 1.920715 1.259159 1.735692 1.631326 1.446021 1.949472 1.424549 1.703936 1.142427 1.489661 1.138493 1.237269 1.122266 1.326499 1.145956 1.210277 1.355543 1.265646 1.959667 1.220716 1.378877 1.476694 1.224421 1.229985 1.219633 1.229476 1.220850 1.226393 1.418156 1.277030 1.558676 1.098828 1.348332 1.701480 1.479020 1.726800 1.615302 1.499329 1.463391 1.555001 1.391732 1.460161 1.622301 1.560376 1.504510 1.554217 1.327410 1.697863 1.744706 1.676367 1.730255 1.723809 2.003310 1.689422 1.849032 2.007347 1.920135 1.997466 1.754190 1.836732 1.768997 1.948363 1.775682 1.979172 2.106698 1.928521 1.882063 1.924584 2.158655 2.404214 2.125043 2.262185 2.481323 2.254451 1.895893 1.956666 2.319561 1.891605 2.400646 2.089983 2.354276 1.710893 2.663933 1.918936 2.563440 2.096246 2.425329 2.497601 2.461831 2.222663 2.326809 2.416417 2.493881 2.431571 2.645511 2.442176 2.601469 2.794636 2.735972 2.988533 3.031278 2.953448 3.057691 2.948448 2.828946 2.994272 2.879240 2.881440 3.116677 2.949143 3.019473 2.780014 2.817314 2.883064 2.690199 2.659617 2.787502 2.670518 2.719492 2.806210 2.812432 2.801486 2.673743 2.936803 2.793531 2.807234 2.727730 2.704112 2.797249 2.983551 2.910828 2.937602 3.052355 3.001424 5.052480 4.957987 5.231575 57.411133 57.411098 57.404676 57.395615 57.412244 57.397690 57.405232 57.388067 57.394653 57.385689 57.401785 57.388622 57.383133 57.399982 57.399550 105.847865 105.847327 105.839891</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.041096752466D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4311.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-25T09:42:47.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.219041 -0.441874 -0.169669 -0.155375 -0.185244 -0.429937 -0.608710 0.300151 -0.286424 0.304311 0.516978 -0.173685 0.061948 -0.531377 -0.332075 -0.714275 -0.842890 -0.859565 0.248019 0.230435 0.200214 0.220679 0.218205 0.236756 0.285101 0.207503 0.214390 0.237384 0.247811 0.227622 0.259610 0.229014 0.228218 0.244414 0.221866 0.222544 0.241621 0.345347</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-9.96465 -9.93614 -9.93140 -9.92391 -9.91914 -9.91693 -9.91363 -9.90922 -9.90870 -9.90838 -9.90563 -9.89694 -9.89408 -0.99668 -0.93522 -0.93261 -0.77513 -0.75411 -0.74035 -0.71293 -0.67731 -0.67435 -0.63679 -0.62262 -0.60172 -0.58305 -0.55612 -0.52614 -0.49950 -0.49017 -0.47354 -0.46490 -0.44353 -0.43735 -0.43173 -0.41313 -0.40798 -0.39733 -0.39243 -0.38249 -0.37788 -0.37631 -0.37221 -0.36330 -0.35667 -0.35437 -0.33910 -0.33747 -0.33339 -0.32726 -0.32298 -0.31687 -0.30727 -0.29509 -0.28904 -0.27771 -0.25161 -0.24951 -0.23484 -0.22560 -0.21449 -0.20830</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.08923 -0.04554 -0.01978 0.01841 0.04300 0.05438 0.05899 0.07446 0.08206 0.08716 0.09776 0.10289 0.10727 0.11380 0.11723 0.11928 0.12348 0.13301 0.13939 0.14612 0.14806 0.14979 0.15945 0.16170 0.16725 0.17352 0.17543 0.18334 0.18814 0.19200 0.19802 0.20130 0.20903 0.21212 0.22292 0.23500 0.24390 0.24597 0.26176 0.26611 0.27671 0.27776 0.28571 0.29216 0.29818 0.30328 0.30900 0.31799 0.32839 0.33234 0.33615 0.34040 0.34702 0.35594 0.36174 0.37194 0.37723 0.37990 0.38029 0.39440 0.40780 0.41505 0.42069 0.43679 0.45426 0.45762 0.46118 0.47211 0.47795 0.48541 0.49476 0.50555 0.51246 0.52495 0.53597 0.54123 0.54684 0.56298 0.56787 0.57665 0.61086 0.61504 0.62058 0.64563 0.66111 0.69941 0.73194 0.73812 0.74512 0.77452 0.79796 0.80461 0.81501 0.83611 0.84330 0.86143 0.86443 0.88938 0.89496 0.90599 0.92246 0.94418 0.94673 0.95975 0.98679 1.01072 1.02727 1.03535 1.04664 1.05634 1.06744 1.08018 1.08524 1.10016 1.11448 1.13287 1.13807 1.15396 1.17430 1.19472 1.20978 1.22942 1.24186 1.25414 1.28217 1.31457 1.33054 1.33411 1.39066 1.41145 1.43570 1.50761 1.67927 1.72018 1.80687 22.33730 22.42432 22.43654 22.52794 22.56320 22.58829 22.60560 22.62057 22.64361 22.65564 22.66587 22.67947 22.71185 22.74268 22.75501 41.52010 41.52981 41.56482</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="220">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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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">8   C  1S</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">9   C  1S</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">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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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">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <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>
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                           <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>
                        </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="220">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="220">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="220">1.13250 0.85913 0.95843 0.92089 0.99786 1.18177 1.20335 0.19392 0.37567 0.40673 1.13236 0.85944 0.94559 0.92396 1.30750 1.12124 1.00704 0.50444 0.33961 0.30552 1.13254 0.85913 0.98012 0.84803 1.07943 1.26873 1.02358 0.25624 0.40919 0.35024 1.17429 0.81394 0.72298 0.61387 0.86810 0.85720 0.91292 -0.02895 0.04930 0.17510 1.17446 0.81389 0.74334 0.62347 0.80903 0.83593 0.90075 0.06171 0.06627 0.14010 1.17430 0.81419 0.72192 0.65084 0.86316 0.89629 0.89422 0.09674 0.16234 0.15801 1.17427 0.81410 0.71811 0.71242 0.85188 0.92949 0.88730 0.11288 0.22348 0.15348 1.17442 0.81394 0.75553 0.40656 0.90969 0.88941 0.78175 -0.15509 -0.05835 0.19924 1.17437 0.81397 0.75048 0.49393 0.89113 0.78983 0.93355 0.01037 0.23035 0.17047 1.17446 0.81395 0.75430 0.41653 0.90825 0.77026 0.87737 -0.07767 0.16412 -0.08901 1.17447 0.81402 0.75667 0.37367 0.85473 0.84126 0.84788 -0.00825 -0.00668 -0.13950 1.17448 0.81401 0.73891 0.62582 0.91118 0.90769 0.71536 0.12320 0.15783 -0.01032 1.17462 0.81387 0.80061 0.27057 0.82062 0.87418 0.75352 0.06206 0.18230 0.15735 1.17429 0.81413 0.72754 0.65206 0.91195 0.84152 0.91447 0.21414 0.05803 0.21275 1.17444 0.81405 0.74960 0.53104 0.85660 0.83414 0.89125 0.12566 0.15150 0.18852 1.17441 0.81411 0.75048 0.68028 0.95445 0.92345 0.73491 0.20484 0.21069 0.24146 1.17419 0.81430 0.72144 0.73707 0.93597 0.91755 0.88005 0.26250 0.22273 0.16887 1.17421 0.81429 0.72219 0.75013 0.92330 0.89395 0.90878 0.24333 0.19472 0.22306 0.50971 0.23543 0.51823 0.25245 0.51491 0.28505 0.51205 0.27137 0.51040 0.28072 0.51784 0.25482 0.51017 0.21526 0.51635 0.28763 0.51379 0.27218 0.51158 0.25393 0.51634 0.25066 0.51243 0.26323 0.50701 0.23524 0.50760 0.26616 0.51169 0.25257 0.50716 0.25450 0.51117 0.26689 0.50790 0.26988 0.51097 0.25325 0.48737 0.16917</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.230243 -0.446698 -0.207233 -0.158744 -0.168952 -0.432001 -0.577415 0.282890 -0.258441 0.287448 0.491735 -0.158160 0.090301 -0.520894 -0.316800 -0.689071 -0.834658 -0.847964 0.254854 0.229313 0.200031 0.216581 0.208887 0.227335 0.274568 0.196021 0.214022 0.234492 0.233001 0.224336 0.257750 0.226239 0.235739 0.238341 0.221939 0.222215 0.235774 0.343460</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.55744702e+00 -1.10927225e+00 -1.33817998e+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">-3.9586 -2.8195 -3.4013</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9321</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-126.0417 -104.1277 -106.7356</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-17.4862 -2.3156 -3.2919</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.7400 8.1739 5.5661 -17.4862 -2.3156 -3.2919</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-55.3783 10.9863 8.5358 -18.8970 -36.2998 -38.6184 2.3915 9.6702 1.9212 -3.8844</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4178.5575 -1714.6643 -663.2575 -184.9609 -87.0638 -50.8471 48.1963 -14.3208 29.0505 -950.8404 -798.5281 -380.5977 -48.8894 -46.2717 20.6014</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">-808.1550726</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.918E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.33E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-10.2153613,6.0771076,4.1382537,-13.0005315,-1.7215685,-2.4474247</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H20O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.557447 -1.1092723 -1.33818</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.04094149"
                        y3="1.62285556"
                        z3="0.3725531">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000036511 0.000017432 0.000031260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000011952 0.000020474 0.000008706</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000099760 -0.000031474 0.000019762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000003226 0.000030709 0.000028547</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000003215 -0.000029393 0.000044297</array>
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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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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000010583 -0.000000013 0.000003778</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000011010 0.000005844 -0.000005152</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000008363 0.000014817 -0.000016031</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000014213 0.000010807 -0.000007757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000955 0.000004675 -0.000004254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002269 0.000008110 -0.000011657</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003086 0.000011526 0.000018727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000006253 0.000002864 0.000013893</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000006158 0.000002198 -0.000003291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000006068 0.000007736 -0.000001942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000011939 0.000000205 -0.000013120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000010424 0.000001880 0.000011256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000001973 0.000004692 0.000006277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000001394 -0.000008298 -0.000007638</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000019614 -0.000024104 -0.000001684</array>
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                        id="a2"
                        x3="-2.90686614"
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                        z3="1.60343667"/>
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                        x3="4.29070985"
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                        z3="0.83807724"/>
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                        z3="-0.0687645"/>
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                        id="a38"
                        x3="-2.51425946"
                        y3="2.42500207"
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                  <bond atomRefs2="a2 a12" order="S"/>
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                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
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                  <bond atomRefs2="a17 a33" order="S"/>
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                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1586999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,12-14,16H,3-4,6-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,7,15,6,14,9,11,10,8,4,12,5,13,2,3,1/CRV:3.3,5.3,8.3,9.3,10.3,11.3,15.3,17.1/rA:38OOO1CCCCC3C3C3C3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s4;s5;s9;s7;s2s10;s1s3s8;s12;s11s14;s8;s10;s11;s4;s5;s6;s6;s7;s7;s9;s12;s14;s14;s15;s16;s16;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000281981</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-2018</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">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H20O3)]</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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                        y3="1.2170"
                        z3="0.83808"/>
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                        y3="-0.64459"
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                        x3="0.92705"
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                        id="a6"
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                        x3="3.18623"
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                        x3="-0.06142"
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               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a38" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <formula concise="C15H20O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1586999999999</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/C15H20O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,12-14,16H,3-4,6-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,7,15,6,14,9,11,10,8,4,12,5,13,2,3,1/CRV:3.3,5.3,8.3,9.3,10.3,11.3,15.3,17.1/rA:38OOO1CCCCC3C3C3C3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s4;s5;s9;s7;s2s10;s1s3s8;s12;s11s14;s8;s10;s11;s4;s5;s6;s6;s7;s7;s9;s12;s14;s14;s15;s16;s16;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13528.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=000281981-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000281981</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="38">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000235 0.000069 0.023796 0.006292</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.370043e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1374.7825573634</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.040941"
                                 y3="1.622856"
                                 z3="0.372553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.906866"
                                 y3="1.548299"
                                 z3="1.603437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.29071"
                                 y3="1.2170"
                                 z3="0.838077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.277936"
                                 y3="-0.644591"
                                 z3="-0.068765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.92705"
                                 y3="0.861333"
                                 z3="-0.320915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.688649"
                                 y3="-1.658926"
                                 z3="-1.073766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.871546"
                                 y3="-1.720813"
                                 z3="-1.166647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.794124"
                                 y3="-0.598736"
                                 z3="0.029022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.409181"
                                 y3="1.206853"
                                 z3="0.243244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.496565"
                                 y3="1.601182"
                                 z3="-0.475945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.602229"
                                 y3="-1.900399"
                                 z3="0.163525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.879009"
                                 y3="1.415373"
                                 z3="0.140534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.186229"
                                 y3="0.791055"
                                 z3="0.455203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.38853"
                                 y3="-0.033427"
                                 z3="-0.172961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.669063"
                                 y3="-1.146701"
                                 z3="0.57023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.717111"
                                 y3="-1.56551"
                                 z3="-0.193925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.499085"
                                 y3="2.048248"
                                 z3="-1.924006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.115303"
                                 y3="-3.053265"
                                 z3="1.030386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.883605"
                                 y3="-0.884188"
                                 z3="0.942006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.018327"
                                 y3="1.102898"
                                 z3="-1.395756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.064539"
                                 y3="-2.663284"
                                 z3="-0.795587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.0918"
                                 y3="-1.448518"
                                 z3="-2.084599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.107937"
                                 y3="-2.58614"
                                 z3="-1.82349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.243395"
                                 y3="-0.823227"
                                 z3="-1.688171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.564606"
                                 y3="0.925377"
                                 z3="1.292926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.593856"
                                 y3="2.13555"
                                 z3="-0.318307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.337478"
                                 y3="-0.177834"
                                 z3="-1.268897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.45888"
                                 y3="-0.065657"
                                 z3="0.104009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.088454"
                                 y3="-1.368889"
                                 z3="1.561029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.442769"
                                 y3="-2.577884"
                                 z3="-0.509616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.781807"
                                 y3="-1.342454"
                                 z3="-0.059286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.041606"
                                 y3="1.333846"
                                 z3="-2.576634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.486342"
                                 y3="2.180276"
                                 z3="-2.336848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.025411"
                                 y3="3.017725"
                                 z3="-2.018309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.061421"
                                 y3="-2.928129"
                                 z3="1.348028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.162822"
                                 y3="-4.011278"
                                 z3="0.474149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.729555"
                                 y3="-3.157423"
                                 z3="1.940946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.514259"
                                 y3="2.425002"
                                 z3="1.848423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C15H20O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,12-14,16H,3-4,6-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,7,15,6,14,9,11,10,8,4,12,5,13,2,3,1/CRV:3.3,5.3,8.3,9.3,10.3,11.3,15.3,17.1/rA:38OOO1CCCCC3C3C3C3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s4;s5;s9;s7;s2s10;s1s3s8;s12;s11s14;s8;s10;s11;s4;s5;s6;s6;s7;s7;s9;s12;s14;s14;s15;s16;s16;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 5.099160 0.000000 2.333001 7.245732 0.000000 2.432746 5.011746 3.655775 0.000000 1.517092 4.344418 3.575468 1.566687 0.000000 3.832835 5.511936 4.990084 1.544721 2.641084 0.000000 4.693809 4.743731 6.268856 2.642702 3.258479 1.564182 0.000000 2.370816 6.292045 2.488220 1.520030 2.395876 2.602531 4.015696 0.000000 2.488549 2.864462 4.737394 2.524195 1.491031 3.339526 3.282195 3.683369 0.000000 3.637907 2.513081 5.946999 3.592652 2.538764 3.969994 3.450126 4.848159 1.362032 0.000000 5.072446 3.958401 6.700741 3.150613 3.776122 2.614827 1.528236 4.586975 3.329374 3.561061 0.000000 4.929786 1.469194 7.206302 4.644077 3.873755 4.863540 3.946428 6.021089 2.480742 1.525032 3.553173 0.000000 1.417889 6.246412 1.244146 2.444832 2.389809 3.818122 5.040379 1.505621 3.625574 4.842716 5.500757 6.105399 0.000000 5.702632 2.426818 7.845795 4.707471 4.409843 4.480746 3.189027 6.211729 3.253927 2.518586 2.605701 1.567454 6.655961 0.000000 5.467509 2.896048 7.355084 4.029793 4.214068 3.773503 2.564647 5.517208 3.279208 3.165453 1.368066 2.606327 6.168677 1.519653 0.000000 3.646385 7.536802 3.022649 2.610236 3.700018 3.155064 4.693195 1.355088 4.990331 6.106545 5.341844 7.246125 2.501320 7.268965 6.445351 0.000000 4.241100 3.830751 6.468524 4.290122 3.140828 4.387736 3.895282 5.408557 2.567647 1.515505 4.467688 2.562625 5.403086 3.312028 4.218739 6.577319 0.000000 5.679853 4.971165 6.891816 3.568955 4.617499 3.102560 2.581046 4.723459 4.389397 4.906961 1.522381 4.885818 5.797655 3.966740 2.502179 5.202363 5.907720 0.000000 2.819392 4.552159 4.004267 1.111108 2.154925 2.168309 2.868260 2.136611 2.555781 3.721943 2.796084 4.481919 2.888857 4.496452 3.581701 3.127826 4.742406 2.950990 0.000000 2.107845 4.959907 3.963776 2.209529 1.105427 2.800007 3.405504 2.842359 2.175984 2.723788 4.280007 4.200840 2.867594 4.712415 4.745803 3.980984 2.740456 5.264241 3.071122 0.000000 4.548506 6.266164 5.304116 2.156138 3.559093 1.107886 2.185031 2.816701 4.269541 4.984686 2.934883 5.750073 4.242464 5.208996 4.255028 2.933129 5.481244 2.870187 2.493421 3.813983 0.000000 4.046208 6.210624 5.087243 2.178195 2.910865 1.108416 2.184378 2.843841 3.837029 4.311389 3.537803 5.377770 3.981572 5.072494 4.613383 3.237374 4.354980 4.141213 3.085798 2.643790 1.771426 0.000000 5.696814 5.663352 7.119916 3.541336 4.275976 2.156278 1.111807 4.754751 4.375665 4.415946 2.159350 4.796477 5.919269 3.800223 3.199843 5.194060 4.651951 2.891862 3.809311 4.279364 2.404618 2.490222 0.000000 4.584405 4.384741 6.416446 3.001915 3.068870 2.192870 1.102687 4.393257 2.923611 2.722379 2.172059 3.321254 5.178950 2.742490 2.690268 5.233581 2.892467 3.518527 3.383146 2.985105 3.083679 2.449751 1.773280 0.000000 2.849989 2.443487 4.885287 2.777402 2.198550 3.721626 3.625746 3.898903 1.097824 2.110489 3.215154 2.631457 3.845593 3.323052 3.040483 5.171880 3.533092 4.025144 2.344139 3.125092 4.460324 4.448228 4.726310 3.522117 0.000000 5.700095 2.123657 8.021679 5.614785 4.697044 5.771362 4.796060 6.957244 3.364517 2.170030 4.526326 1.113641 6.955252 2.183517 3.523906 8.195337 2.640825 5.906437 5.545707 4.847628 6.705017 6.157979 5.544342 4.019397 3.638261 0.000000 5.904594 3.378648 8.035804 4.791683 4.490516 4.294346 2.910680 6.281584 3.574752 2.680043 2.833752 2.176005 6.816892 1.106587 2.183545 7.269693 2.960456 4.300333 4.817112 4.541960 5.077326 4.679585 3.328418 2.231033 3.933043 2.514179 0.000000 6.720927 2.694789 8.873522 5.768542 5.481616 5.515679 4.150069 7.272954 4.247203 3.448189 3.395626 2.165820 7.700973 1.106074 2.142303 8.317761 4.164352 4.578590 5.469404 5.797811 6.169692 6.124733 4.614857 3.758346 4.190590 2.402484 1.776231 0.000000 6.055882 2.923142 7.852486 4.716588 4.963857 4.614409 3.532527 6.127390 3.943286 3.937600 2.108171 3.132697 6.727545 2.209123 1.098608 7.030949 5.133068 2.648024 4.049121 5.631870 4.947368 5.547204 4.105985 3.776148 3.421307 4.008544 3.080439 2.387339 0.000000 4.515480 7.861822 4.115389 2.935724 4.265286 2.957689 4.447423 2.151255 5.452389 6.470143 5.134599 7.505576 3.513750 7.297551 6.369368 1.095365 6.915455 4.834627 3.394869 4.495700 2.396883 3.046817 4.736587 5.140812 5.619702 8.471549 7.232461 8.314077 6.957450 0.000000 4.061021 8.380739 2.756309 3.572704 4.447952 4.228861 5.773197 2.124099 5.791101 6.946694 6.412243 8.144547 2.713380 8.275318 7.479978 1.096111 7.377238 6.236198 4.050750 4.682914 4.013080 4.210617 6.272819 6.263060 5.962857 9.072780 8.291097 9.329907 8.035367 1.876728 0.000000 5.044643 4.274068 7.195285 4.606840 3.758252 4.320832 3.562028 5.823109 3.260775 2.186649 4.261674 2.844449 6.067694 3.075920 4.055807 6.873601 1.109334 5.754596 5.085013 3.288008 5.366313 4.219228 4.099421 2.465658 4.161955 2.855215 2.382150 3.871391 5.051824 7.046458 7.749748 0.000000 3.746829 4.667352 5.816208 4.029485 2.793076 4.208973 4.090996 4.907311 2.758692 2.195190 4.914161 3.528081 4.818014 4.243299 4.927895 6.024288 1.101598 6.254903 4.692396 2.076157 5.314207 3.965137 4.834112 3.164639 3.841374 3.705827 3.850997 5.175235 5.878861 6.435587 6.734264 1.786837 0.000000 4.919055 4.006647 7.162048 5.303337 4.030905 5.489021 4.950805 6.363825 3.317541 2.159898 5.396983 2.820774 6.183649 3.817451 4.945429 7.570402 1.107158 6.854178 5.696557 3.649449 6.581543 5.446901 5.681814 3.933631 4.180448 2.475532 3.534789 4.464667 5.760564 7.967935 8.317881 1.774102 1.780877 0.000000 5.107146 5.310386 6.031848 3.002620 4.257049 2.835237 2.904738 3.914075 4.294131 5.089320 2.198492 5.316282 5.017639 4.665015 3.252423 4.302517 6.126778 1.107801 2.288148 4.994335 2.435778 3.911789 3.357183 3.878940 3.886610 6.394968 5.014476 5.392492 3.411675 3.981565 5.286942 6.122788 6.313056 7.109336 0.000000 6.482120 5.935139 7.563620 4.193642 5.361159 3.370096 2.832540 5.244140 5.277327 5.702085 2.178388 5.701328 6.478966 4.603892 3.237869 5.499259 6.525494 1.108804 3.766357 5.865897 2.896628 4.265941 2.704288 3.853023 5.039724 6.657432 4.739476 5.154506 3.445517 4.922792 6.538026 6.216903 6.833350 7.507549 1.774813 0.000000 6.287095 4.862488 7.522997 4.404346 5.322026 4.145080 3.529470 5.537689 4.865438 5.342281 2.180722 5.047097 6.477873 4.120698 2.608551 6.062840 6.487679 1.103301 3.604731 6.069166 3.942049 5.204365 3.857947 4.342270 4.294915 6.049414 4.665454 4.514706 2.278113 5.752743 7.049317 6.377884 6.952419 7.341368 1.785161 1.789343 0.000000 4.855047 0.991346 6.984817 5.242018 4.358176 5.956196 5.383023 6.374335 2.914076 2.667783 4.730727 2.017245 6.091503 3.300639 3.796683 7.676284 3.924760 5.712939 4.828852 4.975120 6.759382 6.593670 6.369633 4.967251 2.521626 2.438038 4.143685 3.609420 3.847844 8.128678 8.430045 4.582047 4.657127 3.942323 5.909553 6.718684 5.638066 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H20O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.015495"
                                 y3="-1.736653"
                                 z3="-0.401825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.910693"
                                 y3="-1.381714"
                                 z3="-1.66994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.287216"
                                 y3="-1.437376"
                                 z3="-0.840698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.365805"
                                 y3="0.557251"
                                 z3="0.082077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.935912"
                                 y3="-0.9336"
                                 z3="0.299015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.820271"
                                 y3="1.579172"
                                 z3="1.103954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.735472"
                                 y3="1.719283"
                                 z3="1.185794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.878467"
                                 y3="0.435516"
                                 z3="-0.004671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.411141"
                                 y3="-1.197953"
                                 z3="-0.282998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.523747"
                                 y3="-1.55087"
                                 z3="0.418921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.443974"
                                 y3="1.964199"
                                 z3="-0.145952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.889236"
                                 y3="-1.281236"
                                 z3="-0.204343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.202622"
                                 y3="-0.963325"
                                 z3="-0.45751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.326608"
                                 y3="0.184937"
                                 z3="0.136179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.544342"
                                 y3="1.275123"
                                 z3="-0.577194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.847763"
                                 y3="1.34861"
                                 z3="0.246303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.562229"
                                 y3="-2.027611"
                                 z3="1.856972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.890791"
                                 y3="3.108485"
                                 z3="-0.983951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.993398"
                                 y3="0.838054"
                                 z3="-0.926399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.004998"
                                 y3="-1.202124"
                                 z3="1.369104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.249653"
                                 y3="2.568495"
                                 z3="0.850411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.202983"
                                 y3="1.327059"
                                 z3="2.11319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.933092"
                                 y3="2.581601"
                                 z3="1.859193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.157535"
                                 y3="0.831234"
                                 z3="1.684945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.542468"
                                 y3="-0.886809"
                                 z3="-1.327584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.644172"
                                 y3="-1.973182"
                                 z3="0.23324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.278093"
                                 y3="0.303414"
                                 z3="1.235335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.391359"
                                 y3="0.278022"
                                 z3="-0.148496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.942848"
                                 y3="1.539412"
                                 z3="-1.566276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.622856"
                                 y3="2.366885"
                                 z3="0.581501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.900792"
                                 y3="1.073953"
                                 z3="0.115331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.073264"
                                 y3="-1.300144"
                                 z3="2.520492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.561347"
                                 y3="-2.220237"
                                 z3="2.274883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.138397"
                                 y3="-2.970494"
                                 z3="1.926247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.158108"
                                 y3="2.936008"
                                 z3="-1.295859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.894137"
                                 y3="4.055747"
                                 z3="-0.407644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.490667"
                                 y3="3.263263"
                                 z3="-1.896895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.561362"
                                 y3="-2.272102"
                                 z3="-1.930599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a38" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C15H20O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1586999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,12-14,16H,3-4,6-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,7,15,6,14,9,11,10,8,4,12,5,13,2,3,1/CRV:3.3,5.3,8.3,9.3,10.3,11.3,15.3,17.1/rA:38OOO1CCCCC3C3C3C3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s4;s5;s9;s7;s2s10;s1s3s8;s12;s11s14;s8;s10;s11;s4;s5;s6;s6;s7;s7;s9;s12;s14;s14;s15;s16;s16;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6223691 0.3039457 0.2435891</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= 11026 NPrTT= 55716 LenC2= 10199 LenP2D= 33602.</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= 220 RedAO= T EigKep= 1.23D-03 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 217 217 217 217 217 MxSgAt= 38 MxSgA2= 38.</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">-807.765363707530</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.891767606452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126403898922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.957976840636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066209234184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.286999233213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.670977607423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.098379818151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.811380584938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.130971123854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032591305703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.153792826059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022821702205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.155015775155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001222949096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.155092194335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076419180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.155119703100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027508765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.155121526024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001822924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.155032828957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000088697067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.155033440753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000611795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.155033240301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000200452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.155033692332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000452031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.155033725807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.155033727735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.155033728118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.155033728119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.155033728123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-808.155033728</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.041098884236e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.633066851087e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.646019371572e+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=301063859.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166834 IEndB=      166834 NGot=   402653184 MDV=   106986146</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   106986146 LenY=   106937305</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=  24310 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 402652580 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=300908126.</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= 24310 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.47D+02 7.48D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.22D+02 1.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 3.61D-01 5.39D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.30D-04 1.10D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.44D-08 1.17D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.58D-12 1.30D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 6.43D-16 1.92D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 526 with 117 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 170.30 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">217.746 20.563 164.088 -4.532 1.765 129.054</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">380.912 55.979 284.143 -14.358 14.419 234.360</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">PT3189.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-25T09:56:13.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.79820 -18.76593 -18.75567 -10.02192 -9.97094 -9.96466 -9.93614 -9.93139 -9.92392 -9.91913 -9.91693 -9.91362 -9.90921 -9.90870 -9.90838 -9.90564 -9.89693 -9.89408 -0.99668 -0.93522 -0.93261 -0.77513 -0.75411 -0.74034 -0.71293 -0.67731 -0.67435 -0.63679 -0.62262 -0.60172 -0.58305 -0.55612 -0.52614 -0.49950 -0.49017 -0.47354 -0.46490 -0.44353 -0.43735 -0.43173 -0.41313 -0.40798 -0.39733 -0.39242 -0.38249 -0.37788 -0.37631 -0.37221 -0.36330 -0.35666 -0.35437 -0.33910 -0.33747 -0.33339 -0.32726 -0.32298 -0.31687 -0.30727 -0.29509 -0.28904 -0.27771 -0.25161 -0.24951 -0.23484 -0.22560 -0.21449 -0.20830</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.08923 -0.04554 -0.01977 0.01841 0.04300 0.05439 0.05898 0.07446 0.08206 0.08716 0.09777 0.10289 0.10727 0.11380 0.11723 0.11928 0.12348 0.13302 0.13939 0.14612 0.14807 0.14979 0.15944 0.16171 0.16725 0.17352 0.17544 0.18334 0.18813 0.19200 0.19802 0.20130 0.20904 0.21212 0.22292 0.23501 0.24391 0.24598 0.26176 0.26610 0.27672 0.27776 0.28571 0.29215 0.29818 0.30328 0.30900 0.31800 0.32839 0.33234 0.33616 0.34041 0.34702 0.35594 0.36175 0.37194 0.37723 0.37990 0.38029 0.39441 0.40780 0.41506 0.42070 0.43679 0.45429 0.45764 0.46120 0.47212 0.47794 0.48542 0.49475 0.50555 0.51246 0.52497 0.53598 0.54123 0.54685 0.56300 0.56786 0.57665 0.61088 0.61504 0.62059 0.64565 0.66111 0.69942 0.73193 0.73813 0.74512 0.77452 0.79796 0.80461 0.81503 0.83612 0.84330 0.86143 0.86443 0.88939 0.89496 0.90599 0.92247 0.94417 0.94672 0.95975 0.98680 1.01072 1.02727 1.03536 1.04664 1.05634 1.06743 1.08018 1.08524 1.10016 1.11448 1.13287 1.13807 1.15396 1.17428 1.19473 1.20978 1.22943 1.24186 1.25414 1.28218 1.31455 1.33054 1.33411 1.39065 1.41145 1.43571 1.50760 1.67924 1.72017 1.80688 22.33731 22.42432 22.43654 22.52794 22.56320 22.58829 22.60560 22.62057 22.64361 22.65564 22.66587 22.67948 22.71185 22.74268 22.75500 41.52011 41.52980 41.56481</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.230248 -0.446684 -0.207228 -0.158653 -0.168939 -0.431894 -0.577446 0.282979 -0.258498 0.287410 0.491832 -0.158280 0.090294 -0.520739 -0.316568 -0.689096 -0.834668 -0.848120 0.254758 0.229279 0.199983 0.216574 0.208863 0.227322 0.274572 0.196058 0.213965 0.234457 0.232858 0.224338 0.257744 0.226244 0.235732 0.238351 0.221951 0.222249 0.235791 0.343458</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.230248 -0.103227 -0.207228 0.096105 0.060340 -0.015336 -0.141261 0.282979 0.016074 0.287410 0.491832 0.037778 0.090294 -0.072317 -0.083710 -0.207014 -0.134341 -0.168129</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.51049466e+00 1.15958527e+00 1.34921101e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.17745505e+02 2.05626701e+01 1.64088265e+02 -4.53155757e+00 1.76548051e+00 1.29054468e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.4205 -6.3637 -0.0010 -0.0005 -0.0005 11.1283 52.5566 59.9568 94.2169</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="108">52.5388 59.9514 94.2063 104.3384 119.2228 139.9169 148.0604 167.7760 186.3316 196.1321 221.8946 226.4472 251.3723 288.8789 309.2572 317.5577 333.9758 345.7083 369.9801 383.2166 392.8526 412.3070 447.2590 464.8960 514.0628 526.1900 554.7720 564.6066 613.3298 621.1563 663.9121 696.3856 714.7639 771.7983 786.1422 808.3884 813.2071 851.6094 878.9130 888.1201 894.4760 920.3089 936.5971 958.3020 971.8252 975.5828 980.2653 995.9583 1023.9982 1037.8496 1045.3758 1046.4640 1062.1420 1099.9824 1102.1329 1144.3489 1150.9807 1181.0705 1189.5053 1198.9200 1201.9365 1229.2421 1242.6305 1253.1764 1269.8753 1290.2537 1298.2601 1316.7436 1330.0708 1338.2616 1342.0223 1350.5079 1372.8159 1384.0903 1396.5410 1403.1205 1417.9243 1457.0355 1461.0333 1464.1985 1465.6230 1468.6455 1474.0647 1479.8114 1667.3631 1673.7500 1682.2659 1691.9047 2933.5753 2951.1071 2956.0633 2957.8705 2962.0064 2981.4415 2995.1497 3021.7239 3025.7113 3030.5877 3031.6022 3047.3950 3069.6342 3080.0176 3095.8903 3098.5159 3108.8686 3117.6380 3206.4663 3553.3020</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">4.8706 3.9578 3.3367 5.0292 3.3852 1.3698 3.1188 5.4874 1.5398 2.7174 2.2061 2.9949 2.8179 3.1881 2.4402 2.5438 2.2087 1.6561 2.6675 2.7036 3.1763 3.3599 3.2799 3.0521 3.8077 2.6883 3.2193 3.3436 2.9570 4.2454 2.6685 3.0531 2.6666 3.0782 2.1911 2.2295 2.3694 1.7034 2.8905 2.9731 2.1792 2.0092 1.9581 2.0677 1.5870 1.8008 2.3886 1.8143 2.1417 1.6496 1.8391 3.0748 2.4110 2.4827 2.6322 1.6355 2.1611 1.3498 1.4051 1.3493 1.4210 1.5305 1.9134 1.6945 1.2152 1.4815 1.4159 1.2649 1.2824 1.4772 1.3391 1.4538 1.5418 1.5781 1.2235 1.2488 1.1717 1.0762 1.0778 1.0786 1.0660 1.0577 1.0624 1.0769 6.7037 7.2236 9.1489 7.7391 1.0834 1.0680 1.0797 1.0390 1.0417 1.0608 1.0607 1.0879 1.0963 1.0983 1.0944 1.1009 1.0907 1.0978 1.0955 1.0616 1.0899 1.0888 1.1151 1.0658</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0079 0.0084 0.0174 0.0323 0.0283 0.0158 0.0403 0.0910 0.0315 0.0616 0.0640 0.0905 0.1049 0.1568 0.1375 0.1511 0.1451 0.1166 0.2151 0.2339 0.2888 0.3365 0.3866 0.3887 0.5929 0.4385 0.5838 0.6280 0.6554 0.9651 0.6930 0.8723 0.8026 1.0803 0.7978 0.8584 0.9232 0.7279 1.3156 1.3817 1.0273 1.0026 1.0120 1.1188 0.8831 1.0098 1.3523 1.0603 1.3231 1.0469 1.1842 1.9839 1.6026 1.7699 1.8838 1.2619 1.6868 1.1093 1.1714 1.1427 1.2095 1.3626 1.7408 1.5679 1.1546 1.4532 1.4060 1.2922 1.3367 1.5587 1.4210 1.5622 1.7120 1.7812 1.4060 1.4486 1.3880 1.3462 1.3556 1.3625 1.3492 1.3442 1.3601 1.3894 10.9805 11.9229 15.2549 13.0524 5.4932 5.4801 5.5586 5.3559 5.3846 5.5556 5.6065 5.8525 5.9132 5.9430 5.9260 6.0234 6.0550 6.1360 6.1866 6.0050 6.2065 6.2352 6.7551 7.9286</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">4.5848 0.3061 0.2433 0.2551 2.8862 0.3299 3.2898 0.0533 0.8804 0.9963 0.4810 0.3419 4.5344 7.7828 2.3345 4.3407 28.6984 83.2666 44.9545 6.2702 13.7449 2.2587 12.0662 20.7232 5.3008 7.6169 8.8028 2.8529 4.6562 4.2833 5.7345 10.1105 4.8394 6.6192 6.4310 8.7644 3.4858 17.1561 102.2166 5.4084 97.5378 41.4222 12.4722 8.4411 61.2790 6.7193 6.3955 10.4114 52.3109 9.0576 86.2873 96.6315 11.7234 6.4062 11.4959 2.2904 7.8428 8.7574 16.5491 6.1752 4.2504 24.4901 41.0225 15.5234 12.4932 26.3982 17.7997 1.0764 16.9270 0.6166 0.7701 8.1536 0.9299 6.2268 20.3648 23.8868 28.4154 1.8473 12.3743 23.8704 6.4842 11.2740 24.5314 0.9428 4.6412 80.9368 216.2415 32.1210 70.1437 29.2666 2.8717 32.8241 32.1955 45.5305 49.1938 15.9090 29.3026 32.2197 19.9091 18.6793 38.9422 20.1703 22.7659 4.8582 27.5124 2.3377 3.8401 6.4324</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12312">0.02 -0.04 0.14 0.00 0.11 -0.05 0.05 -0.10 0.24 0.00 0.01 -0.07 -0.01 0.03 0.00 0.04 0.03 -0.07 0.04 -0.01 0.02 0.00 0.01 -0.10 0.01 0.01 -0.04 0.00 -0.03 -0.06 -0.03 0.02 0.06 0.00 0.00 -0.05 0.02 -0.05 0.11 0.00 -0.03 0.06 -0.04 0.02 0.08 0.00 0.08 -0.30 0.00 -0.12 -0.09 -0.10 0.06 0.08 -0.03 0.00 -0.06 -0.08 0.11 0.03 0.00 0.04 -0.11 0.10 0.06 -0.08 0.05 -0.04 0.06 0.08 -0.04 0.01 0.01 0.06 -0.02 0.01 -0.04 -0.10 0.06 -0.09 0.07 -0.01 -0.02 0.12 -0.09 0.06 0.11 -0.01 0.13 -0.47 -0.01 0.07 -0.30 -0.01 -0.16 -0.05 0.00 -0.14 -0.10 0.01 -0.13 -0.15 -0.11 0.08 0.00 -0.07 0.04 0.12 -0.15 0.10 0.12 -0.01 0.12 -0.12 -0.02 0.04 -0.09 -0.10 0.05 0.05 0.03 -0.06 0.10 0.05 0.04 -0.06 0.00 0.06 -0.08 0.03 0.08 -0.11 0.03 0.04 -0.07 0.05 -0.02 0.06 -0.02 0.08 -0.06 0.02 0.00 -0.04 -0.05 0.00 -0.04 -0.02 0.00 0.05 0.02 -0.02 0.03 -0.01 -0.02 0.12 -0.08 -0.01 0.06 0.07 -0.09 0.23 0.10 -0.11 -0.07 -0.11 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                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="38">15.99491 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">248.14124</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">2899.79231 5937.71024 7408.95726</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99963 0.02719 3.0E-4 -0.02717 0.99921 -0.029 -0.00108 0.02898 0.99958</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.02987 0.01459 0.01169</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.62237 0.30395 0.24359</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">830598.7</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="108">75.59 86.26 135.54 150.12 171.53 201.31 213.03 241.39 268.09 282.19 319.26 325.81 361.67 415.63 444.95 456.89 480.52 497.40 532.32 551.36 565.23 593.22 643.51 668.88 739.62 757.07 798.19 812.34 882.44 893.70 955.22 1001.94 1028.38 1110.44 1131.08 1163.09 1170.02 1225.27 1264.56 1277.81 1286.95 1324.12 1347.55 1378.78 1398.24 1403.64 1410.38 1432.96 1473.30 1493.23 1504.06 1505.63 1528.18 1582.63 1585.72 1646.46 1656.00 1699.29 1711.43 1724.98 1729.32 1768.60 1787.87 1803.04 1827.07 1856.38 1867.90 1894.50 1913.67 1925.46 1930.87 1943.08 1975.17 1991.39 2009.31 2018.77 2040.07 2096.35 2102.10 2106.65 2108.70 2113.05 2120.85 2129.12 2398.96 2408.15 2420.40 2434.27 4220.76 4245.98 4253.11 4255.71 4261.66 4289.62 4309.35 4347.58 4353.32 4360.33 4361.79 4384.52 4416.51 4431.45 4454.29 4458.07 4472.96 4485.58 4613.38 5112.40</array>
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               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.316358</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.334212</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.335156</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.272155</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-807.838675</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-807.820822</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-807.819877</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-807.882879</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">209.721</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">70.738</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">132.598</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.427</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.211</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">207.944</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">64.776</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">56.960</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.719</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.973</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.459</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.953</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.571</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.946</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.372</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.933</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.113</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.615</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.913</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.805</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.617</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.905</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.697</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.625</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.882</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.460</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.632</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.859</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.264</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.636</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.845</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.169</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.648</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.808</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.944</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.650</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.801</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.907</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.663</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.760</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.721</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.685</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.694</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.481</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.699</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.656</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.366</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.704</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.640</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.323</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.608</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.584</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.186</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.534</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.080</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.506</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.026</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.485</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.989</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.776</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.444</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.367</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.804</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.752</scalar>
                        </list>
                        <list>
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                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.534</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.920</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.850121</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.606718</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.212530</scalar>
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               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000281981</scalar>
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               <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">-3.8393 2.9474 3.4294</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9319</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">18.7417 2.6135 -3.3188</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.1594 6.5562 5.6032 18.7417 2.6135 -3.3188</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-72.1067 -1.5731 -5.6861 -29.6486 40.6545 39.9974 -3.7560 -7.6463 -0.1222 -6.4886</array>
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.62E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.907E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3163583</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.334212</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H20O3)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.557432 -1.1093469 -1.3380424</array>
                  <array dataType="xsd:double"
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                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1586999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,12-14,16H,3-4,6-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,16,7,15,6,14,9,11,10,8,4,12,5,13,2,3,1/CRV:3.3,5.3,8.3,9.3,10.3,11.3,15.3,17.1/rA:38OOO1CCCCC3C3C3C3CC3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s4;s5;s9;s7;s2s10;s1s3s8;s12;s11s14;s8;s10;s11;s4;s5;s6;s6;s7;s7;s9;s12;s14;s14;s15;s16;s16;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
