<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000251438</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-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="0.61366"
                        y3="-0.39189"
                        z3="0.59013"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.13503"
                        y3="-0.38201"
                        z3="-0.39053"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.6438"
                        y3="-0.89171"
                        z3="0.20529"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.23639"
                        y3="-1.54722"
                        z3="0.35557"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.03231"
                        y3="-0.09307"
                        z3="1.46408"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.69935"
                        y3="0.04317"
                        z3="-1.02158"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.45921"
                        y3="0.45855"
                        z3="1.3470"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.71865"
                        y3="-0.12598"
                        z3="-0.55988"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.18907"
                        y3="-2.2901"
                        z3="-0.91513"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.17024"
                        y3="-2.48564"
                        z3="1.56735"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.02736"
                        y3="-0.59723"
                        z3="0.73482"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.72557"
                        y3="1.09336"
                        z3="0.00742"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.93692"
                        y3="0.88684"
                        z3="-1.05674"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.55862"
                        y3="1.37995"
                        z3="-0.81919"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.87303"
                        y3="2.02137"
                        z3="-0.34464"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.82649"
                        y3="0.85161"
                        z3="-0.06336"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.94601"
                        y3="1.95943"
                        z3="-0.05783"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.3821"
                        y3="-1.71618"
                        z3="0.05972"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.30843"
                        y3="0.73737"
                        z3="1.59747"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.94725"
                        y3="-0.72087"
                        z3="2.36913"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.62709"
                        y3="-0.5507"
                        z3="-1.95313"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.80786"
                        y3="0.71067"
                        z3="-1.0064"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.63862"
                        y3="1.18984"
                        z3="2.15976"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.1948"
                        y3="-0.35692"
                        z3="1.50617"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.43372"
                        y3="-0.75241"
                        z3="-1.42803"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.13019"
                        y3="-2.83339"
                        z3="-0.77771"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.56524"
                        y3="-3.02243"
                        z3="-1.22076"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.33671"
                        y3="-1.59589"
                        z3="-1.75052"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.29114"
                        y3="-1.92386"
                        z3="2.50213"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.79047"
                        y3="-3.0071"
                        z3="1.62976"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.95412"
                        y3="-3.2479"
                        z3="1.52895"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.29691"
                        y3="0.0408"
                        z3="1.59604"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.28448"
                        y3="-1.64176"
                        z3="0.96722"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.14472"
                        y3="1.34573"
                        z3="-2.02028"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.67953"
                        y3="1.78411"
                        z3="-0.28337"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.3838"
                        y3="1.57809"
                        z3="-1.89005"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.28236"
                        y3="2.70225"
                        z3="-1.10964"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.71236"
                        y3="2.63255"
                        z3="0.56006"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.71955"
                        y3="0.83971"
                        z3="-0.70802"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.11819"
                        y3="0.77493"
                        z3="0.99575"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.8306"
                        y3="1.43828"
                        z3="0.33037"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.18245"
                        y3="2.2779"
                        z3="-1.08088"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.81168"
                        y3="2.87087"
                        z3="0.54068"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
               </bondArray>
               <formula concise="C15H26O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</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/C15H26O2/c1-12-6-8-13(9-7-12)15(2,3)17-11-14-5-4-10-16-14/h6,13-14H,4-5,7-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,9,10,15,14,13,7,6,5,16,11,12,3,8,4,2,1/E:(2,3)/CRV:6.3,12.3/rA:43OOCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s2;s4;s4;s1s8;s7;s6s12;s8;s14;s2s15;s12;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/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-11301.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=000251438.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">000251438</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">4 11 8 16 4 5 6 18 9 10 7 19 20 13 21 22 12 23 24 11 14 25 26 27 28 29 30 31 32 33 13 17 34 15 35 36 16 37 38 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4534 1.4358 1.4493 1.4515 1.5598 1.5406 1.5435 1.1163 1.5322 1.5341 1.5343 1.1097 1.1047 1.4982 1.1071 1.1138 1.5061 1.108 1.1097 1.5415 1.5365 1.1078 1.0953 1.0948 1.0962 1.0973 1.0949 1.0941 1.1052 1.1005 1.3405 1.4979 1.0873 1.5376 1.106 1.103 1.5351 1.1029 1.1036 1.1015 1.1012 1.0976 1.0972 1.0986</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">4 8 4 4 4 5 5 6 1 1 1 3 3 9 3 3 3 7 7 19 3 3 3 13 13 21 5 5 5 12 12 23 2 2 2 11 11 14 4 4 4 26 26 27 4 4 4 29 29 30 1 1 1 8 8 32 7 7 13 6 6 12 8 8 8 15 15 35 14 14 14 16 16 37 2 2 2 15 15 39 12 12 12 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">11 16 5 6 18 6 18 18 3 9 10 9 10 10 7 19 20 19 20 20 13 21 22 21 22 22 12 23 24 23 24 24 11 14 25 14 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 32 33 32 33 33 13 17 17 12 34 34 15 35 36 35 36 36 16 37 38 37 38 38 15 39 40 39 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">118.5825 109.9836 111.5108 111.3217 107.3943 109.0517 108.8231 108.6576 102.0755 110.907 109.4851 111.9871 111.844 110.2758 111.0119 108.7635 110.8168 110.291 109.7814 106.0553 112.9214 109.9728 108.8656 109.6478 108.9056 106.3023 112.5743 109.385 109.9584 110.2197 108.6677 105.8116 106.6264 107.1374 104.0651 113.2465 111.7147 113.277 112.0259 111.3779 111.2465 107.1705 107.0978 107.6773 110.7929 111.9745 111.5658 106.9754 107.9185 107.389 108.2511 103.6561 112.7708 111.6313 111.269 109.0496 122.4848 115.2473 122.2633 123.6477 114.603 121.7383 105.5298 111.0496 110.8819 112.1787 111.112 106.1847 105.6419 111.1443 111.0745 111.5313 111.2376 106.3057 108.0853 104.1892 106.486 113.8643 113.1916 110.3263 111.512 112.5815 110.8738 107.0914 107.4434 107.0672</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="124">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">11 11 11 4 4 4 16 16 16 8 8 8 5 5 5 6 6 6 18 18 18 4 4 4 6 6 6 18 18 18 4 4 4 5 5 5 18 18 18 1 1 1 3 3 3 10 10 10 1 1 1 3 3 3 9 9 9 3 3 3 19 19 19 20 20 20 3 3 21 21 22 22 5 5 23 23 24 24 2 2 2 14 14 14 25 25 25 2 2 2 11 11 11 25 25 25 7 7 17 17 7 7 7 13 13 13 8 8 8 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">4 4 4 11 11 11 8 8 8 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="124">3 9 10 8 32 33 11 14 25 15 39 40 1 9 10 1 9 10 1 9 10 7 19 20 7 19 20 7 19 20 13 21 22 13 21 22 13 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 12 23 24 12 23 24 12 23 24 12 34 12 34 12 34 13 17 13 17 13 17 1 32 33 1 32 33 1 32 33 15 35 36 15 35 36 15 35 36 6 34 6 34 41 42 43 41 42 43 16 37 38 16 37 38 16 37 38 2 39 40 2 39 40 2 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="124">-177.8393 -58.3949 63.5202 105.2903 -136.0522 -18.2604 -101.943 19.5992 139.8358 -13.3739 -134.8108 108.5426 -58.6609 -177.3417 58.2917 63.3766 -55.3042 -179.6708 -177.7974 63.5218 -60.8447 -175.7476 62.7303 -53.4787 60.9141 -60.608 -176.817 -57.4643 -178.9864 64.8046 -169.1354 68.0376 -48.0543 -45.6846 -168.5117 75.3964 72.7975 -50.0295 -166.1214 72.367 -167.6098 -47.4726 -174.3203 -54.2971 65.8401 -49.0849 70.9383 -168.9245 47.2338 -72.106 167.4956 -65.1563 175.5039 55.1055 169.5269 50.1871 -70.2113 -45.7678 -168.6609 75.5483 74.8552 -48.0378 -163.8286 -168.6363 68.4706 -47.3201 17.2325 -163.9521 140.2403 -40.9442 -103.8259 74.9895 16.1653 -164.598 138.5895 -42.1738 -105.8838 73.3529 -178.4808 68.053 -54.0297 63.9405 -49.5257 -171.6083 -65.4066 -178.8727 59.0446 -17.7878 -139.5746 102.619 99.492 -22.2948 -140.1012 -131.9614 106.2518 -11.5546 -1.7171 179.5493 179.0994 0.3658 -51.0869 -171.4881 68.5925 128.1516 7.7504 -112.1689 9.6529 130.7792 -111.0796 130.7074 -108.1663 9.975 -110.603 10.5233 128.6646 1.6892 116.9312 -116.0007 -119.1855 -3.9435 123.1247 122.3152 -122.4428 4.6254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">258</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 11935 NPrTT= 59088 LenC2= 10828 LenP2D= 34740.</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= 222 RedAO= T EigKep= 1.61D-03 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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 17 out of a maximum of 258</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="123">0.00143 0.00250 0.00297 0.00339 0.00376 0.00436 0.00506 0.00563 0.00699 0.00858 0.01134 0.01252 0.01509 0.01700 0.02549 0.02869 0.02913 0.02957 0.03741 0.04077 0.04134 0.04455 0.04683 0.04833 0.04909 0.04984 0.05206 0.05330 0.05422 0.05442 0.05518 0.05559 0.05617 0.05714 0.05732 0.06002 0.06034 0.06256 0.06647 0.06770 0.06944 0.07083 0.07176 0.07247 0.07335 0.07718 0.08050 0.08559 0.09507 0.09513 0.09641 0.10096 0.11065 0.11298 0.11492 0.11964 0.13835 0.15063 0.15291 0.15807 0.15939 0.15997 0.16000 0.16001 0.16005 0.16018 0.16046 0.16154 0.16179 0.16928 0.17447 0.18125 0.18847 0.20857 0.21130 0.21719 0.23005 0.24798 0.26331 0.27011 0.27635 0.27852 0.27987 0.28218 0.28380 0.28749 0.29141 0.29244 0.29946 0.31107 0.31952 0.32019 0.32277 0.32634 0.32644 0.32688 0.32812 0.32913 0.32948 0.33024 0.33209 0.33255 0.33320 0.33358 0.33398 0.33456 0.33529 0.33624 0.33822 0.33925 0.33987 0.34121 0.34168 0.34228 0.34234 0.34298 0.34354 0.34662 0.35081 0.37214 0.38723 0.43755 0.54690</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.95474043D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00083102 0.00000060</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000051 0.00000034</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="254">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="254">2.82944 2.77844 2.82396 2.80706 2.96036 2.92999 2.93573 2.10148 2.92596 2.92754 2.92031 2.08944 2.08908 2.86829 2.09468 2.09788 2.87762 2.09737 2.10190 2.91436 2.92330 2.08833 2.08863 2.08989 2.08281 2.08319 2.08845 2.08960 2.09183 2.08984 2.57193 2.86558 2.07970 2.93273 2.08423 2.08898 2.91379 2.08506 2.08843 2.09686 2.08569 2.09562 2.08686 2.09528 2.06156 1.89674 1.97515 1.95943 1.85219 1.90471 1.88188 1.88626 1.81268 1.93155 1.91939 1.94227 1.94370 1.91255 1.94426 1.89012 1.93499 1.92167 1.90176 1.86962 1.97734 1.92336 1.89325 1.89174 1.92108 1.85311 1.97093 1.91302 1.92143 1.90801 1.90442 1.84150 1.86757 1.85327 1.87900 1.98320 1.91588 1.95866 1.93886 1.92235 1.94402 1.87728 1.88866 1.89062 1.93722 1.94488 1.92541 1.88512 1.89393 1.87524 1.93144 1.86661 1.96429 1.91127 1.90417 1.88474 2.10845 2.03552 2.13921 2.17711 2.02971 2.07635 1.80189 1.94139 1.92710 1.97950 1.92226 1.89099 1.78176 1.96777 1.93040 1.96436 1.92990 1.88886 1.84619 1.90441 1.87424 1.93981 1.99024 1.90553 1.93889 1.95275 1.94063 1.88410 1.85788 1.88577 -3.10346 -1.01751 1.09808 1.90521 -2.29735 -0.23037 -2.03540 0.08833 2.18931 0.32274 -1.76546 2.45442 -1.04473 -3.12336 1.02024 1.12098 -0.95765 -3.09724 -3.10512 1.09943 -1.04016 -3.02860 1.13883 -0.90757 1.05927 -1.05649 -3.10289 -0.98557 -3.10133 1.13545 -2.94430 1.21611 -0.80573 -0.73994 -2.86271 1.39864 1.30213 -0.82064 -2.84248 1.15691 -3.04811 -0.94993 -3.12014 -1.04197 1.05620 -0.96271 1.11545 -3.06956 0.82577 -1.27605 2.92568 -1.17391 3.00746 0.92601 2.95269 0.85088 -1.23057 -0.82831 -2.96010 1.30497 1.26894 -0.86285 -2.88097 -2.96855 1.18285 -0.83527 0.21874 -2.91625 2.35914 -0.77585 -1.90432 1.24389 0.28222 -2.86275 2.41682 -0.72816 -1.86056 1.27765 -3.09846 1.13126 -0.92814 1.14500 -0.90847 -2.96786 -1.06425 -3.11771 1.10608 -0.45781 -2.58653 1.59657 1.59024 -0.53848 -2.63856 -2.50636 1.64810 -0.45198 0.02540 -3.12296 -3.11260 0.02222 -0.98993 -3.09696 1.07584 2.14822 0.04119 -2.06919 0.63763 2.74947 -1.41621 2.74054 -1.43081 0.68670 -1.42014 0.69170 2.80921 -0.59703 1.46773 -2.65256 -2.71122 -0.64646 1.51643 1.45717 -2.76126 -0.59837</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">0.000018 0.000004 0.003794 0.000831</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">-9.659710e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">4 11 8 16 4 5 6 18 9 10 7 19 20 13 21 22 12 23 24 11 14 25 26 27 28 29 30 31 32 33 13 17 34 15 35 36 16 37 38 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4973 1.4703 1.4944 1.4854 1.5666 1.5505 1.5535 1.1121 1.5483 1.5492 1.5454 1.1057 1.1055 1.5178 1.1085 1.1101 1.5228 1.1099 1.1123 1.5422 1.5469 1.1051 1.1053 1.1059 1.1022 1.1024 1.1052 1.1058 1.1069 1.1059 1.361 1.5164 1.1005 1.5519 1.1029 1.1054 1.5419 1.1034 1.1051 1.1096 1.1037 1.109 1.1043 1.1088</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="86">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">4 8 4 4 4 5 5 6 1 1 1 3 3 9 3 3 3 7 7 19 3 3 3 13 13 21 5 5 5 12 12 23 2 2 2 11 11 14 4 4 4 26 26 27 4 4 4 29 29 30 1 1 1 8 8 32 7 7 13 6 6 12 8 8 8 15 15 35 14 14 14 16 16 37 2 2 2 15 15 39 12 12 12 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">11 16 5 6 18 6 18 18 3 9 10 9 10 10 7 19 20 19 20 20 13 21 22 21 22 22 12 23 24 23 24 24 11 14 25 14 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 32 33 32 33 33 13 17 17 12 34 34 15 35 36 35 36 36 16 37 38 37 38 38 15 39 40 39 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">118.1186 108.6749 113.168 112.2668 106.1225 109.1317 107.8238 108.0749 103.859 110.6698 109.9731 111.2837 111.3657 109.5811 111.3977 108.296 110.867 110.1038 108.9628 107.1212 113.293 110.2005 108.4752 108.3886 110.0697 106.1756 112.9262 109.6079 110.0898 109.3211 109.1152 105.5102 107.0037 106.1846 107.6587 113.6288 109.7717 112.2232 111.0883 110.1426 111.3839 107.5603 108.2124 108.3248 110.9943 111.4333 110.3178 108.0097 108.5143 107.4432 110.6635 106.9487 112.5455 109.5078 109.1006 107.9877 120.8051 116.627 122.5676 124.7393 116.2937 118.9659 103.2406 111.2332 110.4148 113.417 110.1377 108.3457 102.0873 112.7449 110.6037 112.5498 110.5753 108.2239 105.7789 109.1144 107.3861 111.143 114.0322 109.1786 111.09 111.8843 111.19 107.9511 106.4488 108.0469</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="123">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">11 11 11 4 4 4 16 16 16 8 8 8 5 5 5 6 6 6 18 18 18 4 4 4 6 6 6 18 18 18 4 4 4 5 5 5 18 18 18 1 1 1 3 3 3 10 10 10 1 1 1 3 3 3 9 9 9 3 3 3 19 19 19 20 20 20 3 3 21 21 22 22 5 5 23 23 24 24 2 2 2 14 14 14 25 25 25 2 2 2 11 11 11 25 25 25 7 7 17 17 7 7 7 13 13 13 8 8 8 35 35 35 36 36 36 14 14 14 37 37 37 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">4 4 4 11 11 11 8 8 8 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">3 9 10 8 32 33 11 14 25 15 39 40 1 9 10 1 9 10 1 9 10 7 19 20 7 19 20 7 19 20 13 21 22 13 21 22 13 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 12 23 24 12 23 24 12 23 24 12 34 12 34 12 34 13 17 13 17 13 17 1 32 33 1 32 33 1 32 33 15 35 36 15 35 36 15 35 36 6 34 6 34 41 42 43 41 42 43 16 37 38 16 37 38 16 37 38 2 39 40 2 39 40 2 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">-177.815 -58.2988 62.9152 109.1603 -131.6282 -13.1995 -116.6198 5.0607 125.4381 18.4915 -101.1533 140.6278 -59.8586 -178.9555 58.4553 64.2275 -54.8695 -177.4587 -177.9105 62.9925 -59.5967 -173.526 65.25 -52.0001 60.6918 -60.5323 -177.7824 -56.4692 -177.6933 65.0566 -168.6961 69.678 -46.1648 -42.3953 -164.0212 80.1359 74.6066 -47.0193 -162.8621 66.2862 -174.6437 -54.4272 -178.7706 -59.7005 60.516 -55.1593 63.9108 -175.8727 47.3129 -73.1122 167.6293 -67.2599 172.315 53.0565 169.1769 48.7518 -70.5067 -47.4585 -169.601 74.7692 72.705 -49.4375 -165.0674 -170.0851 67.7724 -47.8575 12.5327 -167.0886 135.1686 -44.4527 -109.1093 71.2694 16.1702 -164.0235 138.4735 -41.7202 -106.6023 73.204 -177.5289 64.8163 -53.1784 65.6035 -52.0513 -170.046 -60.9769 -178.6317 63.3736 -26.2304 -148.1973 91.477 91.1142 -30.8528 -151.1784 -143.604 94.429 -25.8966 1.4556 -178.9325 -178.339 1.2729 -56.7187 -177.4425 61.6413 123.0839 2.3601 -118.5561 36.5335 157.5328 -81.1429 157.0212 -81.9795 39.3449 -81.3681 39.6313 160.9556 -34.2071 84.0949 -151.9807 -155.3415 -37.0396 86.8848 83.4896 -158.2085</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.613659"
                                 y3="-0.391886"
                                 z3="0.590129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.135029"
                                 y3="-0.382013"
                                 z3="-0.39053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.643797"
                                 y3="-0.891708"
                                 z3="0.205285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.23639"
                                 y3="-1.547224"
                                 z3="0.355573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.032308"
                                 y3="-0.093068"
                                 z3="1.464082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.69935"
                                 y3="0.043167"
                                 z3="-1.021581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.45921"
                                 y3="0.458547"
                                 z3="1.346997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.718645"
                                 y3="-0.12598"
                                 z3="-0.559875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.189067"
                                 y3="-2.290103"
                                 z3="-0.915126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.170242"
                                 y3="-2.48564"
                                 z3="1.567354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.02736"
                                 y3="-0.597231"
                                 z3="0.734816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.725565"
                                 y3="1.09336"
                                 z3="0.007421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.936924"
                                 y3="0.88684"
                                 z3="-1.056739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.558622"
                                 y3="1.379952"
                                 z3="-0.819192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.873033"
                                 y3="2.021366"
                                 z3="-0.344639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.826493"
                                 y3="0.851611"
                                 z3="-0.063359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.946008"
                                 y3="1.959427"
                                 z3="-0.057831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.382103"
                                 y3="-1.716181"
                                 z3="0.059724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.308428"
                                 y3="0.737373"
                                 z3="1.597473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.947248"
                                 y3="-0.720866"
                                 z3="2.369125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.627092"
                                 y3="-0.550704"
                                 z3="-1.953128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.807855"
                                 y3="0.710667"
                                 z3="-1.006396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.638619"
                                 y3="1.189838"
                                 z3="2.159761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.194805"
                                 y3="-0.356923"
                                 z3="1.506166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.433724"
                                 y3="-0.752413"
                                 z3="-1.428034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.130188"
                                 y3="-2.833385"
                                 z3="-0.777707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.565237"
                                 y3="-3.022434"
                                 z3="-1.220761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.336708"
                                 y3="-1.595889"
                                 z3="-1.750522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.291144"
                                 y3="-1.92386"
                                 z3="2.502131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.790473"
                                 y3="-3.007099"
                                 z3="1.62976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.95412"
                                 y3="-3.247896"
                                 z3="1.528949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.296909"
                                 y3="0.0408"
                                 z3="1.596044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.284481"
                                 y3="-1.641762"
                                 z3="0.967219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.144715"
                                 y3="1.345725"
                                 z3="-2.020282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.679531"
                                 y3="1.784108"
                                 z3="-0.283367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.383801"
                                 y3="1.578094"
                                 z3="-1.890052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.282364"
                                 y3="2.702254"
                                 z3="-1.109645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.712361"
                                 y3="2.632547"
                                 z3="0.560057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.719553"
                                 y3="0.839709"
                                 z3="-0.708018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.11819"
                                 y3="0.774933"
                                 z3="0.995746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.830603"
                                 y3="1.438277"
                                 z3="0.330369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.18245"
                                 y3="2.277901"
                                 z3="-1.080877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.811677"
                                 y3="2.870869"
                                 z3="0.540681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                        </bondArray>
                        <formula concise="C15H26O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H26O2/c1-12-6-8-13(9-7-12)15(2,3)17-11-14-5-4-10-16-14/h6,13-14H,4-5,7-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,9,10,15,14,13,7,6,5,16,11,12,3,8,4,2,1/E:(2,3)/CRV:6.3,12.3/rA:43OOCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s2;s4;s4;s1s8;s7;s6s12;s8;s14;s2s15;s12;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 3.655385 0.000000 2.343936 5.831776 0.000000 1.453412 4.585160 1.559834 0.000000 2.802539 6.446636 1.540564 2.562944 0.000000 2.852524 5.883790 1.543463 2.562450 2.511562 0.000000 4.228989 7.835688 2.534249 3.923341 1.534287 2.979901 0.000000 2.413334 1.449267 4.494742 3.404440 5.164208 4.445274 6.491820 0.000000 2.459532 4.414366 2.563244 1.532175 3.927098 3.003598 5.097274 3.347894 0.000000 2.439933 5.176284 2.562658 1.534084 3.033538 3.928819 4.419740 4.294038 2.515958 0.000000 1.435845 2.398956 3.720822 2.484125 4.155348 4.169341 5.620666 1.541485 2.994569 3.014741 0.000000 4.623242 8.007748 2.883297 4.389560 2.529148 2.503457 1.506120 6.583043 5.255783 5.280431 6.040145 0.000000 4.117518 7.215701 2.535373 3.900279 2.851857 1.498202 2.496831 5.766987 4.459242 5.090581 5.482358 1.340538 0.000000 2.984707 2.402776 4.885726 4.214324 5.334770 4.467469 6.461862 1.536452 4.369588 5.299538 2.570298 6.344796 5.522736 0.000000 4.161862 2.418053 6.262893 5.487485 6.528044 5.951720 7.685429 2.447454 5.699634 6.349558 3.380648 7.663148 6.940443 1.537624 0.000000 4.440867 1.451548 6.706414 5.618069 7.090038 6.645179 8.414064 2.375970 5.665827 6.226061 3.251365 8.555767 7.826793 2.448197 1.535100 0.000000 6.071114 9.383936 4.370675 5.886256 3.875384 3.891228 2.537075 7.959138 6.720302 6.723674 7.469448 1.497936 2.486901 7.565377 8.823921 9.835093 0.000000 3.318083 6.667514 1.116261 2.172592 2.174643 2.175012 2.747121 5.378687 2.809027 2.785201 4.599039 3.114666 2.886180 5.896550 7.297910 7.653271 4.483026 0.000000 2.446301 5.902237 2.169001 2.812644 1.109697 2.737551 2.183196 4.649392 4.209662 3.418214 3.694973 2.915055 3.117560 4.605133 5.680491 6.356781 4.179167 3.088264 0.000000 3.135490 6.687646 2.191683 2.768446 1.104748 3.484550 2.172968 5.541073 4.220504 2.629641 4.299274 3.468641 3.911614 5.906070 6.982838 7.367037 4.697515 2.552074 1.769180 0.000000 3.393279 5.972621 2.185248 2.873535 3.471449 1.107106 3.907182 4.583337 2.720550 4.273194 4.536764 3.309122 2.141426 4.746941 6.281254 6.869241 4.572539 2.445394 3.790443 4.337433 0.000000 2.405248 5.099543 2.175908 2.698074 2.872027 1.113800 3.554111 3.651789 3.163353 4.152965 3.575033 3.112444 2.136938 3.437463 4.905769 5.714461 4.425323 3.082930 2.651683 3.839485 1.777219 0.000000 4.800777 8.330924 3.483120 4.724592 2.170265 3.898276 1.107953 7.038651 6.017981 5.088195 6.109616 2.156255 3.306064 6.878670 7.961682 8.758697 2.686866 3.799202 2.439402 2.560344 4.898120 4.274036 0.000000 4.895066 8.543080 2.913062 4.290656 2.178941 3.574475 1.109696 7.219256 5.368256 4.553272 6.274398 2.137696 3.114112 7.350701 8.612302 9.236221 2.894110 2.688060 3.088202 2.434885 4.312472 4.350189 1.768898 0.000000 2.741459 2.026832 4.394691 3.307943 5.361391 4.228528 6.625247 1.107835 2.768763 4.330943 2.206158 6.588190 5.627510 2.221096 3.307447 3.187566 7.980725 5.131711 5.037545 5.797614 4.099590 3.581371 7.315597 7.259707 0.000000 2.845821 3.897204 3.525816 2.192275 4.747245 4.042315 6.034381 3.146536 1.095330 2.703952 2.844825 6.293972 5.518997 4.449085 5.592795 5.268032 7.772350 3.779633 4.933421 4.882202 3.767604 4.045814 6.896127 6.301150 2.540192 0.000000 3.404248 5.454687 2.781527 2.183853 4.235784 3.274721 5.204391 4.428329 1.094850 2.866663 4.053079 5.332529 4.575393 5.413017 6.775378 6.739329 6.735169 2.578166 4.757197 4.482683 2.788072 3.747113 6.214245 5.264489 3.766925 1.762527 0.000000 2.646691 4.213112 2.871141 2.183219 4.266660 2.713557 5.312657 3.041693 1.096183 3.472313 3.167416 5.179236 4.166767 3.828826 5.250394 5.384695 6.588821 3.268546 4.399961 4.790993 2.233824 2.680289 6.233283 5.716263 2.283183 1.762775 1.768949 0.000000 2.611774 5.507793 2.858410 2.180038 2.731483 4.274200 4.128782 4.654791 3.470214 1.097279 3.202937 5.207921 5.250309 5.483386 6.403849 6.362011 6.580356 3.221893 2.989220 2.051235 4.849706 4.417860 4.584531 4.322708 4.923758 3.688463 3.891262 4.311244 0.000000 2.819829 4.707303 3.525575 2.192997 4.060433 4.746888 5.490944 4.100390 2.711497 1.094891 2.852767 6.311921 6.022751 5.326343 6.219798 5.834874 7.773131 3.767854 4.292726 3.642614 4.971477 4.829674 6.124707 5.647274 4.139322 2.437515 3.156526 3.691033 1.761912 0.000000 3.390591 6.147936 2.789151 2.187289 3.334612 4.229854 4.477310 5.253451 2.863171 1.094063 4.067665 5.370518 5.264346 6.266586 7.387615 7.263394 6.750500 2.558106 4.001575 2.842196 4.455625 4.703147 5.224743 4.342843 5.142827 3.136371 2.786210 3.892338 1.771918 1.764016 0.000000 2.008087 2.739331 4.281699 3.237004 4.333296 4.777243 5.776629 2.203103 4.022696 3.531367 1.105194 6.316787 5.928410 2.774020 3.189523 3.132064 7.673088 5.228806 3.672012 4.380714 5.323935 4.106212 6.071948 6.504507 3.129369 3.906004 5.050710 4.209589 3.373263 3.400026 4.624847 0.000000 2.120385 2.618201 4.071178 2.595735 4.613024 4.760800 6.127440 2.195019 2.890386 2.664199 1.100530 6.672538 6.144372 3.520962 4.202734 3.706862 8.142436 4.754586 4.355054 4.552024 5.001923 4.357938 6.672573 6.627399 2.559385 2.407722 3.848948 3.343956 3.011541 2.129593 3.658380 1.796271 0.000000 4.894784 7.657404 3.494569 4.740485 3.930441 2.187039 3.496364 6.219139 5.055167 6.033074 6.173816 2.124301 1.087275 5.828537 7.246589 8.222764 2.733587 3.779321 4.102462 4.997161 2.429842 2.625296 4.212007 4.054323 5.989317 6.106042 5.135538 4.565761 6.267796 6.910542 6.204603 6.662726 6.879419 0.000000 2.575661 3.276131 4.294564 3.895737 4.511664 3.872037 5.551744 2.191951 4.384039 5.007752 2.613132 5.456808 4.766010 1.106007 2.207147 3.289578 6.631694 5.372765 3.682542 5.144330 4.378722 2.803950 5.882580 6.503404 2.883229 4.676258 5.387071 3.921747 5.039006 5.235088 5.961684 2.636753 3.696825 5.146106 0.000000 3.628432 3.026117 5.168356 4.655733 5.791806 4.447737 6.772935 2.187546 4.553052 5.915296 3.427685 6.415584 5.429766 1.102979 2.191484 3.135495 7.564955 6.112914 5.148028 6.494905 4.541258 3.423441 7.267824 7.652231 2.376387 4.719111 5.505419 3.779448 6.221759 5.995979 6.791279 3.810996 4.305965 5.534929 1.766317 0.000000 5.091398 3.170416 7.054430 6.373701 7.369734 6.546709 8.426226 3.278166 6.458835 7.342089 4.401554 8.243986 7.444236 2.191833 1.102903 2.194464 9.317776 8.081158 6.515075 7.913764 6.798152 5.466938 8.701631 9.384211 3.931102 6.378848 7.502242 5.869664 7.440620 7.231484 8.353875 4.283237 5.213001 7.604665 2.881053 2.340366 0.000000 4.330133 3.189018 6.421422 5.753689 6.422419 6.204279 7.535050 3.138661 6.230750 6.502699 3.647086 7.615592 7.062189 2.191446 1.103555 2.191271 8.706448 7.503616 5.465916 6.822703 6.705143 5.155555 7.660115 8.506193 4.128604 6.191417 7.310812 5.883322 6.368716 6.441064 7.569307 3.129525 4.524858 7.438653 2.358731 2.979929 1.765692 0.000000 5.410376 2.025863 7.619111 6.503994 8.104285 7.468127 9.413717 3.155939 6.358057 7.136172 4.216498 9.475571 8.663626 3.208692 2.222160 1.101491 10.743868 8.529879 7.397180 8.407380 7.580022 6.535498 9.793984 10.228833 3.721552 5.878669 7.394433 5.999498 7.353288 6.675250 8.139438 4.202553 4.556735 8.975151 4.170611 3.615198 2.386606 2.975080 0.000000 4.670845 2.055940 7.009065 5.871436 7.218198 7.147303 8.590417 2.998236 6.110821 6.239037 3.391777 8.904504 8.313247 3.195534 2.213740 1.101213 10.188284 7.958403 6.454836 7.351462 7.480107 6.255455 8.843573 9.395398 3.926048 5.662972 7.185697 6.002113 6.230054 5.782290 7.303452 2.976396 3.724397 8.814637 3.805120 4.055833 2.974196 2.370002 1.807939 0.000000 6.704139 10.156130 4.793101 6.341062 4.249396 4.565233 2.759875 8.736651 7.189472 6.997638 8.127389 2.157417 3.255999 8.467821 9.744546 10.680491 1.097636 4.681453 4.748356 4.888647 5.180725 5.248272 2.865867 2.698347 8.728700 8.241817 7.073049 7.181364 6.834188 8.080126 6.868544 8.343340 8.703264 3.570451 7.543102 8.510361 10.292880 9.620145 11.612176 10.989032 0.000000 6.596583 9.714275 4.921656 6.415487 4.692729 4.138785 3.489151 8.275107 7.053179 7.404504 7.971479 2.170264 2.641594 7.797371 9.088984 10.161131 1.097248 5.009551 4.955283 5.600147 4.626273 4.647456 3.750871 3.822373 8.204232 8.128134 7.030773 6.776118 7.376830 8.423455 7.431312 8.252959 8.678336 2.429773 6.925795 7.641508 9.474366 9.051856 11.002776 10.614823 1.765414 0.000000 6.331057 9.565142 4.930004 6.362944 4.166831 4.485882 2.880731 8.179124 7.332288 7.161645 7.670582 2.150243 3.162724 7.641557 8.770954 9.865931 1.098630 5.212982 4.235725 4.944565 5.297908 4.805259 2.612154 3.425103 8.336657 8.341608 7.474353 7.190786 6.875459 8.192721 7.300459 7.723670 8.420287 3.415166 6.632939 7.704196 9.244111 8.527391 10.797762 10.158853 1.770526 1.765937 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8207084 0.2283598 0.2018704</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-9.92838 -9.89648 -9.89138 -9.88986 -9.88552 -9.88179 -9.87697 -9.87626 -9.87576 -9.87333 -9.87291 -9.87224 -0.94159 -0.93129 -0.75711 -0.72344 -0.70568 -0.68047 -0.67050 -0.65997 -0.62274 -0.61331 -0.59592 -0.54403 -0.53613 -0.52918 -0.51305 -0.48215 -0.45215 -0.44964 -0.42895 -0.42506 -0.41571 -0.39832 -0.39287 -0.38528 -0.37808 -0.36732 -0.36407 -0.36359 -0.35602 -0.35039 -0.34987 -0.34025 -0.33813 -0.33136 -0.31478 -0.31152 -0.30982 -0.30471 -0.29979 -0.29452 -0.27959 -0.27167 -0.25938 -0.25811 -0.25093 -0.23979 -0.20831 -0.18733 -0.17616</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="156">0.00935 0.05723 0.07218 0.08608 0.08920 0.09495 0.09731 0.10593 0.10825 0.11510 0.11780 0.12003 0.12751 0.12868 0.13634 0.13662 0.14824 0.14992 0.15231 0.15844 0.16300 0.16810 0.17073 0.17703 0.17924 0.18438 0.18648 0.19179 0.20061 0.20164 0.20625 0.21279 0.21872 0.22202 0.22964 0.23554 0.24740 0.24855 0.25145 0.25909 0.26215 0.27087 0.27569 0.28029 0.28205 0.28646 0.29401 0.30645 0.30900 0.31304 0.32144 0.33254 0.34406 0.34975 0.35038 0.35839 0.36575 0.37104 0.37718 0.38213 0.39050 0.39807 0.40393 0.40799 0.41554 0.41755 0.41929 0.42869 0.43831 0.44805 0.45338 0.45496 0.47287 0.48654 0.49942 0.50483 0.51185 0.51682 0.53942 0.54953 0.55423 0.56008 0.58974 0.61410 0.63934 0.64305 0.68070 0.71041 0.73162 0.77935 0.78840 0.81453 0.83192 0.85423 0.87507 0.89321 0.89978 0.91397 0.94622 0.95383 0.95929 0.97309 0.97369 0.99419 1.00452 1.00850 1.01890 1.04707 1.05905 1.06267 1.06440 1.07718 1.09574 1.10169 1.10311 1.11808 1.13024 1.13948 1.14929 1.16084 1.17742 1.19107 1.21531 1.22615 1.24440 1.25963 1.26325 1.29127 1.29678 1.31155 1.32886 1.37982 1.41091 1.43810 1.48075 1.52066 1.58818 1.75803 1.82315 22.41699 22.43946 22.52048 22.56113 22.60084 22.62080 22.62852 22.64888 22.65805 22.66796 22.68154 22.69371 22.70706 22.72591 22.78309 41.56316 41.59848</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="222">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   C  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  H  1S|2S|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|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2477 0.5065 0.3118</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.6443</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.7313 -102.1062 -103.0859</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.1719 0.2362 -1.2528</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.0902 2.5349 1.5553 8.1719 0.2362 -1.2528</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-8.2320 -0.1010 -25.8090 3.4383 41.5020 6.6641 3.8936 5.9034 -6.2028 -3.6764</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5644.4125 -1359.7093 -693.5159 243.3031 157.6051 94.3681 114.8202 170.1997 107.5268 -1143.9944 -1033.1634 -339.2793 9.3957 51.1832 27.5064</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.644393"
                                 y3="-0.318537"
                                 z3="0.571778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.27842"
                                 y3="-0.440019"
                                 z3="-0.367557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.682898"
                                 y3="-0.856441"
                                 z3="0.234164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.261812"
                                 y3="-1.496691"
                                 z3="0.391272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.113006"
                                 y3="-0.016645"
                                 z3="1.46451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.796189"
                                 y3="0.018685"
                                 z3="-1.04441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.577179"
                                 y3="0.460979"
                                 z3="1.33716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.83736"
                                 y3="-0.094435"
                                 z3="-0.560103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.134134"
                                 y3="-2.302559"
                                 z3="-0.870153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.190938"
                                 y3="-2.414604"
                                 z3="1.637226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.087557"
                                 y3="-0.567843"
                                 z3="0.701683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.887004"
                                 y3="1.067307"
                                 z3="-0.024902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.056563"
                                 y3="0.863515"
                                 z3="-1.083756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.786005"
                                 y3="1.436794"
                                 z3="-0.773948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.055396"
                                 y3="1.941341"
                                 z3="-0.037352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.068596"
                                 y3="0.817342"
                                 z3="-0.333237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.155079"
                                 y3="1.892298"
                                 z3="-0.129016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.394767"
                                 y3="-1.705086"
                                 z3="0.135604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.435164"
                                 y3="0.853159"
                                 z3="1.54519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.005464"
                                 y3="-0.600656"
                                 z3="2.39697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.775769"
                                 y3="-0.621222"
                                 z3="-1.949272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.899087"
                                 y3="0.669744"
                                 z3="-1.105732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.795907"
                                 y3="1.206798"
                                 z3="2.129465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.2731"
                                 y3="-0.385974"
                                 z3="1.525647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.473865"
                                 y3="-0.652075"
                                 z3="-1.442233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.127698"
                                 y3="-2.77087"
                                 z3="-0.747237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.596823"
                                 y3="-3.112899"
                                 z3="-1.04936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.164745"
                                 y3="-1.659414"
                                 z3="-1.7647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.278816"
                                 y3="-1.827297"
                                 z3="2.565978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.762588"
                                 y3="-2.972089"
                                 z3="1.674413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.008954"
                                 y3="-3.158241"
                                 z3="1.613307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="2.437318"
                                 y3="0.010521"
                                 z3="1.578323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.319151"
                                 y3="-1.634155"
                                 z3="0.881545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="-3.300372"
                                 y3="1.330647"
                                 z3="-2.049939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.849939"
                                 y3="1.864353"
                                 z3="-0.377178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.849711"
                                 y3="1.678085"
                                 z3="-1.850849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.396919"
                                 y3="2.925421"
                                 z3="-0.401181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.869074"
                                 y3="2.02018"
                                 z3="1.049119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.556077"
                                 y3="0.967144"
                                 z3="-1.318712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.845759"
                                 y3="0.69742"
                                 z3="0.441224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.041994"
                                 y3="1.301136"
                                 z3="0.177074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.326585"
                                 y3="2.255441"
                                 z3="-1.157722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.116933"
                                 y3="2.772545"
                                 z3="0.544101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                        </bondArray>
                        <formula concise="C15H26O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H26O2/c1-12-6-8-13(9-7-12)15(2,3)17-11-14-5-4-10-16-14/h6,13-14H,4-5,7-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,9,10,15,14,13,7,6,5,16,11,12,3,8,4,2,1/E:(2,3)/CRV:6.3,12.3/rA:43OOCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s2;s4;s4;s1s8;s7;s6s12;s8;s14;s2s15;s12;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 3.755431 0.000000 2.412387 6.006063 0.000000 1.497277 4.722932 1.566554 0.000000 2.913994 6.662285 1.550484 2.601787 0.000000 2.946562 6.129390 1.553522 2.590726 2.529091 0.000000 4.360634 8.088776 2.557439 3.964699 1.545362 3.006563 0.000000 2.477999 1.494376 4.652338 3.532181 5.348947 4.660164 6.712257 0.000000 2.505168 4.571297 2.571455 1.548350 3.965563 3.024018 5.126716 3.504193 0.000000 2.495286 5.281411 2.573402 1.549190 3.078049 3.960921 4.452599 4.402503 2.530845 0.000000 1.470289 2.441208 3.810275 2.545319 4.304701 4.298411 5.792369 1.542214 3.048895 3.078523 0.000000 4.775997 8.310451 2.937006 4.459743 2.557414 2.551570 1.522773 6.844936 5.314132 5.342965 6.236747 0.000000 4.223164 7.484258 2.565563 3.944225 2.856333 1.517836 2.508767 5.994180 4.500022 5.134356 5.630146 1.361005 0.000000 3.078745 2.432054 5.123116 4.387740 5.578843 4.804237 6.774887 1.546942 4.585241 5.432239 2.585322 6.725075 5.878795 0.000000 4.136790 2.414468 6.389784 5.535529 6.643681 6.241140 7.895376 2.429253 5.837854 6.309503 3.273312 7.990357 7.268881 1.551933 0.000000 4.656484 1.485434 6.978981 5.856015 7.450023 6.947582 8.812868 2.420996 5.862676 6.480039 3.446214 8.964392 8.159878 2.405861 1.541913 0.000000 6.246021 9.720469 4.443366 5.974949 3.929070 3.953544 2.586139 8.246940 6.791309 6.805271 7.694032 1.516399 2.524617 7.980241 9.211062 10.282061 0.000000 3.368866 6.810653 1.112056 2.158308 2.167074 2.173043 2.744753 5.518456 2.786371 2.759556 4.658862 3.152570 2.919336 6.126916 7.411542 7.892037 4.542083 0.000000 2.577782 6.162464 2.168615 2.868811 1.105684 2.744579 2.187535 4.856403 4.272602 3.497834 3.891056 2.919343 3.088753 4.851526 5.816772 6.769688 4.209578 3.074473 0.000000 3.229962 6.866994 2.201636 2.804643 1.105493 3.502923 2.172683 5.696795 4.260099 2.675840 4.430337 3.491096 3.919701 6.096236 7.008687 7.714082 4.745050 2.546585 1.778861 0.000000 3.507776 6.260021 2.198032 2.921756 3.483267 1.108455 3.900881 4.846468 2.763896 4.311714 4.685691 3.318380 2.143361 5.140681 6.650162 7.178187 4.588121 2.429944 3.808028 4.352356 0.000000 2.484566 5.346312 2.176907 2.709351 2.924188 1.110149 3.630907 3.852624 3.155571 4.187899 3.703837 3.202171 2.166272 3.778670 5.225447 6.019283 4.534543 3.068842 2.710795 3.886760 1.773901 0.000000 4.946645 8.610568 3.509120 4.777028 2.184292 3.934967 1.109881 7.275109 6.062880 5.133483 6.308966 2.160799 3.315005 7.197518 8.177873 9.208473 2.723600 3.797070 2.457548 2.558151 4.904968 4.375670 0.000000 5.009606 8.758747 2.932305 4.314039 2.192292 3.592218 1.112278 7.415793 5.369997 4.559806 6.416381 2.159930 3.138498 7.644710 8.787674 9.600558 2.950647 2.683358 3.096726 2.438743 4.285682 4.407115 1.768964 0.000000 2.741250 2.110998 4.486731 3.399859 5.467386 4.340685 6.751226 1.105099 2.919882 4.437426 2.180070 6.739863 5.745533 2.215268 3.346751 3.181460 8.148568 5.225130 5.144991 5.899704 4.279887 3.638302 7.451340 7.375680 0.000000 2.826185 3.937521 3.539441 2.202379 4.793719 4.052043 6.076630 3.181394 1.105257 2.747979 2.806069 6.356147 5.552481 4.522736 5.592879 5.345778 7.848607 3.784583 4.995705 4.940907 3.807361 4.009265 6.952636 6.326322 2.604703 0.000000 3.460804 5.601530 2.814000 2.190840 4.266748 3.353405 5.229780 4.598272 1.105923 2.805371 4.092598 5.417465 4.675829 5.676186 6.943533 6.932287 6.832037 2.572680 4.812912 4.491417 2.899691 3.795119 6.244906 5.251837 3.954634 1.783882 0.000000 2.736264 4.512345 2.837958 2.203779 4.279560 2.679571 5.302791 3.323113 1.102173 3.502845 3.312367 5.184455 4.147973 4.176015 5.575513 5.677249 6.602322 3.188157 4.452876 4.811472 2.208507 2.644041 6.250316 5.669436 2.539833 1.788252 1.790060 0.000000 2.665615 5.594512 2.889872 2.199758 2.802846 4.329546 4.198261 4.741914 3.493336 1.102376 3.265201 5.301924 5.317602 5.585922 6.305978 6.632826 6.698978 3.224733 3.092570 2.124740 4.907440 4.483458 4.665426 4.371956 5.002414 3.721022 3.850269 4.356569 0.000000 2.875954 4.789791 3.539871 2.207406 4.128892 4.783729 5.543759 4.192688 2.705187 1.105163 2.912412 6.389295 6.074970 5.433870 6.157477 6.077183 7.869777 3.733915 4.413540 3.715897 5.010082 4.873737 6.200810 5.662886 4.245517 2.457271 3.047419 3.729346 1.786046 0.000000 3.447065 6.266489 2.766680 2.193704 3.333271 4.216166 4.446435 5.376314 2.864684 1.105766 4.138792 5.368627 5.257506 6.419895 7.374148 7.518704 6.762690 2.493139 4.034553 2.854540 4.440320 4.696670 5.204526 4.283433 5.267563 3.207414 2.694755 3.877496 1.792232 1.782343 0.000000 2.082304 2.716449 4.419793 3.311507 4.551828 4.980098 6.036161 2.178054 4.080444 3.576651 1.106949 6.609400 6.164169 2.772908 2.992767 3.350918 8.006284 5.326706 3.963238 4.558731 5.531105 4.332473 6.370865 6.722328 3.092592 3.854798 5.085910 4.373680 3.424970 3.421976 4.681780 0.000000 2.152120 2.612460 4.127995 2.630710 4.753967 4.834998 6.274064 2.172010 2.879150 2.735087 1.105896 6.829048 6.244923 3.519849 4.079595 3.878786 8.325936 4.773100 4.552146 4.697544 5.080150 4.428800 6.857277 6.740222 2.527520 2.316163 3.797102 3.412435 3.102266 2.200363 3.732908 1.790090 0.000000 5.015414 7.962648 3.552000 4.815205 3.946693 2.234927 3.507903 6.474737 5.136917 6.106609 6.340778 2.124679 1.100530 6.219599 7.650542 8.558632 2.728614 3.848687 4.078229 5.018139 2.478778 2.663549 4.210500 4.083846 6.135333 6.174729 5.296738 4.585724 6.356815 6.992280 6.230576 6.915787 6.997334 0.000000 2.668121 3.347797 4.500822 4.043096 4.757615 4.140766 5.861913 2.201207 4.533229 5.150969 2.671326 5.802749 5.057142 1.102929 2.232813 3.384954 7.009468 5.569683 3.938263 5.351289 4.668546 3.084643 6.212182 6.795316 2.802862 4.705727 5.586726 4.145121 5.179000 5.364935 6.112426 2.757842 3.747546 5.441385 0.000000 3.836541 2.954273 5.596039 4.978743 6.204214 4.998834 7.276652 2.192716 4.917483 6.177565 3.484321 7.006458 6.011325 1.105439 2.193570 2.822671 8.190682 6.549534 5.529353 6.841735 5.166388 3.952902 7.760750 8.148344 2.395386 4.896579 5.956048 4.284316 6.448546 6.197392 7.090819 3.835369 4.326476 6.163106 1.790515 0.000000 5.054836 3.367694 7.188207 6.472004 7.383474 6.871496 8.525347 3.402501 6.761881 7.329352 4.330400 8.498091 7.763488 2.224862 1.103369 2.213541 9.611560 8.237520 6.488130 7.826453 7.285419 5.799323 8.745297 9.478778 4.192900 6.576876 7.862500 6.386799 7.297593 7.231672 8.384067 4.031764 5.172257 8.031812 2.759266 2.459926 0.000000 4.011984 2.868295 6.305831 5.464921 6.332969 6.362708 7.613196 2.850549 6.026562 6.041264 3.161072 7.887853 7.338356 2.199307 1.105148 2.190110 9.101632 7.344918 5.453712 6.572342 6.916040 5.403926 7.783358 8.503626 3.910804 5.804842 7.120137 5.931192 5.857383 5.913036 7.136492 2.523631 3.972972 7.840955 2.476997 3.092886 1.789261 0.000000 5.417709 2.125374 7.624936 6.545408 8.217603 7.418264 9.525031 3.015603 6.347411 7.293969 4.297536 9.531828 8.616467 2.861929 2.200679 1.109612 10.816661 8.513036 7.555950 8.569783 7.528378 6.465520 9.970304 10.321532 3.483843 5.823219 7.387658 6.013666 7.546237 6.888679 8.289462 4.362866 4.699530 8.894016 3.927713 2.848337 2.453642 3.092166 0.000000 5.301266 2.098677 7.690126 6.489918 8.055988 7.814548 9.468388 3.268051 6.583482 6.896146 3.974017 9.750936 9.033520 3.374228 2.231989 1.103700 11.080223 8.589046 7.365788 8.194610 8.095738 6.920028 9.801599 10.234306 4.091236 5.975079 7.631988 6.534117 6.956953 6.389419 7.951540 3.658182 4.250539 9.500452 4.242416 3.897641 2.787970 2.454896 1.803896 0.000000 6.891074 10.480419 4.864166 6.425280 4.339468 4.600387 2.850785 9.018535 7.226884 7.083334 8.358103 2.177028 3.270169 8.880113 10.119937 11.132820 1.108955 4.726664 4.826521 4.983806 5.139794 5.337953 2.977522 2.791769 8.885778 8.296992 7.116019 7.145555 6.979124 8.173421 6.876067 8.690680 8.889373 3.532272 7.931394 9.127813 10.580339 9.975307 11.698896 11.906003 0.000000 6.728233 10.007297 4.989750 6.490748 4.729224 4.180862 3.536234 8.516399 7.118814 7.483042 8.148486 2.183424 2.663819 8.162817 9.453860 10.526524 1.104320 5.094509 4.941183 5.641185 4.637891 4.703178 3.774682 3.909907 8.329563 8.190853 7.155520 6.771205 7.484294 8.510352 7.458451 8.532514 8.817304 2.399340 7.229433 8.225910 9.775877 9.459686 10.959834 11.393214 1.790024 0.000000 6.538228 9.971176 5.005816 6.466988 4.201227 4.597222 2.888446 8.526993 7.438447 7.236495 7.942776 2.178147 3.246450 8.122678 9.228250 10.408532 1.108773 5.256066 4.271023 4.949025 5.375680 4.993390 2.590376 3.413463 8.561177 8.449403 7.590056 7.271103 6.975234 8.297420 7.293347 8.109568 8.650330 3.479656 7.085963 8.390533 9.561919 9.031579 10.983746 11.157837 1.776370 1.790964 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8389342 0.2107006 0.1893748</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= 215 216 216 216 216 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 11935 NPrTT= 59088 LenC2= 10728 LenP2D= 34250.</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= 222 RedAO= T EigKep= 1.67D-03 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 215 216 216 216 216 MxSgAt= 43 MxSgA2= 43.</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">-736.201716153306</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.326743743254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125027589948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.594888574791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.268144831538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.597314975598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002426400807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.602631739335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005316763737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.602749289674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117550339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.602764321779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015032105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.602768502244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004180465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.602908877485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000140375241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.602909337556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000460071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.602909277025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000060531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.602909373131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.602909375793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.602909376029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.602909376051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.602909376060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-736.602909376</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.334977941674e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.331981032712e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.553587242271e+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=312081705.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169152 IEndB=      169152 NGot=   939524096 MDV=   632987064</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987064 LenY=   632937339</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=  24753 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">-9.74523468e-02 1.99275137e-01 1.22674806e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">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 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007330913 0.012642322 0.004281808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009230515 -0.013306892 -0.007883516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000543431 -0.005353789 -0.000360868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010482247 -0.004806766 -0.000806384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002304320 0.001639399 0.005069600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008038174 -0.003344159 -0.002678614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002418942 -0.003057015 0.005911247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001386440 -0.009937624 0.003672320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000545082 -0.000952958 -0.005940840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001214030 -0.000874674 0.005297694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000448797 0.005922152 -0.003402644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013614619 0.005080364 0.007357091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011280382 -0.004919093 -0.009441882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013415142 0.003720695 -0.006458125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004996999 0.013928672 0.003537639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011822838 -0.004066764 0.002072672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004568632 0.004619796 -0.004613006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001755798 0.002332731 0.000563235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001835074 -0.001816062 -0.002021829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001730378 -0.000370336 0.000504485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000456924 0.000321019 -0.000994090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000441328 -0.003213612 -0.000100824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001404676 0.001079663 0.000036682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001514379 -0.000687140 0.000865960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006653855 0.002294764 0.004478559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005759384 -0.003094294 0.002378310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005551222 -0.004709801 -0.000624358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001077232 0.002937488 -0.003192362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000671669 0.002056803 0.002781810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005732990 -0.003779467 -0.000984575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005389937 -0.005085630 -0.001506756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009345649 0.000190575 -0.000716076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003525780 -0.002297412 -0.000901267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005510595 0.006048035 -0.005222530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000925555 -0.002292916 -0.000366151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001195788 -0.001321857 -0.001083557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000241206 -0.000239619 -0.000595198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000270231 -0.000623598 0.001032333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004753800 0.005920167 0.002592948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004996924 0.006219836 0.003602032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005264754 -0.002673854 0.003964037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000035323 0.001109771 -0.005154310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000653862 0.004761081 0.005049302</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.013928672</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004935592</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-736.616733222840</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.616757360874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024138034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.616757369834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.616757503219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000133385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.616757525270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.616757527430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.616757527496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.616757527503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-736.616757528</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.327204740085e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.285406655554e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.530778768771e+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=312081705.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169152 IEndB=      169152 NGot=   939524096 MDV=   632987064</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987064 LenY=   632937339</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=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="222">-18.749283 -18.748582 -9.954002 -9.938432 -9.935131 -9.930836 -9.899431 -9.894678 -9.893939 -9.891391 -9.885144 -9.882122 -9.881342 -9.880725 -9.879321 -9.878304 -9.876981 -0.922793 -0.911923 -0.751929 -0.718643 -0.705204 -0.677549 -0.667448 -0.656958 -0.618993 -0.608040 -0.594519 -0.543916 -0.533930 -0.529882 -0.511169 -0.478812 -0.449391 -0.444925 -0.429623 -0.420803 -0.411510 -0.394430 -0.388637 -0.379049 -0.375798 -0.368656 -0.366089 -0.362373 -0.354363 -0.348291 -0.343274 -0.341002 -0.336927 -0.329488 -0.312612 -0.310673 -0.307562 -0.305216 -0.300998 -0.296032 -0.287982 -0.272082 -0.260992 -0.259455 -0.252229 -0.241005 -0.206198 -0.188639 -0.182768 0.004943 0.045845 0.072837 0.084855 0.085851 0.093353 0.095894 0.103436 0.104421 0.113332 0.117600 0.120219 0.126086 0.130944 0.133999 0.138509 0.142374 0.143447 0.145994 0.154222 0.155473 0.162637 0.166989 0.172662 0.175793 0.178574 0.181734 0.183756 0.189985 0.198224 0.202712 0.210085 0.212449 0.217920 0.222045 0.229481 0.231073 0.237366 0.244092 0.246497 0.247778 0.253022 0.264090 0.268596 0.273609 0.278691 0.283513 0.294575 0.302929 0.310121 0.321811 0.327436 0.337826 0.345065 0.346887 0.353202 0.362402 0.363948 0.366028 0.374507 0.383438 0.395180 0.397175 0.403388 0.406235 0.411897 0.419460 0.428419 0.438574 0.442055 0.449122 0.464222 0.467716 0.474256 0.483331 0.489380 0.498276 0.506099 0.531143 0.537963 0.542964 0.548226 0.579260 0.602424 0.619557 0.626880 0.674902 0.702687 0.733156 0.776389 0.783918 0.820650 0.856982 0.865804 0.872336 0.884004 0.896531 0.905541 0.928204 0.940509 0.955041 0.962580 0.967884 0.980149 1.001093 1.008827 1.014263 1.039507 1.060377 1.072393 1.080427 1.082855 1.089718 1.091822 1.095196 1.109884 1.127650 1.137021 1.145316 1.154235 1.170044 1.180425 1.209434 1.219346 1.244041 1.245701 1.260617 1.273778 1.284051 1.294209 1.316358 1.347260 1.381963 1.402593 1.445733 1.461818 1.573634 1.763126 1.798524 22.413228 22.444731 22.515524 22.550178 22.601059 22.617606 22.622220 22.641828 22.648979 22.656095 22.672048 22.674593 22.699917 22.715616 22.763032 41.551719 41.581380</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.327204740085D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5541.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Feb  9 07:53:10 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">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 H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.326859 -0.279023 -0.058126 0.390142 -0.477808 -0.488063 -0.527442 -0.039154 -0.770608 -0.760652 -0.327235 0.434433 -0.410712 -0.464161 -0.472791 -0.292373 -0.826746 0.202481 0.239612 0.201818 0.207687 0.240284 0.205165 0.204905 0.234177 0.215842 0.216725 0.241366 0.236754 0.207542 0.217884 0.214497 0.205900 0.202387 0.250398 0.219811 0.231274 0.225069 0.195361 0.219507 0.216551 0.225667 0.218511</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">-1.12276926e-01 1.95647872e-01 5.37961944e-02</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">-0.2854 0.4973 0.1367</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.5894</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.4708 -102.4817 -103.2857</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.1625 -0.8292 -1.5627</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.3914 1.5976 0.7937 9.1625 -0.8292 -1.5627</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-2.0233 -1.3919 -26.7319 2.4216 49.6110 4.6871 3.1840 5.5082 -6.3797 -4.2058</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6052.7500 -1311.4753 -699.4589 267.1773 150.1885 94.9436 106.7777 164.6198 103.4693 -1216.8801 -1113.9560 -336.6461 5.5903 48.8365 23.6330</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">-736.6167575</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.353E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.622E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.7779317,1.1878125,0.5901192,6.8120864,-0.6165099,-1.1617942</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H26O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1122769 0.1956479 0.0537962</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.64439313"
                        y3="-0.31853719"
                        z3="0.57177777">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001535 -0.000001689 0.000046576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000000059 -0.000015718 0.000019126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003844 -0.000000730 -0.000002718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000003960 -0.000007657 -0.000033418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001452 0.000001886 0.000001890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000521 -0.000004862 0.000002798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004097 -0.000003687 0.000003827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000656 0.000016238 -0.000001791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004126 0.000002330 0.000003237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000003627 -0.000000122 0.000007407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003889 0.000005278 -0.000015527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002314 0.000001117 0.000001714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000315 -0.000004639 0.000001562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000009168 -0.000001467 -0.000022532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000006875 -0.000016155 0.000015530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000013246 0.000012899 -0.000021499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001630 -0.000001058 -0.000000055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000492 -0.000001531 0.000001393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000602 -0.000000006 0.000000470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001073 0.000000287 -0.000001107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001864 0.000001281 0.000000251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000443 -0.000001199 0.000002016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000538 -0.000001367 0.000002085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000696 -0.000001865 0.000001990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004158 0.000006915 -0.000003507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000891 0.000000574 -0.000001874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000487 0.000001478 0.000002107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001459 -0.000000617 -0.000001788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004310 0.000000027 -0.000004082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000005855 0.000002511 -0.000003408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002988 -0.000001914 -0.000001705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000006542 0.000008073 -0.000005333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002100 0.000000542 0.000006997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000003972 0.000000089 0.000002528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000002450 -0.000000511 -0.000002205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000002417 0.000003985 -0.000004607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000000144 -0.000001318 0.000003150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000002254 0.000002636 0.000000033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000002030 0.000006991 -0.000003351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000001542 0.000003772 -0.000008476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000000669 -0.000003909 0.000003213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000000403 -0.000002595 0.000003852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000001627 -0.000004295 0.000005234</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.27842018"
                        y3="-0.4400193"
                        z3="-0.36755681"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.68289837"
                        y3="-0.85644109"
                        z3="0.23416387"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.26181198"
                        y3="-1.49669141"
                        z3="0.39127192"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.11300636"
                        y3="-0.01664529"
                        z3="1.46450959"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.79618948"
                        y3="0.01868489"
                        z3="-1.04441014"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.57717882"
                        y3="0.46097885"
                        z3="1.33716009"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.83735958"
                        y3="-0.09443494"
                        z3="-0.56010341"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.13413436"
                        y3="-2.30255854"
                        z3="-0.87015276"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.19093819"
                        y3="-2.41460404"
                        z3="1.63722595"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.08755675"
                        y3="-0.56784326"
                        z3="0.70168301"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.88700373"
                        y3="1.06730703"
                        z3="-0.02490172"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.05656264"
                        y3="0.86351525"
                        z3="-1.08375564"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.78600489"
                        y3="1.43679446"
                        z3="-0.77394798"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.05539639"
                        y3="1.94134145"
                        z3="-0.03735212"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.06859599"
                        y3="0.81734211"
                        z3="-0.33323732"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.15507933"
                        y3="1.89229751"
                        z3="-0.1290161"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.39476725"
                        y3="-1.705086"
                        z3="0.1356039"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.43516423"
                        y3="0.85315854"
                        z3="1.54519012"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.00546359"
                        y3="-0.600656"
                        z3="2.39696951"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.77576876"
                        y3="-0.62122183"
                        z3="-1.94927231"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.8990868"
                        y3="0.66974388"
                        z3="-1.10573216"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.79590665"
                        y3="1.20679809"
                        z3="2.1294647"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.27310008"
                        y3="-0.38597403"
                        z3="1.52564707"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.47386518"
                        y3="-0.6520753"
                        z3="-1.44223257"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.12769834"
                        y3="-2.77087026"
                        z3="-0.74723676"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.59682314"
                        y3="-3.1128991"
                        z3="-1.04936035"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.16474509"
                        y3="-1.65941444"
                        z3="-1.76469966"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.27881645"
                        y3="-1.82729672"
                        z3="2.56597765"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.76258767"
                        y3="-2.9720893"
                        z3="1.6744125"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.00895446"
                        y3="-3.15824102"
                        z3="1.61330661"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.43731773"
                        y3="0.01052097"
                        z3="1.57832325"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.31915101"
                        y3="-1.63415478"
                        z3="0.88154468"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.30037226"
                        y3="1.33064674"
                        z3="-2.049939"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.84993888"
                        y3="1.86435306"
                        z3="-0.37717827"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.84971121"
                        y3="1.67808453"
                        z3="-1.85084885"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.39691878"
                        y3="2.92542149"
                        z3="-0.40118092"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.86907415"
                        y3="2.02017966"
                        z3="1.04911938"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.55607709"
                        y3="0.96714434"
                        z3="-1.31871213"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.84575896"
                        y3="0.69741967"
                        z3="0.44122382"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.04199378"
                        y3="1.30113613"
                        z3="0.17707398"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.32658536"
                        y3="2.25544057"
                        z3="-1.1577223"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.11693268"
                        y3="2.77254461"
                        z3="0.54410091"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H26O2/c1-12-6-8-13(9-7-12)15(2,3)17-11-14-5-4-10-16-14/h6,13-14H,4-5,7-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,9,10,15,14,13,7,6,5,16,11,12,3,8,4,2,1/E:(2,3)/CRV:6.3,12.3/rA:43OOCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s2;s4;s4;s1s8;s7;s6s12;s8;s14;s2s15;s12;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000251438</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-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">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H26O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.64439"
                        y3="-0.31854"
                        z3="0.57178"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.27842"
                        y3="-0.44002"
                        z3="-0.36756"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.6829"
                        y3="-0.85644"
                        z3="0.23416"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.26181"
                        y3="-1.49669"
                        z3="0.39127"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.11301"
                        y3="-0.01665"
                        z3="1.46451"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.79619"
                        y3="0.01869"
                        z3="-1.04441"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.57718"
                        y3="0.46098"
                        z3="1.33716"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.83736"
                        y3="-0.09444"
                        z3="-0.5601"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.13413"
                        y3="-2.30256"
                        z3="-0.87015"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.19094"
                        y3="-2.4146"
                        z3="1.63723"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.08756"
                        y3="-0.56784"
                        z3="0.70168"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.8870"
                        y3="1.06731"
                        z3="-0.0249"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.05656"
                        y3="0.86352"
                        z3="-1.08376"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.78601"
                        y3="1.43679"
                        z3="-0.77395"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.0554"
                        y3="1.94134"
                        z3="-0.03735"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.0686"
                        y3="0.81734"
                        z3="-0.33324"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.15508"
                        y3="1.8923"
                        z3="-0.12902"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.39477"
                        y3="-1.70509"
                        z3="0.1356"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.43516"
                        y3="0.85316"
                        z3="1.54519"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.00546"
                        y3="-0.60066"
                        z3="2.39697"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.77577"
                        y3="-0.62122"
                        z3="-1.94927"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.89909"
                        y3="0.66974"
                        z3="-1.10573"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.79591"
                        y3="1.2068"
                        z3="2.12947"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.2731"
                        y3="-0.38597"
                        z3="1.52565"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.47386"
                        y3="-0.65208"
                        z3="-1.44223"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.1277"
                        y3="-2.77087"
                        z3="-0.74724"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.59682"
                        y3="-3.1129"
                        z3="-1.04936"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.16475"
                        y3="-1.65941"
                        z3="-1.7647"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.27882"
                        y3="-1.8273"
                        z3="2.56598"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.76259"
                        y3="-2.97209"
                        z3="1.67441"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.00895"
                        y3="-3.15824"
                        z3="1.61331"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.43732"
                        y3="0.01052"
                        z3="1.57832"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.31915"
                        y3="-1.63416"
                        z3="0.88155"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.30037"
                        y3="1.33065"
                        z3="-2.04994"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.84994"
                        y3="1.86435"
                        z3="-0.37718"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.84971"
                        y3="1.67809"
                        z3="-1.85085"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.39692"
                        y3="2.92542"
                        z3="-0.40118"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.86907"
                        y3="2.02018"
                        z3="1.04912"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.55608"
                        y3="0.96714"
                        z3="-1.31871"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.84576"
                        y3="0.69742"
                        z3="0.44122"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.04199"
                        y3="1.30114"
                        z3="0.17707"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.32658"
                        y3="2.25544"
                        z3="-1.15772"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.11693"
                        y3="2.77255"
                        z3="0.5441"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
               </bondArray>
               <formula concise="C15H26O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</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/C15H26O2/c1-12-6-8-13(9-7-12)15(2,3)17-11-14-5-4-10-16-14/h6,13-14H,4-5,7-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,9,10,15,14,13,7,6,5,16,11,12,3,8,4,2,1/E:(2,3)/CRV:6.3,12.3/rA:43OOCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s2;s4;s4;s1s8;s7;s6s12;s8;s14;s2s15;s12;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/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-12266.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=000251438-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">000251438</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000442 0.000112 0.076879 0.026381</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">-3.674253e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1285.2906590646</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.644393"
                                 y3="-0.318537"
                                 z3="0.571778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.27842"
                                 y3="-0.440019"
                                 z3="-0.367557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.682898"
                                 y3="-0.856441"
                                 z3="0.234164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.261812"
                                 y3="-1.496691"
                                 z3="0.391272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.113006"
                                 y3="-0.016645"
                                 z3="1.46451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.796189"
                                 y3="0.018685"
                                 z3="-1.04441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.577179"
                                 y3="0.460979"
                                 z3="1.33716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.83736"
                                 y3="-0.094435"
                                 z3="-0.560103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.134134"
                                 y3="-2.302559"
                                 z3="-0.870153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.190938"
                                 y3="-2.414604"
                                 z3="1.637226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.087557"
                                 y3="-0.567843"
                                 z3="0.701683">
                              <property dictRef="g:atomicType">
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                                 x3="-3.887004"
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.056563"
                                 y3="0.863515"
                                 z3="-1.083756">
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                           <atom elementType="C"
                                 id="a14"
                                 x3="2.786005"
                                 y3="1.436794"
                                 z3="-0.773948">
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                           <atom elementType="C"
                                 id="a15"
                                 x3="4.055396"
                                 y3="1.941341"
                                 z3="-0.037352">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.068596"
                                 y3="0.817342"
                                 z3="-0.333237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.155079"
                                 y3="1.892298"
                                 z3="-0.129016">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.394767"
                                 y3="-1.705086"
                                 z3="0.135604">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.435164"
                                 y3="0.853159"
                                 z3="1.54519">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.005464"
                                 y3="-0.600656"
                                 z3="2.39697">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.775769"
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                                 z3="-1.949272">
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                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.899087"
                                 y3="0.669744"
                                 z3="-1.105732">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.795907"
                                 y3="1.206798"
                                 z3="2.129465">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.2731"
                                 y3="-0.385974"
                                 z3="1.525647">
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                           <atom elementType="H"
                                 id="a25"
                                 x3="2.473865"
                                 y3="-0.652075"
                                 z3="-1.442233">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a26"
                                 x3="1.127698"
                                 y3="-2.77087"
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                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.596823"
                                 y3="-3.112899"
                                 z3="-1.04936">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.164745"
                                 y3="-1.659414"
                                 z3="-1.7647">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.278816"
                                 y3="-1.827297"
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                                 id="a30"
                                 x3="0.762588"
                                 y3="-2.972089"
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                           </atom>
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                                 id="a31"
                                 x3="-1.008954"
                                 y3="-3.158241"
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                           </atom>
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                                 id="a32"
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                                 y3="0.010521"
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                                 id="a33"
                                 x3="2.319151"
                                 y3="-1.634155"
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                                 id="a34"
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                                 z3="-2.049939">
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                           </atom>
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                                 y3="1.864353"
                                 z3="-0.377178">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.849711"
                                 y3="1.678085"
                                 z3="-1.850849">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.396919"
                                 y3="2.925421"
                                 z3="-0.401181">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.869074"
                                 y3="2.02018"
                                 z3="1.049119">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.556077"
                                 y3="0.967144"
                                 z3="-1.318712">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.845759"
                                 y3="0.69742"
                                 z3="0.441224">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.041994"
                                 y3="1.301136"
                                 z3="0.177074">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.326585"
                                 y3="2.255441"
                                 z3="-1.157722">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.116933"
                                 y3="2.772545"
                                 z3="0.544101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                        </bondArray>
                        <formula concise="C15H26O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H26O2/c1-12-6-8-13(9-7-12)15(2,3)17-11-14-5-4-10-16-14/h6,13-14H,4-5,7-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,9,10,15,14,13,7,6,5,16,11,12,3,8,4,2,1/E:(2,3)/CRV:6.3,12.3/rA:43OOCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s2;s4;s4;s1s8;s7;s6s12;s8;s14;s2s15;s12;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.875954 4.789791 3.539871 2.207407 4.128892 4.783729 5.543760 4.192688 2.705188 1.105163 2.912412 6.389296 6.074971 5.433869 6.157477 6.077183 7.869778 3.733915 4.413540 3.715898 5.010082 4.873738 6.200810 5.662886 4.245517 2.457271 3.047419 3.729347 1.786046 0.000000 3.447065 6.266488 2.766680 2.193704 3.333271 4.216166 4.446436 5.376314 2.864684 1.105766 4.138792 5.368627 5.257506 6.419895 7.374148 7.518704 6.762691 2.493139 4.034554 2.854540 4.440320 4.696670 5.204526 4.283433 5.267563 3.207414 2.694755 3.877497 1.792232 1.782343 0.000000 2.082305 2.716448 4.419793 3.311507 4.551828 4.980098 6.036162 2.178053 4.080445 3.576651 1.106949 6.609401 6.164170 2.772908 2.992766 3.350917 8.006284 5.326705 3.963238 4.558731 5.531105 4.332473 6.370866 6.722328 3.092592 3.854798 5.085910 4.373680 3.424970 3.421975 4.681780 0.000000 2.152120 2.612461 4.127994 2.630710 4.753967 4.834998 6.274064 2.172010 2.879151 2.735087 1.105897 6.829048 6.244923 3.519849 4.079594 3.878786 8.325936 4.773100 4.552146 4.697545 5.080150 4.428801 6.857277 6.740222 2.527521 2.316163 3.797102 3.412435 3.102265 2.200363 3.732907 1.790090 0.000000 5.015414 7.962648 3.552000 4.815205 3.946693 2.234927 3.507903 6.474737 5.136917 6.106609 6.340778 2.124679 1.100529 6.219598 7.650541 8.558632 2.728614 3.848687 4.078229 5.018139 2.478778 2.663548 4.210500 4.083847 6.135333 6.174729 5.296738 4.585724 6.356815 6.992280 6.230576 6.915787 6.997334 0.000000 2.668121 3.347797 4.500822 4.043096 4.757615 4.140765 5.861913 2.201207 4.533229 5.150968 2.671326 5.802749 5.057143 1.102929 2.232812 3.384954 7.009468 5.569683 3.938263 5.351289 4.668546 3.084644 6.212183 6.795316 2.802862 4.705727 5.586726 4.145121 5.179000 5.364935 6.112426 2.757842 3.747546 5.441385 0.000000 3.836541 2.954273 5.596038 4.978743 6.204214 4.998834 7.276652 2.192716 4.917484 6.177566 3.484321 7.006459 6.011325 1.105439 2.193570 2.822672 8.190681 6.549534 5.529352 6.841736 5.166388 3.952902 7.760751 8.148343 2.395386 4.896579 5.956048 4.284316 6.448546 6.197392 7.090820 3.835369 4.326477 6.163106 1.790516 0.000000 5.054836 3.367693 7.188207 6.472004 7.383473 6.871495 8.525347 3.402501 6.761882 7.329352 4.330399 8.498091 7.763489 2.224862 1.103369 2.213541 9.611560 8.237520 6.488129 7.826454 7.285420 5.799323 8.745298 9.478778 4.192899 6.576876 7.862500 6.386798 7.297593 7.231672 8.384066 4.031763 5.172257 8.031811 2.759266 2.459926 0.000000 4.011984 2.868295 6.305830 5.464921 6.332968 6.362708 7.613196 2.850548 6.026562 6.041264 3.161072 7.887854 7.338357 2.199307 1.105147 2.190110 9.101631 7.344918 5.453711 6.572342 6.916040 5.403926 7.783359 8.503626 3.910804 5.804843 7.120137 5.931192 5.857383 5.913036 7.136491 2.523631 3.972972 7.840955 2.476996 3.092886 1.789260 0.000000 5.417709 2.125373 7.624936 6.545408 8.217603 7.418263 9.525031 3.015603 6.347411 7.293968 4.297536 9.531829 8.616467 2.861929 2.200679 1.109612 10.816661 8.513035 7.555950 8.569784 7.528378 6.465520 9.970304 10.321532 3.483842 5.823218 7.387657 6.013666 7.546237 6.888678 8.289461 4.362866 4.699529 8.894016 3.927713 2.848337 2.453642 3.092166 0.000000 5.301266 2.098677 7.690126 6.489918 8.055988 7.814548 9.468388 3.268051 6.583483 6.896146 3.974017 9.750937 9.033520 3.374228 2.231989 1.103700 11.080223 8.589046 7.365788 8.194611 8.095738 6.920028 9.801599 10.234306 4.091237 5.975079 7.631988 6.534117 6.956953 6.389419 7.951540 3.658182 4.250540 9.500452 4.242416 3.897641 2.787969 2.454896 1.803896 0.000000 6.891074 10.480419 4.864166 6.425280 4.339468 4.600387 2.850785 9.018535 7.226884 7.083334 8.358104 2.177028 3.270169 8.880113 10.119937 11.132820 1.108955 4.726664 4.826521 4.983806 5.139794 5.337953 2.977522 2.791769 8.885778 8.296991 7.116019 7.145555 6.979124 8.173421 6.876067 8.690680 8.889373 3.532272 7.931394 9.127814 10.580340 9.975307 11.698896 11.906004 0.000000 6.728232 10.007297 4.989751 6.490747 4.729225 4.180863 3.536234 8.516400 7.118814 7.483042 8.148486 2.183423 2.663818 8.162817 9.453859 10.526523 1.104320 5.094509 4.941183 5.641185 4.637891 4.703177 3.774682 3.909907 8.329563 8.190853 7.155520 6.771205 7.484294 8.510352 7.458451 8.532514 8.817304 2.399340 7.229433 8.225909 9.775876 9.459685 10.959834 11.393214 1.790025 0.000000 6.538228 9.971176 5.005816 6.466988 4.201227 4.597222 2.888446 8.526993 7.438447 7.236495 7.942777 2.178147 3.246450 8.122679 9.228250 10.408532 1.108772 5.256067 4.271024 4.949025 5.375680 4.993390 2.590377 3.413463 8.561177 8.449404 7.590057 7.271103 6.975235 8.297421 7.293347 8.109568 8.650331 3.479656 7.085963 8.390533 9.561920 9.031579 10.983747 11.157838 1.776370 1.790964 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H26O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.574728"
                                 y3="0.43339"
                                 z3="-0.417871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.259798"
                                 y3="0.233559"
                                 z3="0.277532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.712873"
                                 y3="0.863016"
                                 z3="0.216095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.286408"
                                 y3="1.508786"
                                 z3="0.168478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.237803"
                                 y3="0.439815"
                                 z3="-1.180097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.77465"
                                 y3="-0.357846"
                                 z3="1.174797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.704532"
                                 y3="-0.041611"
                                 z3="-1.108835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.82362"
                                 y3="-0.142036"
                                 z3="0.449222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.20533"
                                 y3="1.890516"
                                 z3="1.586175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.263853"
                                 y3="2.760874"
                                 z3="-0.743529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.014044"
                                 y3="0.698224"
                                 z3="-0.55923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.950088"
                                 y3="-1.030042"
                                 z3="0.023218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.053334"
                                 y3="-1.164157"
                                 z3="1.038196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.742748"
                                 y3="-1.665466"
                                 z3="0.1930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.952081"
                                 y3="-1.933348"
                                 z3="-0.742013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.011588"
                                 y3="-0.960692"
                                 z3="-0.186244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.232088"
                                 y3="-1.83704"
                                 z3="-0.045293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.394007"
                                 y3="1.647687"
                                 z3="0.612348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.590152"
                                 y3="-0.370156"
                                 z3="-1.563546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.169378"
                                 y3="1.27832"
                                 z3="-1.897275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.683251"
                                 y3="-0.022889"
                                 z3="2.227472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.893795"
                                 y3="-1.004328"
                                 z3="0.978367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.990102"
                                 y3="-0.50997"
                                 z3="-2.073679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.38673"
                                 y3="0.828419"
                                 z3="-0.98711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.52831"
                                 y3="0.12466"
                                 z3="1.480197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.202454"
                                 y3="2.365678"
                                 z3="1.546701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.491152"
                                 y3="2.614378"
                                 z3="2.048778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.270898"
                                 y3="1.006013"
                                 z3="2.2405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.422525"
                                 y3="2.483852"
                                 z3="-1.798666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.700835"
                                 y3="3.295323"
                                 z3="-0.671929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.058208"
                                 y3="3.469034"
                                 z3="-0.443152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.295402"
                                 y3="0.410232"
                                 z3="-1.590362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.263953"
                                 y3="1.76685"
                                 z3="-0.422877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.252523"
                                 y3="-1.900386"
                                 z3="1.831578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.773472"
                                 y3="-1.944582"
                                 z3="-0.253151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.863181"
                                 y3="-2.222693"
                                 z3="1.140095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.287193"
                                 y3="-2.984264"
                                 z3="-0.715555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.699897"
                                 y3="-1.67721"
                                 z3="-1.787071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.552028"
                                 y3="-1.406565"
                                 z3="0.674199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.744731"
                                 y3="-0.617948"
                                 z3="-0.936699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.118868"
                                 y3="-1.173439"
                                 z3="-0.100407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.352572"
                                 y3="-2.493767"
                                 z3="0.834318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.258007"
                                 y3="-2.47181"
                                 z3="-0.954013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                        </bondArray>
                        <formula concise="C15H26O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.15929999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H26O2/c1-12-6-8-13(9-7-12)15(2,3)17-11-14-5-4-10-16-14/h6,13-14H,4-5,7-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,9,10,15,14,13,7,6,5,16,11,12,3,8,4,2,1/E:(2,3)/CRV:6.3,12.3/rA:43OOCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s2;s4;s4;s1s8;s7;s6s12;s8;s14;s2s15;s12;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8389342 0.2107006 0.1893748</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= 11935 NPrTT= 59088 LenC2= 10728 LenP2D= 34250.</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= 222 RedAO= T EigKep= 1.67D-03 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 215 215 215 215 215 MxSgAt= 43 MxSgA2= 43.</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">-736.236651825906</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.354585367149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117933541243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.607101754187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.252516387039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.609785010147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002683255960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.616340401769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006555391622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.616487680794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147279025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.616511408724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023727930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.616517131021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005722297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.616681583628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164452607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.616682436365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000852737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.616682343005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000093360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.616682480943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.616682483219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.616682483392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.616682483459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.616682483464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-736.616682483</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.327208901424e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.285407382601e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.530779150911e+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=312082081.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169528 IEndB=      169528 NGot=   939524096 MDV=   632986688</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632986688 LenY=   632936963</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=  24753 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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 939523440 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=311925015.</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= 24753 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.79D+02 5.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 3.51D+01 2.10D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 6.74D-02 2.46D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.23D-05 2.42D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 8.12D-10 2.23D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 3.26D-14 1.94D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 572 with 132 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 165.01 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">199.423 3.233 151.698 6.809 -2.432 143.922</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">282.987 -1.261 240.854 22.221 -3.213 255.142</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">PT3383.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Feb  9 08:07:25 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-18.74927 -18.74854 -9.95398 -9.93843 -9.93512 -9.93083 -9.89943 -9.89467 -9.89392 -9.89140 -9.88515 -9.88213 -9.88133 -9.88072 -9.87932 -9.87832 -9.87698 -0.92278 -0.91191 -0.75193 -0.71864 -0.70520 -0.67755 -0.66744 -0.65696 -0.61899 -0.60804 -0.59452 -0.54392 -0.53393 -0.52988 -0.51117 -0.47881 -0.44939 -0.44492 -0.42962 -0.42080 -0.41150 -0.39443 -0.38863 -0.37905 -0.37579 -0.36866 -0.36609 -0.36237 -0.35436 -0.34829 -0.34327 -0.34100 -0.33693 -0.32949 -0.31261 -0.31067 -0.30756 -0.30521 -0.30100 -0.29603 -0.28798 -0.27208 -0.26099 -0.25945 -0.25223 -0.24100 -0.20618 -0.18864 -0.18276</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="156">0.00494 0.04586 0.07285 0.08487 0.08587 0.09335 0.09589 0.10344 0.10443 0.11333 0.11761 0.12022 0.12609 0.13095 0.13400 0.13852 0.14237 0.14345 0.14600 0.15423 0.15548 0.16264 0.16699 0.17267 0.17579 0.17857 0.18173 0.18376 0.18999 0.19822 0.20272 0.21009 0.21245 0.21793 0.22206 0.22948 0.23107 0.23737 0.24409 0.24650 0.24777 0.25302 0.26409 0.26859 0.27361 0.27869 0.28353 0.29458 0.30294 0.31013 0.32183 0.32748 0.33785 0.34507 0.34690 0.35321 0.36240 0.36394 0.36603 0.37450 0.38344 0.39519 0.39715 0.40340 0.40623 0.41190 0.41947 0.42842 0.43859 0.44205 0.44913 0.46419 0.46774 0.47428 0.48334 0.48939 0.49828 0.50609 0.53114 0.53797 0.54296 0.54823 0.57926 0.60243 0.61957 0.62689 0.67493 0.70268 0.73315 0.77644 0.78393 0.82067 0.85700 0.86581 0.87234 0.88401 0.89654 0.90556 0.92822 0.94052 0.95504 0.96258 0.96789 0.98015 1.00110 1.00883 1.01426 1.03951 1.06038 1.07240 1.08045 1.08286 1.08973 1.09182 1.09519 1.10988 1.12766 1.13702 1.14532 1.15424 1.17004 1.18043 1.20944 1.21936 1.24405 1.24570 1.26064 1.27378 1.28405 1.29422 1.31636 1.34726 1.38197 1.40259 1.44574 1.46182 1.57365 1.76313 1.79854 22.41323 22.44474 22.51553 22.55019 22.60107 22.61761 22.62222 22.64183 22.64898 22.65610 22.67205 22.67460 22.69993 22.71562 22.76303 41.55174 41.58141</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">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 H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.326897 -0.279106 -0.057959 0.390301 -0.477655 -0.487930 -0.527355 -0.039144 -0.770799 -0.760593 -0.327125 0.434341 -0.410958 -0.464064 -0.472922 -0.292096 -0.826746 0.202390 0.239535 0.201754 0.207703 0.240223 0.205163 0.204899 0.234094 0.215854 0.216785 0.241427 0.236736 0.207521 0.217824 0.214503 0.205899 0.202432 0.250367 0.219762 0.231276 0.225083 0.195301 0.219447 0.216547 0.225674 0.218509</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">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="17">-0.326897 -0.279106 0.144431 0.390301 -0.036366 -0.040004 -0.117293 0.194950 -0.096734 -0.098512 0.093277 0.434341 -0.208526 0.006066 -0.016563 0.122652 -0.166016</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">-1.20631086e-01 -1.69328177e-01 -1.02851417e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.99422930e+02 3.23305308e+00 1.51697529e+02 6.80890900e+00 -2.43159179e+00 1.43922196e+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">-17.4357 -10.6459 -8.7250 -0.0004 -0.0003 0.0005 19.4575 28.8256 40.2167</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="123">18.7112 28.4578 39.8982 57.3493 61.7832 84.7357 144.5919 158.6406 169.6124 186.5473 200.6456 208.4819 237.3750 241.4501 245.8623 267.2548 304.0368 314.0917 350.1507 375.2820 404.2322 408.9787 428.3504 468.4532 473.1334 506.5802 569.1813 582.2264 632.4364 672.0136 718.1190 759.6606 799.4876 804.2277 821.7651 835.5013 858.1533 881.4313 892.3581 911.4591 913.9874 915.2062 924.4319 936.3136 961.2013 980.4538 986.7733 990.0062 1000.3294 1025.6543 1026.4648 1028.1876 1054.1839 1085.5389 1089.5581 1126.7466 1130.0164 1133.8094 1142.5569 1144.7575 1168.4284 1170.3312 1187.7684 1210.4025 1219.1420 1227.7795 1233.7457 1250.6304 1263.0223 1291.1086 1296.6017 1298.1336 1308.7302 1311.3875 1325.2611 1329.7538 1339.0838 1351.4871 1365.3696 1372.0837 1376.1883 1389.4105 1392.5273 1451.7742 1454.8516 1458.1141 1461.4771 1462.6410 1465.4770 1471.0709 1472.0354 1474.1628 1474.7926 1480.4058 1490.3816 1493.0026 1701.5768 2938.7670 2953.5953 2953.9549 2958.7323 2967.4778 2980.6243 2983.0131 2986.1492 2987.5374 3004.8758 3007.5550 3008.6141 3013.1663 3023.2151 3027.0275 3054.2216 3060.5613 3061.0104 3066.6843 3071.3444 3074.5475 3078.3749 3086.4759 3092.1509 3095.2303 3098.4874</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">3.5724 3.3399 3.0854 3.0890 3.4257 3.3441 2.8082 1.9414 1.1648 2.1213 1.6945 1.8118 1.4915 1.6824 3.1154 2.0730 3.0103 2.2460 2.8089 2.2258 2.7862 2.0962 2.2625 3.4340 2.5512 3.5648 3.3669 1.9305 3.4028 4.2412 4.1282 2.7994 1.6983 1.2708 2.2403 2.6888 2.3386 2.7494 1.7382 1.6190 2.4249 1.6446 1.7570 1.8291 2.0686 1.5568 1.4121 3.7568 3.0568 2.3917 1.8008 1.5502 2.2048 1.4616 1.9582 1.6367 1.9339 2.1677 1.2464 1.3251 1.7785 2.3396 2.5099 1.3407 1.5170 1.6934 1.4030 1.6141 1.2280 1.4002 1.3711 1.3989 1.2601 1.2805 1.3017 1.4470 1.3149 1.8766 1.3687 1.5202 1.3782 1.2126 1.2451 1.0756 1.0823 1.0758 1.0541 1.0656 1.0859 1.0817 1.0631 1.0779 1.0630 1.0624 1.0945 1.0546 6.5118 1.0624 1.0464 1.0718 1.0605 1.0663 1.0374 1.0468 1.0884 1.0474 1.0669 1.0667 1.0978 1.0622 1.0965 1.0839 1.1054 1.1022 1.0983 1.0991 1.0983 1.0981 1.1013 1.0905 1.1051 1.0991 1.0987</array>
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                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H26O2/c1-12-6-8-13(9-7-12)15(2,3)17-11-14-5-4-10-16-14/h6,13-14H,4-5,7-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,9,10,15,14,13,7,6,5,16,11,12,3,8,4,2,1/E:(2,3)/CRV:6.3,12.3/rA:43OOCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s2;s4;s4;s1s8;s7;s6s12;s8;s14;s2s15;s12;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
