<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257279</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Feb-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="2.87344"
                        y3="2.14817"
                        z3="-1.01794"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.91503"
                        y3="-1.02749"
                        z3="-0.43553"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.67479"
                        y3="0.06114"
                        z3="0.41507"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.28203"
                        y3="0.4245"
                        z3="-0.35066"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.63857"
                        y3="1.1320"
                        z3="-0.02234"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.05887"
                        y3="1.02592"
                        z3="0.34471"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.54368"
                        y3="-1.03569"
                        z3="-0.06298"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.22374"
                        y3="0.69285"
                        z3="-0.42535"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.7239"
                        y3="0.06875"
                        z3="-0.30359"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.0295"
                        y3="-1.29588"
                        z3="-0.17605"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.46197"
                        y3="-0.83447"
                        z3="-0.60107"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.64846"
                        y3="-1.99074"
                        z3="0.2394"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.81967"
                        y3="-1.74439"
                        z3="0.44337"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.73627"
                        y3="1.74188"
                        z3="1.37021"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.48732"
                        y3="1.18941"
                        z3="0.23211"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.08286"
                        y3="-3.41103"
                        z3="0.45253"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.5099"
                        y3="0.09693"
                        z3="0.12726"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.72968"
                        y3="2.37004"
                        z3="0.79065"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.15058"
                        y3="0.52515"
                        z3="-1.46413"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.00825"
                        y3="0.66621"
                        z3="1.39056"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.16208"
                        y3="2.12696"
                        z3="0.41104"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.15794"
                        y3="1.15865"
                        z3="-1.4440"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.58252"
                        y3="0.16263"
                        z3="0.37827"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.12829"
                        y3="0.22754"
                        z3="-1.32338"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.39969"
                        y3="-1.84453"
                        z3="0.71061"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.24769"
                        y3="-1.93863"
                        z3="-1.04959"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.26507"
                        y3="-1.18069"
                        z3="-1.63534"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.38526"
                        y3="-2.70565"
                        z3="0.43754"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.98199"
                        y3="-1.33676"
                        z3="1.46487"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.60683"
                        y3="0.97345"
                        z3="2.1431"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.72007"
                        y3="2.20386"
                        z3="1.52566"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.98566"
                        y3="2.51713"
                        z3="1.5494"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.36099"
                        y3="2.95418"
                        z3="-0.84055"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.81164"
                        y3="-3.4899"
                        z3="1.27145"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.55717"
                        y3="-3.82098"
                        z3="-0.45048"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.24911"
                        y3="-4.07905"
                        z3="0.70348"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.99744"
                        y3="3.16357"
                        z3="0.85838"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.69383"
                        y3="2.62566"
                        z3="1.22237"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a18 a38" 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/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,18,14,10,9,13,6,12,15,7,8,4,11,17,5,3,1,2/CRV:2.3,8.3,9.3,10.3,14.3,16.1/rA:38OOO1CCCC3CCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s5;s7s9;s2s8;s7;s11s12;s5;s8;s12;s2s3s15;s15;s4;s6;s6;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s14;s1;s16;s16;s16;s18;s18;/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-5553.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=000257279.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000257279</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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 16 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">5 33 11 17 17 5 6 7 19 9 14 8 20 21 10 12 11 15 22 10 23 24 25 26 13 27 13 16 28 29 30 31 32 17 18 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4419 0.9715 1.4751 1.391 1.2004 1.5648 1.5302 1.5111 1.1257 1.5452 1.5234 1.5326 1.108 1.1079 1.5127 1.3435 1.5557 1.5085 1.122 1.5364 1.1004 1.1085 1.1064 1.1063 1.5269 1.1083 1.5026 1.5004 1.1153 1.1117 1.0975 1.0979 1.0939 1.5001 1.3284 1.0991 1.0993 1.0974 1.0819 1.0869</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">5 11 5 5 5 6 6 7 1 1 1 4 4 9 4 4 4 8 8 20 4 4 10 6 6 6 11 11 15 5 5 5 10 10 23 7 7 7 9 9 25 2 2 2 8 8 13 7 7 13 11 11 11 12 12 28 5 5 5 30 30 31 8 8 17 12 12 12 34 34 35 2 2 3 15 15 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">33 17 6 7 19 7 19 19 4 9 14 9 14 14 8 20 21 20 21 21 10 12 12 11 15 22 15 22 22 10 23 24 23 24 24 9 25 26 25 26 26 8 13 27 13 27 27 13 16 16 12 28 29 28 29 29 30 31 32 31 32 32 17 18 18 34 35 36 35 36 36 3 15 15 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">111.8834 111.1547 114.8301 104.2916 105.5656 115.5761 108.7241 107.1532 108.3601 104.1731 109.7916 105.0471 115.3667 113.3794 110.8066 110.4724 110.0821 110.6713 108.9068 105.7705 108.788 127.9082 123.3026 113.4687 114.2348 108.4726 104.1302 108.3002 107.9481 106.1765 112.1213 108.9732 112.1462 111.622 105.8537 107.2994 110.7342 110.652 110.838 111.1833 106.1816 105.4632 105.0474 103.8184 116.3193 112.6362 112.1756 124.4072 120.7938 114.7583 114.5738 107.2607 110.4008 110.6999 109.1174 104.287 110.8466 110.8149 112.9218 107.4916 107.4523 107.0654 107.5069 128.9511 123.5254 111.4529 111.176 112.875 107.4093 106.8401 106.7758 119.202 108.9936 131.7937 123.6923 122.5396 113.768</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="122">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">33 33 33 17 17 17 11 11 6 6 6 7 7 7 19 19 19 5 5 5 7 7 7 19 19 19 5 5 6 6 19 19 1 1 1 4 4 4 14 14 14 1 1 1 4 4 4 9 9 9 4 4 4 20 20 20 21 21 21 4 4 4 12 12 12 4 4 10 10 6 6 6 15 15 15 22 22 22 6 6 11 11 22 22 5 5 5 23 23 23 24 24 24 2 2 2 8 8 8 27 27 27 7 7 7 16 16 16 7 7 7 13 13 13 8 8 18 18 8 8 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 1 1 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">5 5 5 11 11 11 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">4 9 14 8 13 27 3 15 1 9 14 1 9 14 1 9 14 8 20 21 8 20 21 8 20 21 10 12 10 12 10 12 10 23 24 10 23 24 10 23 24 30 31 32 30 31 32 30 31 32 11 15 22 11 15 22 11 15 22 9 25 26 9 25 26 13 16 13 16 2 13 27 2 13 27 2 13 27 17 18 17 18 17 18 7 25 26 7 25 26 7 25 26 12 28 29 12 28 29 12 28 29 11 28 29 11 28 29 34 35 36 34 35 36 2 3 2 3 37 38 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">79.4499 -169.0847 -47.3594 -14.5545 108.8624 -133.1928 -174.6879 6.3676 -92.3105 156.8124 31.2062 140.1908 29.3137 -96.2924 27.4295 -83.4476 150.9462 156.8399 -80.1383 36.3092 -81.6264 41.3955 157.843 38.8685 161.8903 -81.6622 -24.0798 156.3161 -151.117 29.2789 87.5391 -92.0651 -137.6948 99.5114 -17.3339 -23.8474 -146.6412 96.5135 102.9881 -19.8057 -136.6511 -177.3423 -58.0779 62.0298 59.8992 179.1637 -60.7286 -61.2978 57.9666 178.0743 57.8527 177.016 -62.5415 -65.0541 54.1092 174.5517 179.0791 -61.7575 58.6849 9.4696 130.553 -111.9872 -170.9041 -49.8207 67.6391 -4.4966 177.9504 175.9518 -1.6011 141.3249 25.3895 -106.1024 16.5221 -99.4133 129.0947 -98.1834 145.8812 14.3893 -137.4248 44.0399 -13.1138 168.3509 101.8407 -76.6945 9.3606 -111.6574 130.4832 132.1387 11.1207 -106.7387 -109.2682 129.7139 11.8545 164.9885 41.6838 -71.3496 -78.8441 157.8512 44.8178 52.8617 -70.4429 176.5236 44.8127 166.251 -79.5326 -137.5021 -16.0637 98.1526 59.1178 -60.6824 179.3579 -118.6591 121.5408 1.5811 4.8213 -173.9428 -176.5451 4.6907 -1.0049 178.8538 -179.3292 0.5295</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">228</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= 10175 LenP2D= 33648.</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= 8.44D-04 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 23 out of a maximum of 228</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">0.00163 0.00210 0.00434 0.00490 0.00541 0.00753 0.00901 0.00996 0.01072 0.01160 0.01465 0.01642 0.02451 0.02894 0.02948 0.03043 0.03118 0.03293 0.03825 0.03835 0.04064 0.04422 0.04690 0.04890 0.04926 0.05104 0.05497 0.05528 0.05657 0.05669 0.05715 0.06059 0.06142 0.06396 0.06540 0.06783 0.06936 0.07066 0.07276 0.07472 0.08023 0.08320 0.08500 0.08568 0.09401 0.09886 0.10466 0.12109 0.12752 0.14754 0.15127 0.15869 0.15946 0.15994 0.16024 0.16044 0.16087 0.16129 0.16285 0.16697 0.17571 0.19040 0.20740 0.22509 0.23492 0.24565 0.24931 0.25046 0.25651 0.26286 0.26617 0.27801 0.28472 0.28609 0.29054 0.29849 0.30228 0.30627 0.30970 0.31193 0.31490 0.31587 0.31892 0.32124 0.32451 0.32778 0.32791 0.32832 0.32913 0.32977 0.33037 0.33526 0.33693 0.33815 0.33926 0.33969 0.34001 0.34417 0.34672 0.35114 0.35210 0.35837 0.38977 0.44397 0.52755 0.57521 0.59515 0.98745</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.13241474D-07.</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">0.00116303 0.00000088</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000064 0.00000035</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="239">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="239">2.79236 1.87374 2.84906 2.67706 2.35041 2.96891 2.91453 2.90215 2.10560 2.91844 2.91325 2.91439 2.09004 2.09900 2.91092 2.57936 2.95030 2.87271 2.09918 2.93099 2.08452 2.08891 2.09421 2.08942 2.90701 2.08177 2.89397 2.87351 2.09140 2.09839 2.08808 2.08639 2.09210 2.84148 2.56083 2.08220 2.09508 2.09419 2.07017 2.07150 1.90047 1.91707 2.01643 1.80491 1.80918 2.03030 1.88576 1.90273 1.94504 1.87030 1.92136 1.77777 1.97865 1.96419 1.95935 1.92523 1.91050 1.92140 1.88189 1.86241 1.88179 2.22788 2.17236 1.99627 2.02843 1.88619 1.79113 1.86971 1.88330 1.82334 1.96176 1.87866 1.97717 1.93869 1.88242 1.83689 1.93013 1.95970 1.93000 1.95083 1.85789 1.82660 1.88507 1.84040 2.01773 1.96212 1.91925 2.17319 2.12915 1.98084 2.00610 1.86089 1.91140 1.89540 1.93788 1.84342 1.94252 1.91540 1.94841 1.89553 1.87468 1.88544 1.88811 2.26744 2.12758 1.97146 1.93568 1.93021 1.88196 1.88376 1.85608 2.13500 1.88699 2.26114 2.13651 2.09032 2.05636 1.34191 -3.01040 -0.86908 -0.37894 1.77993 -2.45186 -3.00225 0.14976 -1.37838 2.91553 0.80091 2.66627 0.67700 -1.43762 0.68100 -1.30828 2.86029 2.77978 -1.35358 0.69061 -1.38199 0.76783 2.81203 0.76354 2.91337 -1.32562 -0.40329 2.68794 -2.63319 0.45804 1.51333 -1.67862 -2.74667 1.38585 -0.68452 -0.70262 -2.85328 1.35953 1.42202 -0.72865 -2.79902 -3.12014 -1.02140 1.06849 0.97104 3.06978 -1.12352 -1.03508 1.06366 -3.12963 0.89044 2.97407 -1.19008 -1.26153 0.82210 2.94113 2.99621 -1.20334 0.91569 -0.02855 2.05616 -2.15464 -3.12178 -1.03707 1.03531 0.05865 -3.08769 -3.14110 -0.00425 2.65486 0.58378 -1.63974 0.44234 -1.62875 2.43091 -1.53855 2.67355 0.45003 -2.55832 0.59455 -0.36658 2.78628 1.60430 -1.52602 0.45967 -1.62513 2.59150 2.60032 0.51552 -1.55103 -1.56101 2.63738 0.57082 2.84750 0.74628 -1.24031 -1.39720 2.78477 0.79818 0.84760 -1.25362 3.04298 0.64911 2.73123 -1.53249 -2.48810 -0.40598 1.61349 0.12774 -1.98726 2.24110 -3.01812 1.15007 -0.90476 0.14900 -2.98117 -3.00277 0.15024 -0.01868 3.12383 3.13552 -0.00515</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000053 0.000013 0.006364 0.001163</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.213968e-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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 16 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">5 33 11 17 17 5 6 7 19 9 14 8 20 21 10 12 11 15 22 10 23 24 25 26 13 27 13 16 28 29 30 31 32 17 18 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4777 0.9915 1.5077 1.4166 1.2438 1.5711 1.5423 1.5357 1.1142 1.5444 1.5416 1.5422 1.106 1.1107 1.5404 1.3649 1.5612 1.5202 1.1108 1.551 1.1031 1.1054 1.1082 1.1057 1.5383 1.1016 1.5314 1.5206 1.1067 1.1104 1.105 1.1041 1.1071 1.5036 1.3551 1.1019 1.1087 1.1082 1.0955 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">5 11 5 5 5 6 6 7 1 1 1 4 4 9 4 4 4 8 8 20 4 4 10 6 6 6 11 11 15 5 5 5 10 10 23 7 7 7 9 9 25 2 2 2 8 8 13 7 7 13 11 11 11 12 12 28 5 5 5 30 30 31 8 8 17 12 12 12 34 34 35 2 2 3 15 15 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">33 17 6 7 19 7 19 19 4 9 14 9 14 14 8 20 21 20 21 21 10 12 12 11 15 22 15 22 22 10 23 24 23 24 24 9 25 26 25 26 26 8 13 27 13 27 27 13 16 16 12 28 29 28 29 29 30 31 32 31 32 32 17 18 18 34 35 36 35 36 36 3 15 15 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">108.8892 109.8402 115.5329 103.4138 103.6582 116.3275 108.0459 109.0184 111.4427 107.1602 110.0856 101.8588 113.3682 112.5398 112.2623 110.3073 109.4634 110.0879 107.8242 106.7084 107.8185 127.6481 124.467 114.3777 116.2205 108.0708 102.6242 107.1264 107.905 104.4699 112.4007 107.6393 113.2835 111.079 107.8545 105.2458 110.5881 112.2823 110.5808 111.7742 106.4492 104.6567 108.0066 105.4471 115.6076 112.4213 109.9649 124.5145 121.9912 113.4938 114.9409 106.6209 109.5151 108.5985 111.0325 105.62 111.2981 109.7446 111.6356 108.6057 107.4113 108.0276 108.1808 129.9147 121.9015 112.9564 110.9062 110.5929 107.8282 107.9316 106.3455 122.3264 108.1164 129.554 122.4128 119.7665 117.8207</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="121">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">33 33 33 17 17 17 11 11 6 6 6 7 7 7 19 19 19 5 5 5 7 7 7 19 19 19 5 5 6 6 19 19 1 1 1 4 4 4 14 14 14 1 1 1 4 4 4 9 9 9 4 4 4 20 20 20 21 21 21 4 4 4 12 12 12 4 4 10 10 6 6 6 15 15 15 22 22 22 6 6 11 11 22 22 5 5 5 23 23 23 24 24 24 2 2 2 8 8 8 27 27 27 7 7 7 16 16 16 7 7 7 13 13 13 8 8 18 18 8 8 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">5 5 5 11 11 11 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">4 9 14 8 13 27 3 15 1 9 14 1 9 14 1 9 14 8 20 21 8 20 21 8 20 21 10 12 10 12 10 12 10 23 24 10 23 24 10 23 24 30 31 32 30 31 32 30 31 32 11 15 22 11 15 22 11 15 22 9 25 26 9 25 26 13 16 13 16 2 13 27 2 13 27 2 13 27 17 18 17 18 17 18 7 25 26 7 25 26 7 25 26 12 28 29 12 28 29 12 28 29 11 28 29 11 28 29 34 35 36 34 35 36 2 3 2 3 37 38 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">76.8857 -172.4834 -49.7944 -21.7117 101.9827 -140.4814 -172.0163 8.5808 -78.9755 167.0475 45.8887 152.7661 38.7891 -82.3697 39.0182 -74.9588 163.8823 159.2697 -77.5545 39.5692 -79.1821 43.9937 161.1174 43.7479 166.9237 -75.9526 -23.1068 154.0078 -150.8709 26.2436 86.7074 -96.1781 -157.3725 79.4033 -39.2201 -40.2569 -163.4811 77.8955 81.4757 -41.7485 -160.3719 -178.7709 -58.5219 61.2201 55.6363 175.8853 -64.3727 -59.3058 60.9432 -179.3148 51.0184 170.4017 -68.1867 -72.2806 47.1028 168.5143 171.6701 -68.9465 52.465 -1.6359 117.8092 -123.4518 -178.865 -59.4198 59.3191 3.3605 -176.9114 -179.9719 -0.2437 152.1125 33.4481 -93.9504 25.344 -93.3204 139.2811 -88.1523 153.1833 25.7848 -146.5809 34.065 -21.0037 159.6421 91.9196 -87.4346 26.337 -93.113 148.4821 148.9871 29.5371 -88.8677 -89.4395 151.1105 32.7057 163.1497 42.7589 -71.0646 -80.0534 159.5557 45.7323 48.564 -71.8269 174.3497 37.1913 156.488 -87.8055 -142.5574 -23.2607 92.4459 7.3187 -113.8614 128.4056 -172.9255 65.8943 -51.8386 8.5373 -170.8082 -172.0462 8.6083 -1.0704 178.9823 179.6523</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.873439"
                                 y3="2.148167"
                                 z3="-1.017938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.915033"
                                 y3="-1.027487"
                                 z3="-0.435525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.674788"
                                 y3="0.061139"
                                 z3="0.415071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.282031"
                                 y3="0.424501"
                                 z3="-0.350655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.638566"
                                 y3="1.132002"
                                 z3="-0.022338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.058867"
                                 y3="1.025925"
                                 z3="0.344708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.543682"
                                 y3="-1.035687"
                                 z3="-0.062975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.223737"
                                 y3="0.692848"
                                 z3="-0.425352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.723903"
                                 y3="0.06875"
                                 z3="-0.303585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.0295"
                                 y3="-1.295878"
                                 z3="-0.176045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.461966"
                                 y3="-0.834467"
                                 z3="-0.601071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.64846"
                                 y3="-1.990742"
                                 z3="0.239404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.819671"
                                 y3="-1.744394"
                                 z3="0.443374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.736268"
                                 y3="1.741879"
                                 z3="1.370208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.487324"
                                 y3="1.18941"
                                 z3="0.232111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.082861"
                                 y3="-3.411026"
                                 z3="0.452534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.509903"
                                 y3="0.096925"
                                 z3="0.127261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.729683"
                                 y3="2.370042"
                                 z3="0.790647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.150578"
                                 y3="0.52515"
                                 z3="-1.464125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.008245"
                                 y3="0.666207"
                                 z3="1.390556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.162078"
                                 y3="2.126961"
                                 z3="0.411036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.157939"
                                 y3="1.15865"
                                 z3="-1.444003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.582524"
                                 y3="0.162627"
                                 z3="0.378271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.128289"
                                 y3="0.227544"
                                 z3="-1.323377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.399689"
                                 y3="-1.844532"
                                 z3="0.710606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.247685"
                                 y3="-1.938631"
                                 z3="-1.049591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.265071"
                                 y3="-1.180689"
                                 z3="-1.635343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.385258"
                                 y3="-2.705649"
                                 z3="0.437539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.981992"
                                 y3="-1.336764"
                                 z3="1.464866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.606829"
                                 y3="0.973454"
                                 z3="2.143103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.72007"
                                 y3="2.203859"
                                 z3="1.525662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.985656"
                                 y3="2.51713"
                                 z3="1.549404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.36099"
                                 y3="2.95418"
                                 z3="-0.840546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.81164"
                                 y3="-3.489896"
                                 z3="1.271454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.557171"
                                 y3="-3.820979"
                                 z3="-0.450475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.249107"
                                 y3="-4.079053"
                                 z3="0.703481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.997439"
                                 y3="3.163567"
                                 z3="0.858383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.69383"
                                 y3="2.625655"
                                 z3="1.222366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a18 a38" 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/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,18,14,10,9,13,6,12,15,7,8,4,11,17,5,3,1,2/CRV:2.3,8.3,9.3,10.3,14.3,16.1/rA:38OOO1CCCC3CCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s5;s7s9;s2s8;s7;s11s12;s5;s8;s12;s2s3s15;s15;s4;s6;s6;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s14;s1;s16;s16;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 6.628001 0.000000 7.961465 2.237266 0.000000 2.439031 4.441939 6.016815 0.000000 1.441865 5.972987 7.404270 1.564780 0.000000 3.322356 3.697208 4.831486 1.530154 2.607839 0.000000 3.580103 4.474260 6.332529 1.511082 2.428847 2.573155 0.000000 4.388162 2.412496 3.607647 2.521203 3.908025 1.532647 3.282950 0.000000 2.357449 6.730127 8.429385 2.468099 1.545173 3.843040 2.455817 4.988333 0.000000 3.548885 5.956243 7.845187 2.458422 2.463951 3.806128 1.512660 4.701831 1.536448 0.000000 5.278790 1.475149 3.486672 3.029394 4.584353 2.582342 3.060058 1.555738 5.272337 4.535065 0.000000 4.864361 3.752582 5.707718 2.565732 3.712218 3.075547 1.343498 3.338964 3.740948 2.514913 2.548974 0.000000 5.561162 2.382637 4.257074 3.122777 4.522162 2.907960 2.518748 2.618798 4.948687 3.924406 1.526884 1.502564 0.000000 2.426340 6.547310 7.659042 2.609916 1.523378 2.955117 3.345317 4.472823 2.564443 3.421235 5.305532 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0.000000 4.104020 6.259900 8.301198 3.152253 3.294702 4.571785 2.166182 5.225703 2.193829 1.106263 4.858103 2.901757 4.337056 4.434313 6.657156 3.018408 7.154961 7.594739 3.261888 4.831209 5.308808 5.399836 2.869821 2.354302 1.769252 0.000000 5.346937 2.045827 4.168034 3.273345 4.815465 3.246931 3.222183 2.230679 5.312677 4.537197 1.108312 2.798654 2.199366 5.795296 3.255558 3.853105 3.127034 4.542929 2.962189 3.761210 4.143063 2.349595 6.328784 5.582900 5.263473 4.613301 0.000000 6.619248 2.432834 4.298445 4.187305 5.579445 4.002344 3.408515 3.510050 5.860894 4.674829 2.141475 2.164800 1.115318 6.134929 4.053176 2.566981 3.530554 5.262585 4.526019 3.764813 5.074354 4.304031 6.621551 6.488732 4.869477 4.925854 2.576196 0.000000 5.759636 2.728330 4.085700 3.394697 4.627637 2.814328 2.967149 2.784006 5.219994 4.334320 2.179627 2.141919 1.111736 4.828298 3.188615 3.096933 3.199216 4.153240 4.073520 2.228362 3.796952 3.836609 5.864529 6.027962 4.475027 4.957308 3.117016 1.758372 0.000000 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2.151305 3.100881 5.758402 7.224856 6.873196 7.504028 1.763862 1.763306 0.000000 5.317619 4.481195 4.121866 4.440628 5.137652 3.010277 5.569755 2.889817 6.607709 6.799030 4.289640 5.826733 5.064331 4.969018 2.128262 7.271742 3.496624 1.081874 4.718612 3.236805 2.436839 3.166297 7.247900 7.134764 7.364230 7.562018 5.062370 5.916044 4.653164 5.257983 5.835770 4.093951 4.682532 7.677778 7.945580 7.584623 0.000000 6.955284 4.086634 2.861948 5.663803 6.624162 4.172787 6.518363 3.542891 7.993063 7.908043 4.503175 6.413487 5.288189 6.492232 2.121099 7.736339 2.761804 1.086876 5.924326 4.177471 3.971773 3.961360 8.676234 8.568389 8.400148 8.612730 5.343559 5.862445 4.807664 6.578437 7.432080 5.689929 6.405028 8.228765 8.481185 7.795454 1.816473 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7063120 0.2940832 0.2255115</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-9.96012 -9.93454 -9.93079 -9.91678 -9.91280 -9.90734 -9.90405 -9.90158 -9.89696 -9.89517 -9.89375 -9.88927 -9.88726 -1.02074 -0.95160 -0.94320 -0.79196 -0.76529 -0.73835 -0.71231 -0.68154 -0.67077 -0.64397 -0.61550 -0.60346 -0.59509 -0.55717 -0.52309 -0.51254 -0.49210 -0.47920 -0.46109 -0.44600 -0.43256 -0.42991 -0.41982 -0.40763 -0.40002 -0.39446 -0.38277 -0.37684 -0.37580 -0.37132 -0.36624 -0.35764 -0.35207 -0.34537 -0.34132 -0.32307 -0.31801 -0.31311 -0.31091 -0.30475 -0.29470 -0.28970 -0.28453 -0.26750 -0.25355 -0.24653 -0.22512 -0.21781 -0.19757</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.08622 -0.01673 0.02911 0.03810 0.04850 0.07275 0.07775 0.08459 0.08978 0.09363 0.10175 0.10977 0.11312 0.12379 0.12515 0.12807 0.13453 0.13686 0.14584 0.15231 0.15580 0.15861 0.16180 0.16432 0.16975 0.17526 0.18139 0.18624 0.19610 0.19886 0.21123 0.21566 0.22233 0.22582 0.23491 0.23802 0.24725 0.24888 0.26271 0.26423 0.27513 0.27702 0.28775 0.29193 0.30110 0.31590 0.32302 0.33389 0.33808 0.34299 0.35158 0.35839 0.36447 0.37477 0.37964 0.38033 0.38562 0.39843 0.40688 0.41267 0.41915 0.42989 0.43711 0.44049 0.45466 0.45891 0.46191 0.47067 0.48467 0.50321 0.51302 0.52664 0.53217 0.54148 0.54541 0.55303 0.55636 0.58526 0.59014 0.59996 0.60786 0.62341 0.63866 0.66891 0.67443 0.69746 0.74977 0.76112 0.77364 0.80094 0.82681 0.83186 0.84079 0.84600 0.86331 0.87300 0.89292 0.90330 0.91273 0.91924 0.93805 0.94338 0.95639 0.97846 0.98642 0.99135 1.01086 1.04891 1.05437 1.06734 1.07163 1.08520 1.09864 1.12328 1.13403 1.14254 1.16180 1.16725 1.17615 1.19435 1.21756 1.22303 1.24855 1.26686 1.27368 1.29383 1.34062 1.34939 1.43211 1.45092 1.57514 1.61449 1.67720 1.76814 1.80139 22.34804 22.42609 22.52945 22.54093 22.55390 22.60544 22.62970 22.64379 22.65257 22.66964 22.69195 22.71231 22.71992 22.74447 22.82372 41.53079 41.55395 41.56392</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"
                            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>
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                     <matrix cols="220"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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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>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  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>
                        <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">19  H  1S</scalar>
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                        <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">1.13229 0.85947 0.94253 0.90565 1.25597 1.02598 1.18292 0.46286 0.23479 0.44081 1.13241 0.85922 0.95351 0.90076 1.02794 1.16969 1.22414 0.20260 0.33832 0.40887 1.13245 0.85921 0.97684 0.82282 1.08040 1.28049 1.04948 0.19248 0.42433 0.35211 1.17428 0.81388 0.71897 0.61964 0.86947 0.87121 0.90216 0.01036 0.04933 0.14813 1.17449 0.81381 0.74549 0.48283 0.88850 0.80555 0.80857 0.08010 0.01025 -0.03757 1.17426 0.81409 0.72197 0.67408 0.86162 0.91185 0.90136 0.06667 0.20926 0.14720 1.17437 0.81383 0.74739 0.39332 0.89868 0.89547 0.79860 -0.07824 -0.02940 0.14403 1.17426 0.81395 0.72059 0.62201 0.88154 0.86402 0.90430 0.01571 0.07204 0.14975 1.17425 0.81412 0.72190 0.64610 0.88995 0.85079 0.93770 0.15025 0.06882 0.25761 1.17422 0.81417 0.72156 0.64114 0.87299 0.89624 0.92203 0.12755 0.12929 0.27235 1.17448 0.81391 0.74800 0.58702 0.68679 0.90136 0.95176 0.01282 0.04330 0.20041 1.17432 0.81391 0.74254 0.40721 0.89417 0.90348 0.80436 -0.05570 -0.12510 0.20203 1.17423 0.81406 0.72444 0.67037 0.88923 0.91332 0.89041 0.14128 0.23771 0.14762 1.17420 0.81423 0.72653 0.69710 0.93189 0.91632 0.88823 0.22846 0.25523 0.16722 1.17438 0.81391 0.75776 0.37517 0.87922 0.91358 0.81073 -0.13105 -0.02897 0.11757 1.17417 0.81424 0.72515 0.72649 0.93450 0.88772 0.92283 0.22621 0.17726 0.23130 1.17453 0.81384 0.80197 0.24342 0.89284 0.84058 0.75957 0.06341 0.19300 0.16040 1.17436 0.81409 0.75066 0.66155 0.94482 0.92111 0.77641 0.27737 0.16906 0.22418 0.50457 0.26017 0.51262 0.26007 0.51590 0.29510 0.50741 0.23292 0.51729 0.26216 0.50923 0.23691 0.51342 0.26596 0.51237 0.25600 0.51688 0.22021 0.50731 0.24505 0.51006 0.26404 0.51222 0.25574 0.51090 0.24241 0.51727 0.26788 0.49972 0.17388 0.51149 0.26348 0.51136 0.25757 0.51472 0.25849 0.51899 0.25322 0.51188 0.22827</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.5409 1.5481 1.0519</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9115</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-139.6215 -97.8774 -107.1928</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.0934 5.5585 2.6607</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-24.7242 17.0199 7.7044 -9.0934 5.5585 2.6607</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">115.3906 28.9402 -29.5402 -13.2779 7.2062 2.3762 -15.3979 -2.3551 -0.1147 8.1218</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4968.6365 -1678.4165 -402.2094 -112.2889 152.9531 27.7039 -14.7002 61.9375 -19.8888 -1003.9308 -767.1358 -371.0872 40.4905 7.5297 -10.8459</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="2.887393"
                                 y3="2.375669"
                                 z3="-0.881959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.913351"
                                 y3="-0.99347"
                                 z3="-0.766892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.786676"
                                 y3="0.091943"
                                 z3="0.099608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.315058"
                                 y3="0.468589"
                                 z3="-0.39216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.684651"
                                 y3="1.163642"
                                 z3="-0.061388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.06966"
                                 y3="1.115619"
                                 z3="0.247397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.570736"
                                 y3="-1.005507"
                                 z3="-0.045466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.230125"
                                 y3="0.736345"
                                 z3="-0.490967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.701798"
                                 y3="0.108405"
                                 z3="-0.548188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.090263"
                                 y3="-1.248945"
                                 z3="-0.113144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.419419"
                                 y3="-0.796928"
                                 z3="-0.716116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.653357"
                                 y3="-1.946439"
                                 z3="0.323478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.857554"
                                 y3="-1.705796"
                                 z3="0.39055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.85351"
                                 y3="1.501797"
                                 z3="1.433183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.529823"
                                 y3="1.135229"
                                 z3="0.189183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.059507"
                                 y3="-3.360833"
                                 z3="0.706559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.562737"
                                 y3="0.08765"
                                 z3="-0.121641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.816759"
                                 y3="2.221055"
                                 z3="0.947499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.228066"
                                 y3="0.571654"
                                 z3="-1.498202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.003769"
                                 y3="0.834429"
                                 z3="1.314534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.169009"
                                 y3="2.221424"
                                 z3="0.214643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.208779"
                                 y3="1.214029"
                                 z3="-1.493628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.713075"
                                 y3="0.280954"
                                 z3="-0.142809">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="3.760827"
                                 y3="0.183121"
                                 z3="-1.649485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="3.480896"
                                 y3="-1.552225"
                                 z3="0.878598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="3.353827"
                                 y3="-2.061394"
                                 z3="-0.815265">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.046546"
                                 y3="-1.126481"
                                 z3="-1.698938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.374697"
                                 y3="-2.679438"
                                 z3="0.293528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-1.153961"
                                 y3="-1.307483"
                                 z3="1.383791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.727443"
                                 y3="0.603806"
                                 z3="2.064584">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.86069"
                                 y3="1.91812"
                                 z3="1.609924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.109756"
                                 y3="2.249946"
                                 z3="1.76898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.332867"
                                 y3="3.109929"
                                 z3="-0.512472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.151508"
                                 y3="-3.490532"
                                 z3="0.775802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.676436"
                                 y3="-4.09564"
                                 z3="-0.029964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.619924"
                                 y3="-3.64126"
                                 z3="1.68443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.069408"
                                 y3="2.986394"
                                 z3="1.183744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.828648"
                                 y3="2.353318"
                                 z3="1.347771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a18 a38" 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/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,18,14,10,9,13,6,12,15,7,8,4,11,17,5,3,1,2/CRV:2.3,8.3,9.3,10.3,14.3,16.1/rA:38OOO1CCCC3CCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s5;s7s9;s2s8;s7;s11s12;s5;s8;s12;s2s3s15;s15;s4;s6;s6;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s14;s1;s16;s16;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 6.709170 0.000000 8.066611 2.332015 0.000000 2.519741 4.489709 6.133096 0.000000 1.477651 6.040570 7.549516 1.571080 0.000000 3.286760 3.791490 4.965256 1.542302 2.633596 0.000000 3.723663 4.541765 6.453072 1.535750 2.438497 2.614990 0.000000 4.449069 2.429330 3.662388 2.561136 3.961388 1.542231 3.328265 0.000000 2.432108 6.709854 8.513172 2.418802 1.544373 3.852254 2.456614 4.972067 0.000000 3.710804 6.044504 7.993086 2.485785 2.446994 3.852946 1.540391 4.769684 1.551012 0.000000 5.351776 1.507660 3.576859 3.030486 4.595203 2.608362 3.071531 1.561233 5.203334 4.572212 0.000000 5.012446 3.849475 5.813698 2.604294 3.734552 3.118123 1.364938 3.377597 3.778250 2.572090 2.588152 0.000000 5.683509 2.464422 4.330648 3.171881 4.580954 2.973315 2.564587 2.622963 4.996023 4.005956 1.538325 1.531425 0.000000 2.474810 6.657580 7.882802 2.601198 1.541624 3.050417 3.180958 4.578685 2.566509 3.164453 5.306745 4.238214 5.014752 0.000000 5.659706 2.364854 2.487942 3.945312 5.220569 2.600210 4.631673 1.520174 6.358552 6.112369 2.405368 4.432534 3.302795 5.537345 0.000000 6.226718 4.853768 6.816738 3.992112 4.868440 4.607521 2.524768 4.843899 4.537807 3.042359 3.839621 1.520598 2.552280 5.233698 5.776292 0.000000 6.886022 1.416641 1.243783 4.900121 6.339657 3.793050 5.249128 2.449140 7.277077 6.785939 2.393678 4.702245 3.285849 6.751706 1.503644 5.826070 0.000000 5.992343 3.644398 3.022021 4.683774 5.692230 3.169156 5.535955 2.605946 7.013697 6.932443 3.718654 5.458857 4.423667 5.736303 1.355135 6.800071 2.500192 0.000000 2.527368 4.487289 6.241814 1.114235 2.129911 2.164467 2.171475 2.661644 2.690070 2.949703 3.081209 3.160633 3.619941 3.478542 4.157718 4.511523 5.008091 5.006254 0.000000 3.944467 4.017364 4.990344 2.187680 3.037950 1.106002 2.777414 2.184813 4.210471 3.993963 2.964612 3.024439 2.834685 2.936580 2.781699 4.370401 3.909800 3.157588 3.081874 0.000000 2.935292 4.560690 5.395067 2.180383 2.742909 1.110742 3.527829 2.158917 4.186569 4.548036 3.535514 4.197323 4.062983 3.034674 2.909324 5.674201 4.311845 3.074392 2.603301 1.778586 0.000000 4.301415 2.882145 4.074166 2.852836 4.148813 2.162236 3.840471 1.110840 5.121526 5.143320 2.166297 4.093652 3.492687 5.015101 2.140846 5.560154 2.948253 3.091731 2.520096 3.079273 2.414816 0.000000 2.875289 7.757319 9.504723 3.412315 2.213655 4.733943 3.396874 5.970781 1.103080 2.230469 6.252838 4.654032 5.938312 2.726204 7.300656 5.228058 8.278096 7.851825 3.750584 4.967775 4.953960 6.145217 0.000000 2.481784 6.834324 8.725105 2.764805 2.154444 4.253519 2.963480 5.153429 1.105405 2.204725 5.354122 4.252526 5.390658 3.473467 6.622650 5.040603 7.481846 7.359493 2.566851 4.835472 4.531094 5.077800 1.785054 0.000000 4.345131 6.626178 8.465392 3.223254 2.982199 4.376338 2.191234 5.413593 2.200502 1.108208 5.208327 2.908357 4.368515 3.166738 6.620155 3.027174 7.300852 7.341856 3.903240 4.246062 5.064569 5.939080 2.433533 3.079122 0.000000 4.462011 6.357697 8.470044 3.276646 3.378903 4.691313 2.210634 5.380068 2.213694 1.105673 4.938885 2.933000 4.395017 4.242897 6.770868 3.044403 7.275876 7.715105 3.452276 4.918870 5.435652 5.657380 2.790403 2.428872 1.773295 0.000000 5.329952 2.090780 4.325263 3.135138 4.674191 3.171931 3.098188 2.227782 5.039438 4.432034 1.101625 2.766255 2.176530 5.650528 3.298552 3.900539 3.208301 4.619878 2.845666 3.743469 4.043245 2.355092 6.129897 4.982805 5.227110 4.584564 0.000000 6.715749 2.516830 4.399973 4.197025 5.601208 4.060881 3.404781 3.507692 5.852465 4.706119 2.136638 2.156661 1.106719 6.054690 3.987090 2.561297 3.551994 5.149956 4.533682 3.907576 5.138842 4.287253 6.783456 6.192185 5.018934 4.895951 2.547406 0.000000 5.918765 2.796335 4.099285 3.522000 4.788522 2.942799 3.091591 2.774483 5.414395 4.500853 2.177324 2.190645 1.110422 4.894315 3.047446 3.094241 3.164637 3.925026 4.184625 2.432185 3.945927 3.826299 6.267037 5.964713 4.668728 5.071921 3.089905 1.766254 0.000000 3.441976 6.510537 7.783645 2.837023 2.198864 3.260050 2.894853 4.712829 2.832202 2.882156 5.185635 3.719816 4.581360 1.104965 5.606994 4.510499 6.679249 5.882308 3.865567 2.841704 3.547471 5.341076 2.986562 3.878036 2.573465 3.973560 5.603658 5.544716 4.379704 0.000000 2.714063 7.746886 8.966210 3.548199 2.178437 4.107601 4.065932 5.632649 2.820951 3.686845 6.376636 5.184279 6.073011 1.104071 6.593185 6.044008 7.839401 6.717060 4.290003 4.024386 3.958195 5.985591 2.545377 3.693770 3.566844 4.687749 6.655759 7.090819 5.966773 1.793986 0.000000 2.765503 6.494767 7.416506 2.911237 2.204724 2.786378 3.765732 4.307338 3.534128 4.092191 5.283391 4.671213 5.133507 1.107094 5.026336 5.806255 6.358236 4.994619 3.777369 2.584028 2.486619 4.767643 3.782741 4.322465 4.138757 5.178194 5.778318 6.214274 4.843091 1.782890 1.789183 0.000000 0.991542 6.665239 7.756983 2.833211 2.028610 3.110752 4.211384 4.281271 3.299150 4.442172 5.420761 5.393183 5.846832 2.577350 5.295047 6.706581 6.636646 5.425888 2.938552 3.738411 2.449575 4.135259 3.715526 3.449358 4.998872 5.279832 5.547549 6.921881 5.938629 3.616291 2.873885 2.448341 0.000000 6.140197 5.853888 7.837714 4.211700 4.758830 5.082315 2.680881 5.559374 4.136265 2.587701 4.715171 2.198471 3.519681 5.084123 6.607318 1.101854 6.801573 7.572013 4.746071 4.862174 6.072202 6.210856 4.650761 4.686966 2.352631 2.453467 4.684082 3.650285 4.007677 4.330850 5.733287 5.825911 6.727453 0.000000 6.891449 4.801363 6.884638 4.622901 5.629739 5.253792 3.216976 5.214939 5.205321 3.733249 3.967986 2.178191 2.870769 6.181566 6.139228 1.108671 5.956418 7.284125 4.923785 5.155185 6.342130 5.821420 5.954978 5.517619 3.893513 3.453010 3.817073 2.513448 3.622550 5.538823 6.999573 6.749598 7.409238 1.786407 0.000000 6.923236 5.050128 6.758682 4.656854 5.513443 4.999575 3.292988 5.226706 5.342519 3.880337 4.244026 2.173873 2.757369 5.612759 5.913672 1.108198 5.887386 6.835246 5.314849 4.534049 6.060912 6.084245 5.956211 5.967089 3.632987 4.027242 4.533035 2.614999 2.946788 4.754654 6.435435 6.077257 7.303362 1.787197 1.774486 0.000000 5.404626 4.511822 4.115428 4.503046 5.241550 2.992015 5.540476 2.927759 6.677516 6.800163 4.283162 5.699680 4.910641 5.147948 2.151266 7.092609 3.512375 1.095486 4.888469 2.985787 2.556334 3.324196 7.421672 7.062377 7.176214 7.673831 5.125606 5.777262 4.394934 5.427926 6.040604 4.283721 4.719368 7.741648 7.692071 7.170006 0.000000 7.076539 4.063319 2.754913 5.747806 6.769352 4.235508 6.509698 3.570417 8.083434 7.936114 4.470801 6.294876 5.120554 6.736737 2.124385 7.546968 2.713509 1.096189 6.069946 4.115560 4.157239 4.029298 8.915018 8.443544 8.300772 8.703813 5.397363 5.697537 4.533951 6.823265 7.706104 5.954221 6.480528 8.380930 7.986425 7.472489 1.876864 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7039914 0.2833703 0.2224942</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= 214 214 215 215 215 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="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= 10161 LenP2D= 33500.</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= 9.51D-04 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= 214 214 214 214 214 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">-807.756070158426</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.899833346173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143763187746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.013844899792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114011553620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.196616008776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.817228891016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.091670882894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.895054874118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.163661653922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071990771028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.172460705866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008799051944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.173114910564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000654204698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.173178992163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064081598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.173189138533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010146370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.173210234140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021095607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.173210339169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.173210560639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000221471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.173210705552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.173210751180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.173210752809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.173210752909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.173210752940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.173210752951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-808.173210753</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">8.051002054448e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.674550492571e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.666175786080e+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=   939524096 MDV=   643857426</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857426 LenY=   643808585</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">1.78653856e+00 6.09086319e-01 4.13837704e-01</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">0.016173580 0.010945601 -0.020491813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001377182 -0.008099896 -0.008408266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.070104331 0.008933186 0.021914515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002856018 0.000199188 -0.000666103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000719611 -0.003785595 -0.006356860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000088153 0.002680183 0.000026873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007492836 0.006678945 -0.003761234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003969795 0.007404029 -0.007091501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004693000 -0.001684125 -0.003348364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006509099 -0.010241090 0.000661701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001738574 -0.004055449 -0.005469106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008966076 -0.012115646 0.005389340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006244194 -0.003265516 0.004254830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002492182 -0.004986919 0.007476095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001915925 -0.024161314 -0.010367014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004860157 -0.008935302 0.001784649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044052284 0.002201304 -0.011889247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008650663 0.022514545 0.012435917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003124234 0.003064273 0.007328146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000414627 0.000432990 -0.001490124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001504799 0.001159141 -0.001856164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001118842 -0.003549518 0.006258293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000844863 0.001160916 0.002567078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004446358 0.001532008 0.002141899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000353056 -0.002279353 0.000178234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001617125 -0.002169602 -0.000197810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006075312 0.000244484 0.005196036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003748984 0.005903545 -0.003207595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003637225 0.001928722 -0.001695984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001060922 -0.003528820 0.004459891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004508003 0.000728484 -0.001729120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006446267 0.005215670 0.000484096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010147197 0.013638071 0.004524494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005659275 -0.001960123 0.003186664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004316535 -0.002885321 -0.003288365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003600755 -0.000778283 0.000916887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009737402 0.005163695 -0.001130660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007880989 -0.003247106 0.001259693</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070104331</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010280019</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-808.192611106499</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.192664655696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053549197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.193051765950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000387110254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.193050060847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001705103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.193052420688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002359841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.193052434599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.193052521462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.193052526829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.193052527084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.193052527096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.193052527128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-808.193052527</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.041814693933e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.646292421039e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.652512053970e+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=   939524096 MDV=   643857426</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857426 LenY=   643808585</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">
                  <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">-18.802066 -18.763523 -18.757971 -10.025178 -9.971024 -9.965250 -9.939115 -9.934204 -9.922404 -9.917107 -9.914203 -9.913494 -9.909934 -9.908983 -9.903738 -9.897503 -9.896353 -9.895174 -1.001265 -0.936827 -0.932815 -0.789719 -0.763079 -0.737132 -0.709030 -0.680079 -0.666753 -0.642106 -0.616704 -0.602869 -0.593431 -0.557370 -0.519765 -0.507234 -0.489914 -0.477913 -0.457043 -0.445103 -0.432797 -0.429971 -0.418157 -0.406930 -0.402408 -0.395413 -0.379882 -0.378466 -0.373463 -0.369931 -0.361718 -0.358060 -0.349542 -0.343807 -0.340701 -0.324029 -0.318765 -0.316258 -0.313813 -0.309259 -0.300473 -0.297338 -0.284481 -0.271990 -0.251945 -0.249489 -0.226699 -0.222601 -0.202641 -0.092759 -0.021887 0.015029 0.026813 0.042993 0.068658 0.075996 0.083134 0.087405 0.089748 0.106312 0.107176 0.110521 0.111576 0.121077 0.125780 0.132899 0.136032 0.138373 0.147239 0.148255 0.152305 0.154609 0.160522 0.166830 0.170456 0.175170 0.182860 0.190676 0.194426 0.199915 0.207030 0.211007 0.218733 0.223147 0.227068 0.234342 0.240498 0.248053 0.260012 0.262804 0.273082 0.279883 0.287583 0.290562 0.302830 0.308182 0.318856 0.323828 0.327741 0.335015 0.345881 0.350421 0.361531 0.372312 0.378737 0.379942 0.385420 0.396354 0.404525 0.410595 0.422117 0.429065 0.435818 0.440963 0.453739 0.465934 0.470844 0.481937 0.494965 0.504603 0.508619 0.514363 0.516698 0.531104 0.537831 0.550130 0.570862 0.576507 0.588250 0.609298 0.622220 0.646047 0.652810 0.675779 0.704664 0.743289 0.764003 0.781706 0.793816 0.809445 0.818387 0.841226 0.841340 0.855758 0.883163 0.889082 0.895078 0.906975 0.917920 0.927325 0.942028 0.950024 0.971918 0.979172 0.986887 1.019094 1.037845 1.046173 1.075803 1.084832 1.095855 1.107381 1.119349 1.126856 1.132070 1.143649 1.166466 1.184126 1.187655 1.205085 1.218001 1.230025 1.250641 1.261072 1.264611 1.311814 1.329318 1.428063 1.446540 1.501569 1.591559 1.668350 1.775678 1.780353 22.347135 22.425471 22.521608 22.533928 22.551048 22.609445 22.621590 22.623070 22.637219 22.656026 22.676085 22.688928 22.706382 22.724436 22.800075 41.523243 41.555288 41.557652</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="220">29.115585 29.117650 29.117005 15.955909 15.958730 15.960669 15.954090 15.956084 15.954906 15.956478 15.955950 15.956124 15.955528 15.955292 15.957043 15.955575 15.956045 15.955795 2.454060 2.718977 2.490300 1.442591 1.545803 1.487159 1.532282 1.579890 1.473749 1.446748 1.463189 1.560698 1.532714 1.516653 1.454909 1.529305 1.641882 1.143394 1.252875 1.361436 1.281311 1.097405 1.327819 1.272798 1.119062 1.135171 1.325059 1.761406 1.504453 1.270878 1.237317 1.182030 1.270416 1.404158 1.220309 1.394408 1.543459 1.309148 1.556147 1.555597 1.481692 1.571512 1.623768 1.802963 1.844111 1.834539 2.317010 2.243457 1.280261 1.731872 1.429173 1.961863 1.495083 2.043546 1.154031 1.123369 1.293660 1.170881 1.340654 1.360123 1.162821 1.612080 1.227880 1.670519 1.277673 1.285268 1.210376 1.265736 1.297275 1.421010 1.559591 1.300787 1.191827 1.276728 1.295921 1.311766 1.177356 1.388724 1.387759 1.483022 1.497304 1.738588 1.336234 1.412191 1.413756 1.597129 1.667049 1.489512 1.380838 1.363817 1.637460 1.406459 1.553302 1.521051 1.672906 1.736367 1.540713 2.304702 1.747846 1.867488 2.016492 1.929833 1.941633 2.043261 2.127893 1.913069 2.254251 1.951822 2.207615 1.938424 1.990575 2.138524 2.331873 1.752617 2.288407 1.933289 2.105217 2.013255 2.092786 1.994929 2.269214 2.455034 2.023908 2.008652 2.230810 1.719796 2.741268 2.006632 2.195276 1.946261 2.332794 1.998094 2.145382 2.266574 2.406890 2.512568 2.437818 2.390981 2.326905 2.667346 2.416642 2.750248 2.661396 2.761377 2.982175 2.799927 2.665236 2.755747 2.994923 2.774262 2.970182 2.909713 2.967114 2.998129 2.903589 2.981979 2.677208 2.933281 2.711125 2.882589 2.771401 2.762961 2.702330 2.734210 2.917752 2.654950 2.762968 2.907306 2.829444 2.811107 2.759767 2.778611 2.775033 2.811451 3.090915 2.679496 2.907723 3.007656 2.908203 3.206162 3.543736 4.990098 5.093064 5.063552 57.412334 57.411599 57.403111 57.401260 57.416668 57.408108 57.393616 57.397895 57.392375 57.400307 57.394823 57.386595 57.376785 57.395000 57.407358 105.847536 105.842041 105.842744</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.041814693933D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7884.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-16T11:22:50.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">-0.443285 -0.217453 -0.170608 -0.177444 0.227983 -0.482358 0.241955 -0.218166 -0.511484 -0.571546 -0.119846 0.238782 -0.602665 -0.799420 0.317706 -0.819877 0.056454 -0.713617 0.235252 0.227316 0.189004 0.259666 0.220554 0.253860 0.220619 0.231638 0.262913 0.247637 0.225907 0.232039 0.246694 0.214847 0.326407 0.225030 0.231072 0.226795 0.227791 0.259849</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">-9.96525 -9.93912 -9.93420 -9.92240 -9.91711 -9.91420 -9.91349 -9.90993 -9.90898 -9.90374 -9.89750 -9.89635 -9.89517 -1.00127 -0.93683 -0.93281 -0.78972 -0.76308 -0.73713 -0.70903 -0.68008 -0.66675 -0.64211 -0.61670 -0.60287 -0.59343 -0.55737 -0.51977 -0.50723 -0.48991 -0.47791 -0.45704 -0.44510 -0.43280 -0.42997 -0.41816 -0.40693 -0.40241 -0.39541 -0.37988 -0.37847 -0.37346 -0.36993 -0.36172 -0.35806 -0.34954 -0.34381 -0.34070 -0.32403 -0.31877 -0.31626 -0.31381 -0.30926 -0.30047 -0.29734 -0.28448 -0.27199 -0.25195 -0.24949 -0.22670 -0.22260 -0.20264</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.09276 -0.02189 0.01503 0.02681 0.04299 0.06866 0.07600 0.08313 0.08740 0.08975 0.10631 0.10718 0.11052 0.11158 0.12108 0.12578 0.13290 0.13603 0.13837 0.14724 0.14825 0.15230 0.15461 0.16052 0.16683 0.17046 0.17517 0.18286 0.19068 0.19443 0.19991 0.20703 0.21101 0.21873 0.22315 0.22707 0.23434 0.24050 0.24805 0.26001 0.26280 0.27308 0.27988 0.28758 0.29056 0.30283 0.30818 0.31886 0.32383 0.32774 0.33501 0.34588 0.35042 0.36153 0.37231 0.37874 0.37994 0.38542 0.39635 0.40453 0.41059 0.42212 0.42907 0.43582 0.44096 0.45374 0.46593 0.47084 0.48194 0.49497 0.50460 0.50862 0.51436 0.51670 0.53110 0.53783 0.55013 0.57086 0.57651 0.58825 0.60930 0.62222 0.64605 0.65281 0.67578 0.70466 0.74329 0.76400 0.78171 0.79382 0.80944 0.81839 0.84123 0.84134 0.85576 0.88316 0.88908 0.89508 0.90698 0.91792 0.92733 0.94203 0.95002 0.97192 0.97917 0.98689 1.01909 1.03784 1.04617 1.07580 1.08483 1.09585 1.10738 1.11935 1.12686 1.13207 1.14365 1.16647 1.18413 1.18766 1.20508 1.21800 1.23003 1.25064 1.26107 1.26461 1.31181 1.32932 1.42806 1.44654 1.50157 1.59156 1.66835 1.77568 1.78035 22.34714 22.42547 22.52161 22.53393 22.55105 22.60944 22.62159 22.62307 22.63722 22.65603 22.67608 22.68893 22.70638 22.72444 22.80008 41.52324 41.55529 41.55765</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"
                               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="cc:eigenvalues" size="220">-18.80207 -18.76352 -18.75797 -10.02518 -9.97102 -9.96525 -9.93912 -9.93420 -9.92240 -9.91711 -9.91420 -9.91349 -9.90993 -9.90898 -9.90374 -9.89750 -9.89635 -9.89517 -1.00127 -0.93683 -0.93281 -0.78972 -0.76308 -0.73713 -0.70903 -0.68008 -0.66675 -0.64211 -0.61670 -0.60287 -0.59343 -0.55737 -0.51977 -0.50723 -0.48991 -0.47791 -0.45704 -0.44510 -0.43280 -0.42997 -0.41816 -0.40693 -0.40241 -0.39541 -0.37988 -0.37847 -0.37346 -0.36993 -0.36172 -0.35806 -0.34954 -0.34381 -0.34070 -0.32403 -0.31877 -0.31626 -0.31381 -0.30926 -0.30047 -0.29734 -0.28448 -0.27199 -0.25195 -0.24949 -0.22670 -0.22260 -0.20264 -0.09276 -0.02189 0.01503 0.02681 0.04299 0.06866 0.07600 0.08313 0.08740 0.08975 0.10631 0.10718 0.11052 0.11158 0.12108 0.12578 0.13290 0.13603 0.13837 0.14724 0.14825 0.15230 0.15461 0.16052 0.16683 0.17046 0.17517 0.18286 0.19068 0.19443 0.19991 0.20703 0.21101 0.21873 0.22315 0.22707 0.23434 0.24050 0.24805 0.26001 0.26280 0.27308 0.27988 0.28758 0.29056 0.30283 0.30818 0.31886 0.32383 0.32774 0.33501 0.34588 0.35042 0.36153 0.37231 0.37874 0.37994 0.38542 0.39635 0.40453 0.41059 0.42212 0.42907 0.43582 0.44096 0.45374 0.46593 0.47084 0.48194 0.49497 0.50460 0.50862 0.51436 0.51670 0.53110 0.53783 0.55013 0.57086 0.57651 0.58825 0.60930 0.62222 0.64605 0.65281 0.67578 0.70466 0.74329 0.76400 0.78171 0.79382 0.80944 0.81839 0.84123 0.84134 0.85576 0.88316 0.88908 0.89508 0.90698 0.91792 0.92733 0.94203 0.95002 0.97192 0.97917 0.98689 1.01909 1.03784 1.04617 1.07580 1.08483 1.09585 1.10738 1.11935 1.12686 1.13207 1.14365 1.16647 1.18413 1.18766 1.20508 1.21800 1.23003 1.25064 1.26107 1.26461 1.31181 1.32932 1.42806 1.44654 1.50157 1.59156 1.66835 1.77568 1.78035 22.34714 22.42547 22.52161 22.53393 22.55105 22.60944 22.62159 22.62307 22.63722 22.65603 22.67608 22.68893 22.70638 22.72444 22.80008 41.52324 41.55529 41.55765</array>
                        <matrix cols="220"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <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">1.13237 0.85939 0.94667 0.91984 1.24198 0.98849 1.20252 0.45705 0.23470 0.45589 1.13247 0.85918 0.95567 0.91648 1.00212 1.17444 1.21561 0.20233 0.36050 0.41086 1.13254 0.85913 0.98020 0.84745 1.05441 1.25613 1.06163 0.20690 0.43029 0.37591 1.17431 0.81391 0.71729 0.63429 0.86451 0.85873 0.90760 0.00300 0.04337 0.13790 1.17454 0.81384 0.74041 0.50101 0.88476 0.76445 0.83126 0.08723 -0.00637 0.02044 1.17426 0.81411 0.71972 0.68965 0.85678 0.90664 0.90572 0.08037 0.18010 0.16943 1.17443 0.81387 0.74602 0.43513 0.88726 0.88011 0.79120 -0.06598 -0.03310 0.14059 1.17428 0.81397 0.72159 0.61581 0.87278 0.86232 0.90718 0.01550 0.07171 0.15169 1.17428 0.81413 0.72285 0.64526 0.89878 0.84508 0.92429 0.18264 0.06814 0.22508 1.17426 0.81420 0.72027 0.65576 0.86239 0.89151 0.91848 0.12920 0.17298 0.24583 1.17452 0.81392 0.74627 0.60492 0.67600 0.89550 0.95217 0.01002 0.03890 0.20131 1.17439 0.81396 0.74118 0.45199 0.88126 0.88829 0.79764 -0.08835 -0.07422 0.19661 1.17424 0.81410 0.72268 0.67521 0.88132 0.91468 0.89009 0.13098 0.18405 0.15566 1.17423 0.81427 0.72391 0.70090 0.92607 0.91925 0.87311 0.22485 0.26456 0.15060 1.17442 0.81395 0.75722 0.39932 0.87446 0.88464 0.82164 -0.12644 -0.00518 0.10606 1.17420 0.81428 0.72259 0.74669 0.93120 0.88191 0.91454 0.25374 0.17729 0.23271 1.17462 0.81387 0.80033 0.27082 0.88397 0.81934 0.74586 0.04793 0.18575 0.18053 1.17441 0.81411 0.75112 0.67848 0.94577 0.87745 0.78953 0.25960 0.18526 0.21493 0.50937 0.25713 0.51263 0.25797 0.51392 0.30963 0.51113 0.22566 0.51459 0.25800 0.51153 0.25057 0.51221 0.25934 0.51238 0.25783 0.51814 0.22691 0.50953 0.24761 0.51017 0.26299 0.50974 0.25245 0.50861 0.25248 0.51196 0.27061 0.49070 0.18374 0.51406 0.23707 0.50737 0.25849 0.50872 0.25785 0.51279 0.26057 0.50687 0.23453</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">-0.438909 -0.229651 -0.204593 -0.154888 0.188415 -0.496784 0.230459 -0.206823 -0.500517 -0.584871 -0.113515 0.217257 -0.543003 -0.771759 0.299894 -0.849162 0.076969 -0.690676 0.233500 0.229403 0.176458 0.263216 0.227416 0.237896 0.228451 0.229785 0.254941 0.242859 0.226840 0.237813 0.238911 0.217439 0.325556 0.248871 0.234143 0.233423 0.226641 0.258599</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">1.85059172e+00 3.76572441e-01 7.11901355e-01</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">4.7037 0.9572 1.8095</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1299</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-141.0383 -99.6309 -107.4646</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.0636 2.3261 3.2666</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-24.9937 16.4137 8.5800 -10.0636 2.3261 3.2666</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">126.7908 14.9184 -18.3025 -16.2460 -1.3114 20.9331 -15.9604 -2.8919 9.9381 11.2654</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5145.2696 -1633.3691 -447.4502 -137.1739 28.8383 4.8575 23.0465 -0.2573 -2.1562 -1043.0457 -797.3698 -372.6905 47.5466 3.4001 -20.1170</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">-808.1930525</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.372E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.98E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-18.5821959,12.2031723,6.3790236,-7.482026,1.7294324,2.4286079</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H20O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.8505917 0.3765724 0.7119014</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="2.88739283"
                        y3="2.37566941"
                        z3="-0.88195941">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000037505 0.000022625 -0.000055007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000016656 -0.000023927 -0.000014429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000055697 -0.000010969 -0.000006635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000035680 0.000031771 -0.000028755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000080070 -0.000072163 0.000031735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000037875 0.000002502 0.000004521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000027570 -0.000047921 -0.000014313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000030781 -0.000011061 0.000035115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000038357 0.000026469 -0.000054560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000016358 -0.000019102 0.000094980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000007648 -0.000010000 0.000033081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000084083 0.000087866 -0.000024093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000063196 0.000036519 -0.000026695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000016195 0.000021843 0.000000178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000037305 0.000007648 -0.000047102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000043313 -0.000046518 0.000053871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000088321 0.000021487 0.000026467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001693 0.000028817 0.000045470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000081 -0.000000673 0.000001159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000366 -0.000011911 -0.000015761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002070 -0.000007103 -0.000007752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000016065 -0.000009324 -0.000001732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003978 0.000008180 0.000019731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000010050 0.000006010 0.000013588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000008651 0.000010698 -0.000031473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000033387 0.000007107 -0.000017216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002028 0.000004551 0.000000975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000007522 -0.000011976 -0.000015102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000447 -0.000012638 0.000016340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000260 -0.000004545 -0.000003369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001871 -0.000000011 0.000000144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002099 0.000000251 0.000003181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000033053 0.000006234 0.000020729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000006132 -0.000002336 -0.000008377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000011793 -0.000002079 0.000002759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000014127 0.000011348 -0.000007376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000005912 -0.000017947 -0.000014979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000004809 -0.000019723 -0.000009296</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.91335055"
                        y3="-0.99347035"
                        z3="-0.76689177"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.78667644"
                        y3="0.09194283"
                        z3="0.09960789"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.31505832"
                        y3="0.46858904"
                        z3="-0.39215951"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.68465099"
                        y3="1.16364205"
                        z3="-0.06138803"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.0696605"
                        y3="1.11561925"
                        z3="0.24739735"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.57073575"
                        y3="-1.00550729"
                        z3="-0.04546611"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.23012546"
                        y3="0.73634528"
                        z3="-0.49096748"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.70179767"
                        y3="0.10840468"
                        z3="-0.54818806"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.09026286"
                        y3="-1.24894537"
                        z3="-0.11314411"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.41941885"
                        y3="-0.79692768"
                        z3="-0.7161156"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.65335723"
                        y3="-1.94643924"
                        z3="0.32347777"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.85755426"
                        y3="-1.70579601"
                        z3="0.39055005"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.85351039"
                        y3="1.50179734"
                        z3="1.43318333"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.52982339"
                        y3="1.13522921"
                        z3="0.18918326"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.05950731"
                        y3="-3.36083253"
                        z3="0.70655923"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.56273744"
                        y3="0.08765019"
                        z3="-0.12164144"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.81675903"
                        y3="2.22105488"
                        z3="0.94749866"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.22806594"
                        y3="0.57165434"
                        z3="-1.49820168"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.00376872"
                        y3="0.83442881"
                        z3="1.31453375"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.16900917"
                        y3="2.22142395"
                        z3="0.21464323"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.20877947"
                        y3="1.21402887"
                        z3="-1.49362836"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.71307459"
                        y3="0.28095443"
                        z3="-0.14280902"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.76082743"
                        y3="0.18312098"
                        z3="-1.64948453"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.48089608"
                        y3="-1.55222484"
                        z3="0.8785983"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.35382679"
                        y3="-2.06139436"
                        z3="-0.81526528"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.04654618"
                        y3="-1.12648068"
                        z3="-1.69893763"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.37469688"
                        y3="-2.67943751"
                        z3="0.29352818"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.15396099"
                        y3="-1.30748321"
                        z3="1.38379052"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.72744294"
                        y3="0.60380622"
                        z3="2.0645839"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.86068993"
                        y3="1.91812013"
                        z3="1.60992374"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.10975633"
                        y3="2.2499463"
                        z3="1.76897993"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.33286736"
                        y3="3.10992866"
                        z3="-0.51247229"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.15150775"
                        y3="-3.49053187"
                        z3="0.77580153"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.67643576"
                        y3="-4.09564018"
                        z3="-0.0299635"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.61992352"
                        y3="-3.64125952"
                        z3="1.68442953"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.0694076"
                        y3="2.98639408"
                        z3="1.18374357"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.82864819"
                        y3="2.35331771"
                        z3="1.34777112"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a18 a38" 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/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,18,14,10,9,13,6,12,15,7,8,4,11,17,5,3,1,2/CRV:2.3,8.3,9.3,10.3,14.3,16.1/rA:38OOO1CCCC3CCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s5;s7s9;s2s8;s7;s11s12;s5;s8;s12;s2s3s15;s15;s4;s6;s6;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s14;s1;s16;s16;s16;s18;s18;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257279</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Feb-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">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.88739"
                        y3="2.37567"
                        z3="-0.88196"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.91335"
                        y3="-0.99347"
                        z3="-0.76689"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.78668"
                        y3="0.09194"
                        z3="0.09961"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.31506"
                        y3="0.46859"
                        z3="-0.39216"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.68465"
                        y3="1.16364"
                        z3="-0.06139"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.06966"
                        y3="1.11562"
                        z3="0.2474"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.57074"
                        y3="-1.00551"
                        z3="-0.04547"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.23013"
                        y3="0.73635"
                        z3="-0.49097"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.7018"
                        y3="0.10841"
                        z3="-0.54819"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.09026"
                        y3="-1.24894"
                        z3="-0.11314"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.41942"
                        y3="-0.79693"
                        z3="-0.71612"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.65336"
                        y3="-1.94644"
                        z3="0.32348"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.85755"
                        y3="-1.7058"
                        z3="0.39055"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.85351"
                        y3="1.5018"
                        z3="1.43318"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.52982"
                        y3="1.13523"
                        z3="0.18918"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.05951"
                        y3="-3.36083"
                        z3="0.70656"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.56274"
                        y3="0.08765"
                        z3="-0.12164"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.81676"
                        y3="2.22106"
                        z3="0.9475"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.22807"
                        y3="0.57165"
                        z3="-1.4982"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.00377"
                        y3="0.83443"
                        z3="1.31453"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.16901"
                        y3="2.22142"
                        z3="0.21464"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.20878"
                        y3="1.21403"
                        z3="-1.49363"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.71307"
                        y3="0.28095"
                        z3="-0.14281"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.76083"
                        y3="0.18312"
                        z3="-1.64949"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.4809"
                        y3="-1.55223"
                        z3="0.8786"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.35383"
                        y3="-2.06139"
                        z3="-0.81527"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.04655"
                        y3="-1.12648"
                        z3="-1.69894"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.3747"
                        y3="-2.67944"
                        z3="0.29353"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.15396"
                        y3="-1.30748"
                        z3="1.38379"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.72744"
                        y3="0.60381"
                        z3="2.06458"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.86069"
                        y3="1.91812"
                        z3="1.60992"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.10976"
                        y3="2.24995"
                        z3="1.76898"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.33287"
                        y3="3.10993"
                        z3="-0.51247"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.15151"
                        y3="-3.49053"
                        z3="0.7758"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.67644"
                        y3="-4.09564"
                        z3="-0.02996"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.61992"
                        y3="-3.64126"
                        z3="1.68443"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.06941"
                        y3="2.98639"
                        z3="1.18374"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.82865"
                        y3="2.35332"
                        z3="1.34777"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a18 a38" 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/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,18,14,10,9,13,6,12,15,7,8,4,11,17,5,3,1,2/CRV:2.3,8.3,9.3,10.3,14.3,16.1/rA:38OOO1CCCC3CCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s5;s7s9;s2s8;s7;s11s12;s5;s8;s12;s2s3s15;s15;s4;s6;s6;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s14;s1;s16;s16;s16;s18;s18;/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-6686.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=000257279-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000257279</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">0.000092 0.000031 0.017738 0.004365</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">-7.605785e-07</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">1381.4058709872</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="2.887393"
                                 y3="2.375669"
                                 z3="-0.881959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.913351"
                                 y3="-0.99347"
                                 z3="-0.766892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.786676"
                                 y3="0.091943"
                                 z3="0.099608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.315058"
                                 y3="0.468589"
                                 z3="-0.39216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.684651"
                                 y3="1.163642"
                                 z3="-0.061388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.06966"
                                 y3="1.115619"
                                 z3="0.247397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.570736"
                                 y3="-1.005507"
                                 z3="-0.045466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.230125"
                                 y3="0.736345"
                                 z3="-0.490967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.701798"
                                 y3="0.108405"
                                 z3="-0.548188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.090263"
                                 y3="-1.248945"
                                 z3="-0.113144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.419419"
                                 y3="-0.796928"
                                 z3="-0.716116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.653357"
                                 y3="-1.946439"
                                 z3="0.323478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.857554"
                                 y3="-1.705796"
                                 z3="0.39055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.85351"
                                 y3="1.501797"
                                 z3="1.433183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.529823"
                                 y3="1.135229"
                                 z3="0.189183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.059507"
                                 y3="-3.360833"
                                 z3="0.706559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.562737"
                                 y3="0.08765"
                                 z3="-0.121641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.816759"
                                 y3="2.221055"
                                 z3="0.947499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.228066"
                                 y3="0.571654"
                                 z3="-1.498202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.003769"
                                 y3="0.834429"
                                 z3="1.314534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.169009"
                                 y3="2.221424"
                                 z3="0.214643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.208779"
                                 y3="1.214029"
                                 z3="-1.493628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.713075"
                                 y3="0.280954"
                                 z3="-0.142809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.760827"
                                 y3="0.183121"
                                 z3="-1.649485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.480896"
                                 y3="-1.552225"
                                 z3="0.878598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.353827"
                                 y3="-2.061394"
                                 z3="-0.815265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.046546"
                                 y3="-1.126481"
                                 z3="-1.698938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.374697"
                                 y3="-2.679438"
                                 z3="0.293528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.153961"
                                 y3="-1.307483"
                                 z3="1.383791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.727443"
                                 y3="0.603806"
                                 z3="2.064584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.86069"
                                 y3="1.91812"
                                 z3="1.609924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.109756"
                                 y3="2.249946"
                                 z3="1.76898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.332867"
                                 y3="3.109929"
                                 z3="-0.512472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.151508"
                                 y3="-3.490532"
                                 z3="0.775802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.676436"
                                 y3="-4.09564"
                                 z3="-0.029964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.619924"
                                 y3="-3.64126"
                                 z3="1.68443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.069408"
                                 y3="2.986394"
                                 z3="1.183744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.828648"
                                 y3="2.353318"
                                 z3="1.347771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a18 a38" 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/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,18,14,10,9,13,6,12,15,7,8,4,11,17,5,3,1,2/CRV:2.3,8.3,9.3,10.3,14.3,16.1/rA:38OOO1CCCC3CCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s5;s7s9;s2s8;s7;s11s12;s5;s8;s12;s2s3s15;s15;s4;s6;s6;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s14;s1;s16;s16;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 6.709171 0.000000 8.066611 2.332014 0.000000 2.519741 4.489709 6.133095 0.000000 1.477650 6.040571 7.549516 1.571080 0.000000 3.286760 3.791490 4.965255 1.542303 2.633597 0.000000 3.723662 4.541766 6.453071 1.535750 2.438497 2.614990 0.000000 4.449069 2.429330 3.662388 2.561135 3.961388 1.542229 3.328264 0.000000 2.432107 6.709855 8.513172 2.418802 1.544373 3.852254 2.456614 4.972067 0.000000 3.710803 6.044505 7.993085 2.485785 2.446993 3.852946 1.540391 4.769683 1.551012 0.000000 5.351776 1.507660 3.576859 3.030486 4.595203 2.608361 3.071531 1.561234 5.203335 4.572212 0.000000 5.012446 3.849476 5.813697 2.604294 3.734552 3.118123 1.364938 3.377596 3.778251 2.572090 2.588152 0.000000 5.683508 2.464423 4.330648 3.171881 4.580954 2.973315 2.564587 2.622963 4.996023 4.005956 1.538325 1.531424 0.000000 2.474810 6.657580 7.882801 2.601198 1.541624 3.050417 3.180957 4.578684 2.566508 3.164453 5.306745 4.238213 5.014751 0.000000 5.659705 2.364854 2.487942 3.945311 5.220568 2.600209 4.631673 1.520173 6.358552 6.112369 2.405368 4.432533 3.302795 5.537344 0.000000 6.226718 4.853768 6.816737 3.992113 4.868440 4.607521 2.524769 4.843898 4.537808 3.042360 3.839621 1.520598 2.552280 5.233698 5.776291 0.000000 6.886021 1.416641 1.243783 4.900120 6.339657 3.793049 5.249128 2.449140 7.277076 6.785939 2.393677 4.702244 3.285849 6.751705 1.503644 5.826070 0.000000 5.992343 3.644398 3.022021 4.683774 5.692230 3.169155 5.535955 2.605946 7.013698 6.932443 3.718655 5.458856 4.423668 5.736303 1.355136 6.800071 2.500192 0.000000 2.527369 4.487289 6.241814 1.114235 2.129912 2.164467 2.171474 2.661644 2.690070 2.949702 3.081210 3.160633 3.619941 3.478542 4.157717 4.511523 5.008091 5.006255 0.000000 3.944467 4.017364 4.990344 2.187681 3.037951 1.106002 2.777414 2.184812 4.210472 3.993964 2.964613 3.024439 2.834685 2.936580 2.781698 4.370402 3.909799 3.157588 3.081875 0.000000 2.935292 4.560690 5.395066 2.180383 2.742909 1.110742 3.527829 2.158917 4.186569 4.548036 3.535515 4.197323 4.062983 3.034674 2.909323 5.674201 4.311845 3.074392 2.603302 1.778586 0.000000 4.301415 2.882146 4.074166 2.852835 4.148813 2.162235 3.840471 1.110841 5.121526 5.143320 2.166297 4.093652 3.492687 5.015100 2.140846 5.560153 2.948253 3.091731 2.520095 3.079272 2.414816 0.000000 2.875289 7.757320 9.504723 3.412316 2.213656 4.733944 3.396874 5.970781 1.103080 2.230469 6.252839 4.654032 5.938312 2.726204 7.300656 5.228059 8.278096 7.851825 3.750585 4.967776 4.953961 6.145217 0.000000 2.481784 6.834324 8.725104 2.764805 2.154444 4.253519 2.963480 5.153428 1.105406 2.204725 5.354122 4.252526 5.390658 3.473467 6.622650 5.040603 7.481845 7.359493 2.566851 4.835472 4.531094 5.077799 1.785055 0.000000 4.345130 6.626178 8.465392 3.223254 2.982199 4.376338 2.191234 5.413592 2.200502 1.108208 5.208327 2.908357 4.368515 3.166738 6.620154 3.027174 7.300852 7.341856 3.903240 4.246063 5.064569 5.939080 2.433533 3.079122 0.000000 4.462010 6.357698 8.470044 3.276646 3.378903 4.691313 2.210634 5.380068 2.213694 1.105673 4.938885 2.933000 4.395016 4.242896 6.770868 3.044404 7.275875 7.715105 3.452275 4.918870 5.435651 5.657380 2.790403 2.428872 1.773294 0.000000 5.329952 2.090780 4.325263 3.135138 4.674191 3.171931 3.098188 2.227783 5.039438 4.432034 1.101625 2.766255 2.176530 5.650528 3.298552 3.900539 3.208301 4.619879 2.845666 3.743470 4.043245 2.355092 6.129898 4.982804 5.227110 4.584564 0.000000 6.715749 2.516830 4.399973 4.197026 5.601208 4.060881 3.404782 3.507693 5.852466 4.706119 2.136639 2.156661 1.106720 6.054690 3.987090 2.561297 3.551994 5.149957 4.533682 3.907577 5.138842 4.287253 6.783456 6.192185 5.018934 4.895951 2.547406 0.000000 5.918765 2.796336 4.099285 3.522001 4.788522 2.942798 3.091592 2.774482 5.414395 4.500853 2.177325 2.190645 1.110422 4.894315 3.047446 3.094241 3.164636 3.925026 4.184626 2.432185 3.945927 3.826300 6.267037 5.964713 4.668728 5.071921 3.089906 1.766255 0.000000 3.441976 6.510538 7.783644 2.837024 2.198864 3.260051 2.894852 4.712828 2.832202 2.882156 5.185635 3.719816 4.581359 1.104965 5.606994 4.510499 6.679249 5.882308 3.865567 2.841704 3.547472 5.341076 2.986562 3.878036 2.573465 3.973560 5.603658 5.544717 4.379703 0.000000 2.714063 7.746886 8.966210 3.548200 2.178437 4.107602 4.065932 5.632649 2.820951 3.686844 6.376637 5.184279 6.073011 1.104071 6.593184 6.044009 7.839401 6.717060 4.290003 4.024386 3.958195 5.985591 2.545377 3.693771 3.566844 4.687748 6.655759 7.090819 5.966773 1.793986 0.000000 2.765502 6.494767 7.416506 2.911237 2.204724 2.786378 3.765731 4.307337 3.534128 4.092190 5.283391 4.671212 5.133507 1.107094 5.026335 5.806255 6.358235 4.994619 3.777369 2.584027 2.486619 4.767642 3.782742 4.322465 4.138757 5.178193 5.778318 6.214274 4.843090 1.782890 1.789183 0.000000 0.991543 6.665239 7.756982 2.833211 2.028611 3.110752 4.211384 4.281270 3.299151 4.442172 5.420761 5.393183 5.846832 2.577350 5.295046 6.706582 6.636646 5.425888 2.938552 3.738411 2.449575 4.135258 3.715527 3.449358 4.998872 5.279832 5.547549 6.921881 5.938629 3.616291 2.873885 2.448341 0.000000 6.140196 5.853889 7.837714 4.211701 4.758830 5.082315 2.680882 5.559374 4.136266 2.587701 4.715171 2.198471 3.519681 5.084123 6.607318 1.101854 6.801572 7.572013 4.746071 4.862174 6.072202 6.210856 4.650761 4.686966 2.352631 2.453467 4.684082 3.650285 4.007677 4.330850 5.733287 5.825911 6.727453 0.000000 6.891449 4.801364 6.884637 4.622901 5.629739 5.253792 3.216976 5.214938 5.205321 3.733250 3.967986 2.178192 2.870768 6.181565 6.139227 1.108671 5.956417 7.284125 4.923784 5.155185 6.342130 5.821420 5.954978 5.517618 3.893513 3.453010 3.817073 2.513448 3.622551 5.538822 6.999573 6.749598 7.409238 1.786408 0.000000 6.923236 5.050129 6.758682 4.656855 5.513444 4.999575 3.292989 5.226706 5.342520 3.880337 4.244027 2.173874 2.757370 5.612759 5.913672 1.108199 5.887386 6.835246 5.314850 4.534050 6.060913 6.084245 5.956211 5.967089 3.632987 4.027242 4.533036 2.615000 2.946789 4.754654 6.435435 6.077257 7.303363 1.787197 1.774486 0.000000 5.404627 4.511822 4.115427 4.503046 5.241551 2.992015 5.540476 2.927759 6.677517 6.800163 4.283162 5.699680 4.910641 5.147948 2.151266 7.092609 3.512375 1.095486 4.888470 2.985787 2.556335 3.324196 7.421673 7.062377 7.176214 7.673831 5.125607 5.777262 4.394934 5.427926 6.040604 4.283721 4.719368 7.741648 7.692071 7.170006 0.000000 7.076539 4.063319 2.754913 5.747806 6.769352 4.235508 6.509698 3.570417 8.083434 7.936114 4.470801 6.294875 5.120554 6.736737 2.124385 7.546969 2.713509 1.096189 6.069946 4.115559 4.157239 4.029298 8.915018 8.443544 8.300772 8.703813 5.397363 5.697538 4.533951 6.823265 7.706104 5.954221 6.480527 8.380931 7.986426 7.472489 1.876863 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="-2.84489"
                                 y3="-2.336518"
                                 z3="-0.907409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.994701"
                                 y3="0.965365"
                                 z3="-0.808832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.856278"
                                 y3="-0.139128"
                                 z3="0.058876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.24997"
                                 y3="-0.446366"
                                 z3="-0.425071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.627164"
                                 y3="-1.124475"
                                 z3="-0.09071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.011445"
                                 y3="-1.105896"
                                 z3="0.215064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.488126"
                                 y3="1.031631"
                                 z3="-0.082532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.29182"
                                 y3="-0.743953"
                                 z3="-0.525861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.632542"
                                 y3="-0.05896"
                                 z3="-0.579567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.0048"
                                 y3="1.292494"
                                 z3="-0.149277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.498646"
                                 y3="0.786337"
                                 z3="-0.755828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.559469"
                                 y3="1.962948"
                                 z3="0.282575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.948621"
                                 y3="1.704978"
                                 z3="0.348715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.798248"
                                 y3="-1.456169"
                                 z3="1.405055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.587568"
                                 y3="-1.155864"
                                 z3="0.154061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.948739"
                                 y3="3.383104"
                                 z3="0.661845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.632222"
                                 y3="-0.121285"
                                 z3="-0.161044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.862737"
                                 y3="-2.242673"
                                 z3="0.915325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.16543"
                                 y3="-0.553746"
                                 z3="-1.530893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.06645"
                                 y3="-0.822383"
                                 z3="1.281269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.123661"
                                 y3="-2.210566"
                                 z3="0.185745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.263797"
                                 y3="-1.224358"
                                 z3="-1.527057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.645295"
                                 y3="-0.21854"
                                 z3="-0.172563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.69368"
                                 y3="-0.136283"
                                 z3="-1.680569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.390765"
                                 y3="1.603258"
                                 z3="0.841975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.259709"
                                 y3="2.105842"
                                 z3="-0.85355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.128513"
                                 y3="1.117253"
                                 z3="-1.739227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.476922"
                                 y3="2.672255"
                                 z3="0.248198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.241507"
                                 y3="1.306227"
                                 z3="1.342824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.661051"
                                 y3="-0.557815"
                                 z3="2.033614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.809992"
                                 y3="-1.860237"
                                 z3="1.584151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.06285"
                                 y3="-2.211895"
                                 z3="1.742286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.298508"
                                 y3="-3.076057"
                                 z3="-0.536323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.039082"
                                 y3="3.525681"
                                 z3="0.731894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.557997"
                                 y3="4.111204"
                                 z3="-0.077304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.504826"
                                 y3="3.661334"
                                 z3="1.638386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.106819"
                                 y3="-2.998571"
                                 z3="1.154689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.873474"
                                 y3="-2.385478"
                                 z3="1.314884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a18 a38" 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/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,18,14,10,9,13,6,12,15,7,8,4,11,17,5,3,1,2/CRV:2.3,8.3,9.3,10.3,14.3,16.1/rA:38OOO1CCCC3CCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s5;s7s9;s2s8;s7;s11s12;s5;s8;s12;s2s3s15;s15;s4;s6;s6;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s14;s1;s16;s16;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7039915 0.2833703 0.2224942</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= 10161 LenP2D= 33500.</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= 9.51D-04 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= 214 214 214 214 214 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">-807.795600592002</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.925423635464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129823043462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.980050919693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054627284229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-807.391921044844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.588129874849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.142812561786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.750891516943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.186876224572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044063662786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.192394374484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005518149911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.192582037294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000187662810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.192644564989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062527695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.192649939912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005374924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.193044955792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000395015879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.193045196319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000240527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.193045186712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000009607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.193045445832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000259119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.193045482120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.193045484203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.193045484442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.193045484468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.193045484442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000026</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">-808.193045484</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">8.041814974885e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.646292513661e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.652512099701e+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=   939524096 MDV=   643857058</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857058 LenY=   643808217</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= 939523492 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=300908119.</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= 2.39D+02 7.77D+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= 9.34D+01 2.04D+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= 2.63D-01 4.53D-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= 1.01D-04 9.56D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.16D-08 1.19D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.35D-12 9.59D-08.</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= 7.69D-16 1.70D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 523 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 163.75 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">195.688 -2.082 174.537 10.561 -7.392 121.033</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">310.097 8.535 305.017 31.124 -22.523 227.138</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">PT3308.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-16T11:36:46.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.80207 -18.76352 -18.75797 -10.02518 -9.97102 -9.96525 -9.93911 -9.93420 -9.92241 -9.91711 -9.91420 -9.91350 -9.90993 -9.90899 -9.90374 -9.89750 -9.89635 -9.89517 -1.00127 -0.93683 -0.93281 -0.78972 -0.76308 -0.73713 -0.70903 -0.68008 -0.66675 -0.64211 -0.61670 -0.60287 -0.59343 -0.55737 -0.51977 -0.50723 -0.48991 -0.47791 -0.45704 -0.44510 -0.43280 -0.42997 -0.41816 -0.40693 -0.40241 -0.39541 -0.37988 -0.37847 -0.37346 -0.36993 -0.36172 -0.35806 -0.34954 -0.34381 -0.34070 -0.32403 -0.31877 -0.31626 -0.31381 -0.30926 -0.30047 -0.29734 -0.28448 -0.27199 -0.25195 -0.24949 -0.22670 -0.22260 -0.20264</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.09276 -0.02189 0.01503 0.02681 0.04300 0.06866 0.07600 0.08313 0.08741 0.08975 0.10631 0.10718 0.11052 0.11158 0.12108 0.12578 0.13290 0.13603 0.13837 0.14724 0.14825 0.15231 0.15461 0.16052 0.16683 0.17046 0.17517 0.18286 0.19068 0.19443 0.19991 0.20703 0.21101 0.21873 0.22315 0.22707 0.23434 0.24050 0.24805 0.26001 0.26280 0.27308 0.27988 0.28758 0.29056 0.30283 0.30818 0.31886 0.32383 0.32774 0.33502 0.34588 0.35042 0.36153 0.37231 0.37874 0.37994 0.38542 0.39635 0.40452 0.41060 0.42212 0.42907 0.43582 0.44096 0.45374 0.46593 0.47084 0.48193 0.49497 0.50460 0.50862 0.51436 0.51670 0.53110 0.53783 0.55013 0.57086 0.57651 0.58825 0.60930 0.62222 0.64604 0.65281 0.67578 0.70466 0.74329 0.76401 0.78171 0.79382 0.80945 0.81839 0.84123 0.84134 0.85576 0.88316 0.88908 0.89508 0.90698 0.91792 0.92733 0.94203 0.95002 0.97192 0.97917 0.98689 1.01909 1.03785 1.04617 1.07580 1.08483 1.09585 1.10738 1.11935 1.12686 1.13207 1.14365 1.16647 1.18413 1.18766 1.20508 1.21800 1.23002 1.25064 1.26107 1.26461 1.31181 1.32932 1.42806 1.44654 1.50157 1.59156 1.66835 1.77568 1.78035 22.34713 22.42547 22.52161 22.53393 22.55105 22.60945 22.62159 22.62307 22.63722 22.65603 22.67608 22.68893 22.70638 22.72444 22.80007 41.52324 41.55529 41.55765</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">-0.438922 -0.229657 -0.204597 -0.154907 0.188458 -0.496747 0.230434 -0.206779 -0.500517 -0.584867 -0.113510 0.217263 -0.543011 -0.771772 0.299869 -0.849151 0.076980 -0.690661 0.233494 0.229391 0.176447 0.263203 0.227416 0.237891 0.228449 0.229782 0.254933 0.242863 0.226845 0.237816 0.238911 0.217438 0.325552 0.248869 0.234138 0.233421 0.226639 0.258596</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">-0.113369 -0.229657 -0.204597 0.078587 0.188458 -0.090909 0.230434 0.056424 -0.035210 -0.126635 0.141423 0.217263 -0.073303 -0.077606 0.299869 -0.132723 0.076980 -0.205426</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">-1.85402238e+00 -3.52942825e-01 7.15042766e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.95687727e+02 -2.08242958e+00 1.74537006e+02 1.05608911e+01 -7.39205710e+00 1.21032654e+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">-7.2522 -0.0009 -0.0009 -0.0009 3.0682 8.4850 39.3099 72.5006 85.4663</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">39.1719 72.4977 85.4574 103.0688 132.3673 151.9268 166.9064 174.8071 205.8930 233.0990 258.4657 263.8618 275.8274 292.4124 306.4720 307.9957 325.8026 335.8670 374.5827 390.7171 421.2684 454.3282 497.0029 528.9231 531.8351 558.9569 578.7199 590.1538 616.6798 648.1759 701.5249 728.7827 741.2902 775.5124 785.4263 816.5510 833.2914 894.0364 911.5609 919.0123 935.7524 945.2757 955.8886 977.6715 987.8996 996.2232 1006.3037 1029.6707 1037.1477 1046.1569 1062.8122 1070.3432 1074.4151 1093.7063 1137.0996 1146.6466 1159.3029 1171.8049 1192.3697 1196.8429 1213.6729 1228.6356 1245.3131 1261.5106 1276.6121 1282.2992 1285.8993 1297.2038 1310.8825 1321.0075 1337.4315 1345.3476 1356.3992 1362.7043 1388.2767 1395.5358 1418.9495 1454.2866 1458.9260 1465.6267 1469.2955 1471.5948 1475.4129 1479.2929 1481.0037 1674.9817 1685.7655 1696.1844 2927.8707 2954.8172 2959.6209 2961.1823 2964.4410 2975.2924 2976.8378 3012.5876 3028.0648 3029.4243 3033.6981 3037.9041 3063.3755 3076.1302 3082.0765 3088.0925 3094.6740 3097.5725 3205.2588 3546.0808</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">4.1793 5.0727 3.6313 4.3803 2.4601 1.2246 2.9671 2.7100 2.9796 1.8039 2.1941 1.4178 1.1969 3.4311 3.0717 4.5486 3.9155 2.8429 3.7337 3.0123 3.2697 3.0850 3.5713 3.5695 2.6442 2.8673 3.1510 4.2450 3.4664 3.1890 2.9916 3.2129 3.9515 2.6961 2.0421 2.3262 2.0925 2.0818 2.4479 2.7880 3.0242 1.7962 1.8149 1.3950 1.9364 2.0628 1.8733 2.6910 2.1277 2.2324 1.7297 2.3619 1.7609 1.9114 2.2383 2.2153 2.3178 1.3576 1.5623 1.4664 2.0226 1.7332 2.0623 1.4607 1.6026 1.3908 1.4169 1.4566 1.4494 1.4848 1.8248 1.6134 1.5090 1.7180 1.2443 1.2181 1.1810 1.0855 1.0735 1.0666 1.0674 1.0633 1.0589 1.0673 1.0821 6.9639 11.0276 8.3284 1.0810 1.0761 1.0567 1.0546 1.0632 1.0427 1.0576 1.0656 1.0965 1.0933 1.0946 1.0966 1.0973 1.0892 1.1039 1.0997 1.0958 1.0617 1.1153 1.0657</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0038 0.0157 0.0156 0.0274 0.0254 0.0167 0.0487 0.0488 0.0744 0.0577 0.0864 0.0582 0.0537 0.1729 0.1700 0.2542 0.2449 0.1890 0.3087 0.2709 0.3419 0.3752 0.5198 0.5884 0.4407 0.5278 0.6218 0.8711 0.7767 0.7894 0.8674 1.0054 1.2793 0.9554 0.7422 0.9138 0.8561 0.9804 1.1984 1.3874 1.5602 0.9457 0.9770 0.7856 1.1134 1.2062 1.1177 1.6810 1.3485 1.4395 1.1512 1.5943 1.1976 1.3471 1.7052 1.7161 1.8353 1.0984 1.3087 1.2376 1.7553 1.5415 1.8843 1.3696 1.5389 1.3474 1.3804 1.4441 1.4675 1.5266 1.9231 1.7205 1.6357 1.8796 1.4129 1.3977 1.4010 1.3526 1.3462 1.3499 1.3577 1.3567 1.3582 1.3761 1.3984 11.5113 18.4640 14.1175 5.4597 5.5355 5.4537 5.4485 5.5048 5.4383 5.5219 5.6983 5.9238 5.9117 5.9352 5.9627 6.0671 6.0727 6.1781 6.1789 6.1830 6.0021 6.7509 7.8953</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">1.9715 3.2369 0.1423 1.2700 1.1767 0.7002 1.0946 0.0750 1.8193 0.4719 7.8182 56.7561 73.6205 4.9787 19.9428 3.8664 2.4201 0.7626 2.6296 7.7933 6.7156 6.2566 1.3538 4.6137 11.2203 1.0756 1.4291 7.0589 4.3341 2.0081 1.6235 3.0478 2.0718 0.7245 8.3499 1.8094 1.9946 1.2850 48.0279 67.5076 43.5348 0.0769 5.1129 36.4540 16.0025 17.6070 11.1953 94.5457 55.3456 5.9269 4.9617 4.2566 92.7027 26.8227 9.6243 0.5786 26.3538 3.9012 8.3606 0.9333 26.6458 13.2961 52.1640 18.1675 4.6995 7.1912 4.4500 16.7847 4.0423 4.0403 3.7728 6.6498 7.3002 12.6841 29.6537 15.7106 27.4654 5.9141 10.7169 17.5628 11.3610 4.5142 1.4743 4.1042 10.2829 51.5612 271.0410 1.5228 15.1588 15.8570 4.1942 63.5125 12.9342 25.8298 22.9686 21.1285 23.7920 18.1451 23.6079 21.7845 25.8898 22.9428 29.2689 38.6038 27.5881 5.0753 3.9056 3.9490</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>
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                            dictRef="cc:rotconst"
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               </property>
               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.883</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.688</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.661</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.381</scalar>
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               <property>
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000257279</scalar>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1298</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-25.6242 16.8786 8.7456 -9.6926 -1.9995 -3.2059</array>
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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">4.678E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.074E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.317824</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3350656</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H20O3)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.8505813 0.3765908 0.7118862</array>
                  <array dataType="xsd:double"
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                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a18 a38" 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/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,18,14,10,9,13,6,12,15,7,8,4,11,17,5,3,1,2/CRV:2.3,8.3,9.3,10.3,14.3,16.1/rA:38OOO1CCCC3CCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s5;s7s9;s2s8;s7;s11s12;s5;s8;s12;s2s3s15;s15;s4;s6;s6;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s14;s1;s16;s16;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
